LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.63443 5.63443 5.63443 Created orthogonal box = (0 0 0) to (6.90074 3.98414 188.676) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.20098 7.96829 9.75912 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 = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 1 1 23 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -13.250882 -13.250882 368.48788 -29.083032 -29.083032 1163.6297 -13.250882 0 100 -13.455235 -13.455235 -2.1912215 -9.2080726 0.1586086 2.4757996 -13.455235 0 200 -13.456718 -13.456718 4.070056 5.7868095 2.9829701 3.4403885 -13.456718 0 300 -13.457091 -13.457091 -0.42261248 -0.99146884 -0.33299749 0.056628877 -13.457091 0 400 -13.457118 -13.457118 0.17461732 0.5094973 -0.31625658 0.33061125 -13.457118 0 500 -13.457123 -13.457123 0.0037027034 -0.13573724 -0.23072997 0.37757532 -13.457123 0 600 -13.457124 -13.457124 -0.0054323578 0.14322325 0.10572236 -0.26524268 -13.457124 0 700 -13.457125 -13.457125 -0.012151936 0.10606942 -0.1413542 -0.0011710307 -13.457125 0 800 -13.457412 -13.457412 -15.268612 -7.8286436 -9.0777356 -28.899457 -13.457412 0 900 -13.49418 -13.49418 -2.0709016 -1.6478072 -1.7262775 -2.83862 -13.49418 0 1000 -13.497788 -13.497788 -4.7570669 -15.43422 7.1167283 -5.9537091 -13.497788 0 1100 -13.500593 -13.500593 1.972315 7.3033111 1.5124742 -2.8988402 -13.500593 0 1200 -13.501655 -13.501655 -1.9948072 -6.0240661 -1.6033919 1.6430366 -13.501655 0 1300 -13.504745 -13.504745 -1.6912277 -0.33995023 -1.8112804 -2.9224524 -13.504745 0 1400 -13.505196 -13.505196 -0.32648962 -0.33492746 -0.52313609 -0.12140532 -13.505196 0 1500 -13.505529 -13.505529 -2.79671 6.730623 -8.0497859 -7.070967 -13.505529 0 1600 -13.505886 -13.505886 0.86219669 0.63608471 1.2344002 0.71610517 -13.505886 0 1700 -13.505994 -13.505994 1.2832795 3.9049598 -1.4535316 1.3984104 -13.505994 0 1800 -13.506057 -13.506057 -0.78714234 -1.331988 -0.77367762 -0.25576144 -13.506057 0 1900 -13.506081 -13.506081 -0.12772047 -0.21377969 0.29420456 -0.46358629 -13.506081 0 2000 -13.506089 -13.506089 -0.057972312 -0.10431704 -0.17405172 0.10445183 -13.506089 0 2100 -13.506091 -13.506091 -0.032610577 -0.054018325 -0.023007675 -0.020805729 -13.506091 0 2200 -13.506094 -13.506094 -0.078537951 -0.25773096 0.24537388 -0.22325677 -13.506094 0 2300 -13.506105 -13.506105 0.24717258 0.27480084 0.18273339 0.2839835 -13.506105 0 2400 -13.506107 -13.506107 0.088137157 0.39483638 -0.040333693 -0.090091217 -13.506107 0 2500 -13.506109 -13.506109 0.028538353 0.0069004896 0.020826372 0.057888197 -13.506109 0 2600 -13.506109 -13.506109 -0.036959404 -0.023269612 -0.022401575 -0.065207026 -13.506109 0 2700 -13.506109 -13.506109 -0.033800512 0.00076256367 -0.055037333 -0.047126768 -13.506109 0 2800 -13.506109 -13.506109 -0.015333712 -0.01693515 -0.01906535 -0.010000636 -13.506109 0 2900 -13.506109 -13.506109 -0.00068157324 0.0063283616 0.0013190688 -0.0096921501 -13.506109 0 3000 -13.506109 -13.506109 -0.0026728417 -0.0099487382 -0.0042791641 0.0062093772 -13.506109 0 3100 -13.506109 -13.506109 -0.00037776187 -0.0018009073 -0.00041395425 0.0010815759 -13.506109 0 3200 -13.506109 -13.506109 0.00027830954 0.00037301613 0.00015718341 0.00030472908 -13.506109 0 3300 -13.506109 -13.506109 -0.0001792204 -0.00018921157 -0.00016453133 -0.0001839183 -13.506109 0 3400 -13.506109 -13.506109 0.00013571765 9.3649207e-05 0.00022693129 8.657246e-05 -13.506109 0 3461 -13.506109 -13.506109 6.0545898e-05 6.0183812e-05 2.0748134e-05 0.00010070575 -13.506109 0 Loop time of 27.8149 on 1 procs for 3461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.250882373 -13.5061088993 -13.5061088993 Force two-norm initial, final = 3.94345 4.12443e-07 Force max component initial, final = 3.76749 3.26057e-07 Final line search alpha, max atom move = 1 3.26057e-07 Iterations, force evaluations = 3461 6909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.219 | 26.219 | 26.219 | 0.0 | 94.26 Neigh | 0.75889 | 0.75889 | 0.75889 | 0.0 | 2.73 Comm | 0.24177 | 0.24177 | 0.24177 | 0.0 | 0.87 Output | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5942 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 715 Dangerous builds = 425 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 : 3461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3461 -13.249382 -13.249382 366.64452 76.555478 -131.55031 1154.9284 -13.249382 0 3500 -13.446575 -13.446575 -7.9980844 -39.132614 9.5338834 5.6044778 -13.446575 0 3600 -13.451729 -13.451729 -0.73736291 -0.18546793 -0.89136369 -1.1352571 -13.451729 0 3700 -13.453035 -13.453035 0.55492871 0.19431265 1.1610665 0.30940695 -13.453035 0 3800 -13.47268 -13.47268 32.163334 22.59435 -19.688726 93.584378 -13.47268 0 3900 -13.491137 -13.491137 5.843635 11.204579 18.066628 -11.740302 -13.491137 0 4000 -13.498593 -13.498593 -2.9418162 -4.1190389 -2.5148503 -2.1915595 -13.498593 0 4100 -13.501625 -13.501625 -0.32029615 -0.70321486 0.95498055 -1.2126541 -13.501625 0 4200 -13.505369 -13.505369 0.53794304 0.28750881 1.0435093 0.28281104 -13.505369 0 4300 -13.506361 -13.506361 6.5609431 9.1268477 4.1063437 6.4496379 -13.506361 0 4400 -13.507162 -13.507162 0.10178824 -0.87446993 -0.26687555 1.4467102 -13.507162 0 4500 -13.508825 -13.508825 -0.18038642 -0.3271453 -0.33066346 0.11664951 -13.508825 0 4600 -13.509 -13.509 0.25913266 2.2631103 -0.84968484 -0.63602753 -13.509 0 4700 -13.509122 -13.509122 -0.55148937 0.67116328 -0.11047671 -2.2151547 -13.509122 0 4800 -13.509151 -13.509151 0.54576688 1.0421963 0.037017763 0.55808656 -13.509151 0 4900 -13.509166 -13.509166 1.3468146 2.6005603 0.72718204 0.71270155 -13.509166 0 5000 -13.509172 -13.509172 -0.23944289 -0.065608851 -0.4790634 -0.17365643 -13.509172 0 5100 -13.509175 -13.509175 0.021969263 0.23348295 -0.45553549 0.28796033 -13.509175 0 5200 -13.509176 -13.509176 0.080470755 0.044264711 0.044537594 0.15260996 -13.509176 0 5300 -13.509177 -13.509177 -0.052456 -0.10067224 -0.027584765 -0.029110998 -13.509177 0 5400 -13.509177 -13.509177 -0.035161009 -0.13667344 0.040720924 -0.0095305087 -13.509177 0 5500 -13.509178 -13.509178 -0.093747591 -0.12799079 -0.11625867 -0.03699331 -13.509178 0 5600 -13.509178 -13.509178 -0.0017956345 -0.019529912 0.016448254 -0.0023052458 -13.509178 0 5700 -13.509178 -13.509178 -0.0037644558 0.0091524889 -0.0013040363 -0.01914182 -13.509178 0 5800 -13.509178 -13.509178 0.014108024 -0.0019243128 0.013877494 0.030370892 -13.509178 0 5900 -13.509178 -13.509178 -0.018771482 -0.012199745 -0.02335564 -0.020759061 -13.509178 0 6000 -13.509178 -13.509178 -0.013952782 -0.0067657159 -0.021430542 -0.013662089 -13.509178 0 6100 -13.509178 -13.509178 0.0022234401 -0.0010727268 0.0036642349 0.0040788122 -13.509178 0 6200 -13.509178 -13.509178 0.00037285793 0.00048520292 -0.00020716586 0.00084053673 -13.509178 0 6300 -13.509178 -13.509178 -4.9003248e-06 -3.3760966e-05 8.0195724e-05 -6.1135732e-05 -13.509178 0 6308 -13.509178 -13.509178 -0.00013273963 -2.9229149e-05 -0.00015913647 -0.00020985328 -13.509178 0 Loop time of 23.1041 on 1 procs for 2847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.2493821716 -13.5091782412 -13.5091782412 Force two-norm initial, final = 3.94089 9.10895e-07 Force max component initial, final = 3.73984 6.79541e-07 Final line search alpha, max atom move = 1 6.79541e-07 Iterations, force evaluations = 2847 5681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.666 | 21.666 | 21.666 | 0.0 | 93.78 Neigh | 0.73626 | 0.73626 | 0.73626 | 0.0 | 3.19 Comm | 0.20901 | 0.20901 | 0.20901 | 0.0 | 0.90 Output | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4921 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 697 Dangerous builds = 449 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6308 -13.509178 -13.509178 -0.00013273964 -2.922915e-05 -0.00015913647 -0.00020985328 -13.509178 0 6324 -13.509178 -13.509178 -4.5007319e-07 -3.8291593e-05 4.5876937e-05 -8.9355634e-06 -13.509178 0 Loop time of 0.121706 on 1 procs for 16 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5091782412 -13.5091782412 -13.5091782412 Force two-norm initial, final = 9.00105e-07 2.7782e-07 Force max component initial, final = 6.79453e-07 1.48538e-07 Final line search alpha, max atom move = 0.5 7.42691e-08 Iterations, force evaluations = 16 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11828 | 0.11828 | 0.11828 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.01 Other | | 0.002559 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6324 -13.507679 -13.507679 2.2749296 -11.530722 12.340201 6.0153094 -13.507679 0 6400 -13.50771 -13.50771 0.12833719 0.050258994 0.45468989 -0.11993731 -13.50771 0 6500 -13.507712 -13.507712 0.088859456 0.23952536 -0.01014057 0.037193581 -13.507712 0 6600 -13.507712 -13.507712 0.010425285 0.038953569 0.008640803 -0.016318516 -13.507712 0 6700 -13.507712 -13.507712 -0.0019915444 -0.021091736 -0.021283956 0.036401058 -13.507712 0 6800 -13.507712 -13.507712 0.0079812009 0.0070266919 0.008426114 0.0084907968 -13.507712 0 6900 -13.507712 -13.507712 -0.0021985661 -0.0012028648 -0.0015941139 -0.0037987195 -13.507712 0 7000 -13.507712 -13.507712 0.00091368472 -0.0013882723 -3.3101614e-05 0.0041624281 -13.507712 0 7100 -13.507712 -13.507712 2.9981035e-05 0.00020263086 0.0001221933 -0.00023488105 -13.507712 0 7200 -13.507712 -13.507712 1.2375506e-07 -1.0894153e-08 1.8771202e-07 1.9444731e-07 -13.507712 0 7300 -13.507712 -13.507712 -9.7905991e-09 -8.5577788e-09 -9.9982378e-09 -1.0815781e-08 -13.507712 0 7343 -13.507712 -13.507712 7.6010024e-10 1.024343e-09 7.1185998e-10 5.4409776e-10 -13.507712 0 Loop time of 7.9218 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5076791604 -13.5077117708 -13.5077117708 Force two-norm initial, final = 0.0582014 6.32692e-12 Force max component initial, final = 0.0399545 3.31772e-12 Final line search alpha, max atom move = 1 3.31772e-12 Iterations, force evaluations = 1019 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.688 | 7.688 | 7.688 | 0.0 | 97.05 Neigh | 0.0032747 | 0.0032747 | 0.0032747 | 0.0 | 0.04 Comm | 0.055731 | 0.055731 | 0.055731 | 0.0 | 0.70 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.01 Other | | 0.1734 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 7343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7343 -13.503999 -13.503999 6.3085026 -9.5544889 12.848047 15.63195 -13.503999 0 7400 -13.504142 -13.504142 -0.18388918 -0.53123342 -0.074137778 0.053703654 -13.504142 0 7500 -13.504146 -13.504146 -0.025177223 -0.070020835 -0.018187371 0.012676538 -13.504146 0 7600 -13.504146 -13.504146 -0.0040661993 -0.0057799946 0.00073899896 -0.0071576022 -13.504146 0 7700 -13.504146 -13.504146 -0.0031799029 0.0058714877 -0.0056828651 -0.0097283314 -13.504146 0 7800 -13.504146 -13.504146 -0.0016726553 -0.0012830962 -0.0020799537 -0.0016549159 -13.504146 0 7900 -13.504146 -13.504146 3.808303e-05 6.8871184e-05 1.8627665e-05 2.6750242e-05 -13.504146 0 8000 -13.504146 -13.504146 -1.4672864e-07 -9.9674301e-07 1.6749189e-07 3.890652e-07 -13.504146 0 8049 -13.504146 -13.504146 5.6326761e-11 1.5445989e-09 -1.0809718e-09 -2.9464678e-10 -13.504146 0 Loop time of 5.49223 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.5039987462 -13.5041458839 -13.5041458839 Force two-norm initial, final = 0.0732237 1.20877e-10 Force max component initial, final = 0.0506157 2.94764e-11 Final line search alpha, max atom move = 0.5 1.47382e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3122 | 5.3122 | 5.3122 | 0.0 | 96.72 Neigh | 0.018996 | 0.018996 | 0.018996 | 0.0 | 0.35 Comm | 0.039939 | 0.039939 | 0.039939 | 0.0 | 0.73 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.01 Other | | 0.1201 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 8049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8049 -13.49945 -13.49945 7.3925073 -8.6379577 11.639317 19.176162 -13.49945 0 8100 -13.499665 -13.499665 -0.14214588 -0.16739848 -0.11943527 -0.1396039 -13.499665 0 8200 -13.499671 -13.499671 0.02017516 -0.15477482 0.1360423 0.079258005 -13.499671 0 8300 -13.499671 -13.499671 0.069759818 0.18891047 0.091645894 -0.071276907 -13.499671 0 8400 -13.499672 -13.499672 -0.039989259 -0.0066235378 -0.066554637 -0.046789602 -13.499672 0 8500 -13.499672 -13.499672 -0.0053007798 -0.0048170145 -0.016833166 0.005747841 -13.499672 0 8600 -13.499672 -13.499672 -0.0011142113 -0.00019793793 -0.00010396079 -0.0030407352 -13.499672 0 8700 -13.499672 -13.499672 -9.8884249e-05 -0.00020395 -8.5897317e-05 -6.8054324e-06 -13.499672 0 8800 -13.499672 -13.499672 -6.440983e-06 -5.3577e-07 -1.1442232e-05 -7.3449472e-06 -13.499672 0 8836 -13.499672 -13.499672 1.1751674e-07 5.132066e-07 -1.7509381e-07 1.4437431e-08 -13.499672 0 Loop time of 6.09374 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4994499879 -13.4996719709 -13.4996719709 Force two-norm initial, final = 0.0789893 2.51454e-09 Force max component initial, final = 0.0621036 1.66276e-09 Final line search alpha, max atom move = 0.5 8.3138e-10 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8905 | 5.8905 | 5.8905 | 0.0 | 96.66 Neigh | 0.026223 | 0.026223 | 0.026223 | 0.0 | 0.43 Comm | 0.043929 | 0.043929 | 0.043929 | 0.0 | 0.72 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.02 Other | | 0.132 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48337 ave 48337 max 48337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48337 Ave neighs/atom = 416.698 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 : 8836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8836 -13.494951 -13.494951 7.3537291 -6.9374477 9.6346486 19.363986 -13.494951 0 8900 -13.495158 -13.495158 -0.45747794 0.064973505 -0.58781767 -0.84958967 -13.495158 0 9000 -13.495168 -13.495168 -0.16808239 -0.39656596 -0.057926276 -0.049754949 -13.495168 0 9100 -13.49517 -13.49517 0.098048786 0.24475876 0.2529021 -0.2035145 -13.49517 0 9200 -13.495171 -13.495171 0.061521034 0.013893071 0.086779159 0.083890873 -13.495171 0 9300 -13.495171 -13.495171 -0.0107088 -0.084613799 0.03543531 0.017052089 -13.495171 0 9400 -13.495171 -13.495171 -0.0016708821 -0.018037042 0.010325943 0.0026984525 -13.495171 0 9500 -13.495171 -13.495171 -0.0011392666 -0.015269571 0.0052838224 0.0065679486 -13.495171 0 9600 -13.495172 -13.495172 0.003430548 0.0039352942 0.0028209881 0.0035353617 -13.495172 0 9700 -13.495172 -13.495172 -1.6965651e-06 -1.742257e-06 1.5759365e-07 -3.5050321e-06 -13.495172 0 9800 -13.495172 -13.495172 -4.1150441e-08 -8.3353078e-08 -5.5931215e-08 1.583297e-08 -13.495172 0 9900 -13.495172 -13.495172 -6.4130089e-09 -9.8472021e-09 -1.0254558e-08 8.6273361e-10 -13.495172 0 10000 -13.495172 -13.495172 -6.2938441e-11 -4.4934925e-11 -8.7627812e-11 -5.6252587e-11 -13.495172 0 10012 -13.495172 -13.495172 -3.4100361e-10 -4.2302244e-10 -1.4938715e-10 -4.5060123e-10 -13.495172 0 Loop time of 9.25692 on 1 procs for 1176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4949507969 -13.4951715005 -13.4951715005 Force two-norm initial, final = 0.0747987 2.0704e-12 Force max component initial, final = 0.0627258 1.45956e-12 Final line search alpha, max atom move = 1 1.45956e-12 Iterations, force evaluations = 1176 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9688 | 8.9688 | 8.9688 | 0.0 | 96.89 Neigh | 0.021215 | 0.021215 | 0.021215 | 0.0 | 0.23 Comm | 0.065236 | 0.065236 | 0.065236 | 0.0 | 0.70 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.01 Other | | 0.2 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 10012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10012 -13.491057 -13.491057 6.4601094 -5.2545803 7.6093255 17.025583 -13.491057 0 10100 -13.491224 -13.491224 -0.11678358 -0.048138677 -0.13751057 -0.1647015 -13.491224 0 10200 -13.491226 -13.491226 -0.054860308 -0.05449086 -0.081427044 -0.02866302 -13.491226 0 10300 -13.491226 -13.491226 -0.017392108 -0.0088156689 0.0014711219 -0.044831778 -13.491226 0 10385 -13.491226 -13.491226 1.6628232e-06 0.00010514742 3.7727993e-05 -0.00013788695 -13.491226 0 Loop time of 2.89005 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4910571951 -13.4912264246 -13.4912264246 Force two-norm initial, final = 0.0638665 1.17418e-06 Force max component initial, final = 0.055163 4.46738e-07 Final line search alpha, max atom move = 0.5 2.23369e-07 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7869 | 2.7869 | 2.7869 | 0.0 | 96.43 Neigh | 0.01704 | 0.01704 | 0.01704 | 0.0 | 0.59 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 0.75 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.02 Other | | 0.0638 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10385 -13.488084 -13.488084 5.115151 -3.3840665 5.5162174 13.213302 -13.488084 0 10400 -13.488165 -13.488165 -0.41517307 -0.85293577 0.60969775 -1.0022812 -13.488165 0 10500 -13.488185 -13.488185 -0.21210324 -0.50451182 -0.38070027 0.24890236 -13.488185 0 10600 -13.488186 -13.488186 -0.0047472561 -0.0084829538 0.0044175559 -0.01017637 -13.488186 0 10700 -13.488186 -13.488186 0.00071240087 0.00070529297 0.0018073603 -0.00037545066 -13.488186 0 10746 -13.488186 -13.488186 0.00010604369 0.00018586794 0.00037458864 -0.00024232553 -13.488186 0 Loop time of 2.78134 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4880842162 -13.4881855985 -13.4881855985 Force two-norm initial, final = 0.0485277 2.33044e-06 Force max component initial, final = 0.0428196 1.21407e-06 Final line search alpha, max atom move = 1 1.21407e-06 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6838 | 2.6838 | 2.6838 | 0.0 | 96.49 Neigh | 0.01534 | 0.01534 | 0.01534 | 0.0 | 0.55 Comm | 0.020704 | 0.020704 | 0.020704 | 0.0 | 0.74 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.01 Other | | 0.06097 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 10746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10746 -13.486193 -13.486193 3.1124269 -2.4254581 3.368964 8.3937749 -13.486193 0 10800 -13.486234 -13.486234 0.080619053 -0.57009993 0.64316901 0.16878808 -13.486234 0 10900 -13.486234 -13.486234 0.013136973 -0.0088621711 -0.001779196 0.050052287 -13.486234 0 11000 -13.486234 -13.486234 -0.001974652 0.0010202153 0.00039313396 -0.0073373052 -13.486234 0 11100 -13.486234 -13.486234 -5.2534281e-05 -4.7695222e-05 -4.4981777e-05 -6.4925844e-05 -13.486234 0 11200 -13.486234 -13.486234 -4.3408227e-05 -1.1046558e-05 -5.7436032e-05 -6.1742091e-05 -13.486234 0 11300 -13.486234 -13.486234 -2.6490844e-06 3.3059308e-05 -8.7346967e-06 -3.2271865e-05 -13.486234 0 11400 -13.486234 -13.486234 2.0235785e-05 3.8260997e-05 2.1791085e-05 6.5527315e-07 -13.486234 0 11452 -13.486234 -13.486234 -1.4258827e-09 -5.5762141e-09 1.5624098e-08 -1.4325532e-08 -13.486234 0 Loop time of 5.37486 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.486192771 -13.4862343663 -13.4862343663 Force two-norm initial, final = 0.0308905 7.50083e-09 Force max component initial, final = 0.0272056 1.54701e-09 Final line search alpha, max atom move = 0.5 7.73503e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2104 | 5.2104 | 5.2104 | 0.0 | 96.94 Neigh | 0.0066209 | 0.0066209 | 0.0066209 | 0.0 | 0.12 Comm | 0.03869 | 0.03869 | 0.03869 | 0.0 | 0.72 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.01 Other | | 0.1181 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11452 -13.485453 -13.485453 1.2666148 -0.86254243 1.319317 3.3430697 -13.485453 0 11500 -13.48546 -13.48546 -0.022948827 0.017068879 -0.065839046 -0.020076315 -13.48546 0 11600 -13.48546 -13.48546 -0.0051001961 -0.0031759836 -0.015593631 0.0034690266 -13.48546 0 11700 -13.48546 -13.48546 -0.0030244392 -0.0027599716 -0.00079394517 -0.0055194007 -13.48546 0 11800 -13.48546 -13.48546 -0.00066014364 -0.0013824576 -0.0043258499 0.0037278766 -13.48546 0 11900 -13.48546 -13.48546 0.00020542781 -3.8229106e-05 0.0003423326 0.00031217995 -13.48546 0 12000 -13.48546 -13.48546 3.7046026e-05 0.00012278554 -9.8591226e-06 -1.7883355e-06 -13.48546 0 12100 -13.48546 -13.48546 -6.1688069e-05 -7.2619823e-05 -4.3094661e-05 -6.9349724e-05 -13.48546 0 12200 -13.48546 -13.48546 3.3705288e-06 -1.8710656e-06 1.1113801e-05 8.6885144e-07 -13.48546 0 12300 -13.48546 -13.48546 -2.725846e-05 -5.1975984e-05 -2.2291597e-05 -7.5077986e-06 -13.48546 0 12400 -13.48546 -13.48546 1.430472e-07 1.3613069e-07 1.5686122e-07 1.3614969e-07 -13.48546 0 12500 -13.48546 -13.48546 -2.2056839e-07 -2.8838016e-07 2.3799626e-08 -3.9712464e-07 -13.48546 0 12515 -13.48546 -13.48546 -1.5640746e-09 -1.2326094e-09 -2.0517857e-09 -1.4078287e-09 -13.48546 0 Loop time of 8.28538 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854532205 -13.4854599391 -13.4854599391 Force two-norm initial, final = 0.0121987 9.53443e-11 Force max component initial, final = 0.0108365 2.43195e-11 Final line search alpha, max atom move = 0.5 1.21598e-11 Iterations, force evaluations = 1063 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0382 | 8.0382 | 8.0382 | 0.0 | 97.02 Neigh | 0.0043244 | 0.0043244 | 0.0043244 | 0.0 | 0.05 Comm | 0.059286 | 0.059286 | 0.059286 | 0.0 | 0.72 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.02 Other | | 0.182 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 12515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12515 -13.485889 -13.485889 -0.80175628 0.19248191 -0.74735642 -1.8503943 -13.485889 0 12600 -13.48589 -13.48589 0.075725777 -0.016347508 0.078764065 0.16476078 -13.48589 0 12700 -13.485891 -13.485891 0.022391199 0.0093404907 0.050677758 0.0071553494 -13.485891 0 12800 -13.485891 -13.485891 0.012522651 0.027110455 0.014563056 -0.0041055567 -13.485891 0 12900 -13.485891 -13.485891 0.008409165 0.0095762319 0.011807588 0.003843675 -13.485891 0 13000 -13.485891 -13.485891 -0.0017222806 -0.0018274212 -0.0014274506 -0.0019119701 -13.485891 0 13100 -13.485891 -13.485891 0.00010163981 2.6133568e-05 8.0760629e-05 0.00019802524 -13.485891 0 13200 -13.485891 -13.485891 -2.7277226e-06 -9.6077642e-07 -5.7041299e-07 -6.6519784e-06 -13.485891 0 13212 -13.485891 -13.485891 -7.7468072e-06 -2.6471351e-06 -1.0548886e-05 -1.00444e-05 -13.485891 0 Loop time of 5.33871 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4858886433 -13.4858905617 -13.4858905617 Force two-norm initial, final = 0.00660715 5.7184e-08 Force max component initial, final = 0.00599827 3.41946e-08 Final line search alpha, max atom move = 1 3.41946e-08 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1799 | 5.1799 | 5.1799 | 0.0 | 97.02 Neigh | 0.0019948 | 0.0019948 | 0.0019948 | 0.0 | 0.04 Comm | 0.038169 | 0.038169 | 0.038169 | 0.0 | 0.71 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.02 Other | | 0.1177 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 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 : 13212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13212 -13.487492 -13.487492 -2.3814064 2.100444 -2.620179 -6.6244843 -13.487492 0 13300 -13.487517 -13.487517 -0.1166554 0.029563983 -0.28832308 -0.0912071 -13.487517 0 13400 -13.487518 -13.487518 -0.048312844 -0.089987152 -0.01836366 -0.036587719 -13.487518 0 13500 -13.487518 -13.487518 0.01129376 0.041265517 0.053003131 -0.060387367 -13.487518 0 13600 -13.487518 -13.487518 -0.010959622 -0.016391145 -0.0054492782 -0.011038443 -13.487518 0 13700 -13.487518 -13.487518 0.00013020976 0.0019079041 -0.0037214322 0.0022041574 -13.487518 0 13800 -13.487518 -13.487518 0.0025396164 0.0010240015 0.0069783664 -0.00038351873 -13.487518 0 13900 -13.487518 -13.487518 -0.0010491167 -0.0014557631 -0.00074903186 -0.00094255519 -13.487518 0 13941 -13.487518 -13.487518 6.3415068e-07 5.2681818e-06 -1.1538114e-05 8.1723837e-06 -13.487518 0 Loop time of 5.65373 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4874915048 -13.4875184847 -13.4875184847 Force two-norm initial, final = 0.0244925 6.33226e-07 Force max component initial, final = 0.0214735 8.87452e-08 Final line search alpha, max atom move = 0.5 4.43726e-08 Iterations, force evaluations = 729 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4767 | 5.4767 | 5.4767 | 0.0 | 96.87 Neigh | 0.011459 | 0.011459 | 0.011459 | 0.0 | 0.20 Comm | 0.040419 | 0.040419 | 0.040419 | 0.0 | 0.71 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.01 Other | | 0.1241 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 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 : 13941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13941 -13.490197 -13.490197 -4.1519108 3.2016554 -4.5325851 -11.124803 -13.490197 0 14000 -13.490272 -13.490272 0.672497 -0.30199596 0.6637288 1.6557582 -13.490272 0 14100 -13.490274 -13.490274 -0.070962416 -0.07901784 -0.045488402 -0.088381006 -13.490274 0 14200 -13.490274 -13.490274 0.067024901 0.06630558 0.050363667 0.084405455 -13.490274 0 14300 -13.490274 -13.490274 -0.010876505 -0.018508809 0.024725308 -0.038846014 -13.490274 0 14400 -13.490274 -13.490274 -0.0049785559 -0.0029333201 -0.0050631417 -0.0069392058 -13.490274 0 14500 -13.490274 -13.490274 -0.0062527662 -0.023158638 -0.00072917944 0.0051295189 -13.490274 0 14600 -13.490274 -13.490274 -0.00022971823 -0.00029292929 -0.00060196559 0.00020574018 -13.490274 0 14700 -13.490274 -13.490274 -0.00089864605 -0.0011923474 -0.0012401155 -0.00026347527 -13.490274 0 14800 -13.490274 -13.490274 -1.4285045e-05 -1.4797453e-05 -1.3835698e-05 -1.4221985e-05 -13.490274 0 14900 -13.490274 -13.490274 -1.1409713e-06 -1.1861443e-06 -1.2227543e-06 -1.0140153e-06 -13.490274 0 15000 -13.490274 -13.490274 -1.3449333e-10 -6.5164639e-09 -5.2032381e-09 1.1316222e-08 -13.490274 0 15001 -13.490274 -13.490274 -1.3449333e-10 -6.5164639e-09 -5.2032381e-09 1.1316222e-08 -13.490274 0 Loop time of 8.22604 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4901971406 -13.4902743772 -13.4902743772 Force two-norm initial, final = 0.0410027 1.39673e-10 Force max component initial, final = 0.0360585 3.66799e-11 Final line search alpha, max atom move = 0.5 1.83399e-11 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.974 | 7.974 | 7.974 | 0.0 | 96.94 Neigh | 0.014226 | 0.014226 | 0.014226 | 0.0 | 0.17 Comm | 0.05801 | 0.05801 | 0.05801 | 0.0 | 0.71 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.01 Other | | 0.1783 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 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 : 15001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15001 -13.493873 -13.493873 -5.8580146 4.1566172 -6.5146194 -15.216042 -13.493873 0 15100 -13.494012 -13.494012 0.027059124 0.267423 0.27734081 -0.46358645 -13.494012 0 15200 -13.494015 -13.494015 -0.022020414 -0.0024678926 0.23143836 -0.29503171 -13.494015 0 15300 -13.494016 -13.494016 0.082014055 0.20085932 -0.026897633 0.072080481 -13.494016 0 15400 -13.494016 -13.494016 0.0084920648 0.0045685543 0.015691539 0.0052161011 -13.494016 0 15500 -13.494016 -13.494016 0.0082966406 0.014666002 0.0038362168 0.0063877033 -13.494016 0 15600 -13.494016 -13.494016 0.0002803889 -0.00021916003 0.00031161424 0.00074871248 -13.494016 0 15700 -13.494016 -13.494016 -6.283621e-05 1.15881e-05 -0.00026770542 6.7608693e-05 -13.494016 0 15720 -13.494016 -13.494016 1.2137741e-07 -2.2478138e-07 -4.5466142e-08 6.3437975e-07 -13.494016 0 Loop time of 5.60379 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4938732299 -13.4940163621 -13.4940163621 Force two-norm initial, final = 0.0562416 8.03432e-08 Force max component initial, final = 0.0493125 2.28148e-08 Final line search alpha, max atom move = 0.5 1.14074e-08 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4227 | 5.4227 | 5.4227 | 0.0 | 96.77 Neigh | 0.019067 | 0.019067 | 0.019067 | 0.0 | 0.34 Comm | 0.040038 | 0.040038 | 0.040038 | 0.0 | 0.71 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.01 Other | | 0.121 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 18 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 : 15720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15720 -13.498251 -13.498251 -6.6083036 5.8381061 -8.2119734 -17.451043 -13.498251 0 15800 -13.498444 -13.498444 -0.099933589 -0.20848041 -0.12783126 0.036510903 -13.498444 0 15900 -13.498448 -13.498448 -0.0021459677 -0.033524709 -0.10573124 0.13281804 -13.498448 0 16000 -13.498448 -13.498448 -0.020688367 -0.020339218 0.0031933787 -0.044919261 -13.498448 0 16100 -13.498448 -13.498448 -0.019786965 -0.028947363 0.0092534843 -0.039667017 -13.498448 0 16200 -13.498448 -13.498448 0.00047130621 0.001099032 0.00067021143 -0.00035532479 -13.498448 0 16300 -13.498448 -13.498448 -2.4080639e-05 -3.1730541e-05 -2.5145134e-05 -1.5366243e-05 -13.498448 0 16400 -13.498448 -13.498448 3.8617481e-08 -3.7848546e-08 -3.9611283e-08 1.9331227e-07 -13.498448 0 16431 -13.498448 -13.498448 -1.0584827e-08 -8.2443036e-09 -2.4326031e-08 8.1585272e-10 -13.498448 0 Loop time of 5.52913 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4982507021 -13.4984480315 -13.4984480315 Force two-norm initial, final = 0.0663838 1.29199e-10 Force max component initial, final = 0.0565449 7.88104e-11 Final line search alpha, max atom move = 0.5 3.94052e-11 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3436 | 5.3436 | 5.3436 | 0.0 | 96.64 Neigh | 0.024605 | 0.024605 | 0.024605 | 0.0 | 0.45 Comm | 0.040004 | 0.040004 | 0.040004 | 0.0 | 0.72 Output | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.01 Other | | 0.1194 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 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 : 16431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16431 -13.502852 -13.502852 -6.8229703 7.3999843 -9.8567145 -18.012181 -13.502852 0 16500 -13.503065 -13.503065 0.2413396 0.20989071 -0.41893866 0.93306673 -13.503065 0 16600 -13.503067 -13.503067 0.060946311 0.033710455 0.17239011 -0.023261633 -13.503067 0 16700 -13.503067 -13.503067 -0.0063438838 -0.005060188 -0.0051027967 -0.0088686668 -13.503067 0 16800 -13.503067 -13.503067 -3.0123451e-05 -0.00052180544 -0.0018022663 0.0022337014 -13.503067 0 16900 -13.503067 -13.503067 -0.0015311368 -0.0018792126 -0.0014860519 -0.0012281459 -13.503067 0 17000 -13.503067 -13.503067 -5.212733e-05 -3.7852458e-05 9.2408565e-05 -0.0002109381 -13.503067 0 17100 -13.503067 -13.503067 5.6429195e-06 5.8094505e-06 8.4650584e-06 2.6542495e-06 -13.503067 0 17137 -13.503067 -13.503067 -7.6776516e-09 1.8019005e-08 -2.279184e-08 -1.826012e-08 -13.503067 0 Loop time of 5.41182 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5028518563 -13.5030667926 -13.5030667926 Force two-norm initial, final = 0.0717932 8.68504e-09 Force max component initial, final = 0.0583505 1.77971e-09 Final line search alpha, max atom move = 0.5 8.89856e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2258 | 5.2258 | 5.2258 | 0.0 | 96.56 Neigh | 0.026013 | 0.026013 | 0.026013 | 0.0 | 0.48 Comm | 0.040252 | 0.040252 | 0.040252 | 0.0 | 0.74 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.01 Other | | 0.1188 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 17137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17137 -13.506907 -13.506907 -6.1794932 8.919386 -11.188962 -16.268904 -13.506907 0 17200 -13.507066 -13.507066 -0.61452033 -1.1717802 0.11368457 -0.78546536 -13.507066 0 17300 -13.507073 -13.507073 0.35699916 0.89113488 0.15086935 0.028993254 -13.507073 0 17400 -13.507075 -13.507075 0.03295445 -0.12197743 0.14498007 0.075860704 -13.507075 0 17500 -13.507076 -13.507076 -0.017903903 -0.072210524 -0.0084473247 0.026946139 -13.507076 0 17600 -13.507076 -13.507076 -0.0052469329 -0.0037028449 -0.007230459 -0.0048074946 -13.507076 0 17700 -13.507076 -13.507076 0.0092923282 0.0070514338 0.012763928 0.0080616229 -13.507076 0 17800 -13.507076 -13.507076 -1.3262102e-05 -2.7708539e-05 -2.2496991e-05 1.0419226e-05 -13.507076 0 17843 -13.507076 -13.507076 -2.0308837e-08 -1.3121696e-06 1.9986673e-07 1.0513764e-06 -13.507076 0 Loop time of 5.5168 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5069073243 -13.5070763315 -13.5070763315 Force two-norm initial, final = 0.0710116 7.70618e-08 Force max component initial, final = 0.0526917 1.56975e-08 Final line search alpha, max atom move = 0.5 7.84875e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3285 | 5.3285 | 5.3285 | 0.0 | 96.59 Neigh | 0.026136 | 0.026136 | 0.026136 | 0.0 | 0.47 Comm | 0.04058 | 0.04058 | 0.04058 | 0.0 | 0.74 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.01 Other | | 0.1206 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 17843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17843 -13.509301 -13.509301 -3.4548515 10.548675 -11.936538 -8.9766909 -13.509301 0 17900 -13.509362 -13.509362 0.43053639 0.49592971 0.77600491 0.019674531 -13.509362 0 18000 -13.509363 -13.509363 -0.010806073 -0.041132108 0.025188304 -0.016474415 -13.509363 0 18100 -13.509363 -13.509363 0.069820066 0.088016787 0.11567166 0.0057717554 -13.509363 0 18200 -13.509363 -13.509363 -0.00097402594 0.010253448 -0.006743567 -0.006431959 -13.509363 0 18300 -13.509363 -13.509363 -0.010759904 -0.013008533 -0.010885346 -0.0083858319 -13.509363 0 18400 -13.509363 -13.509363 0.0026741656 0.0032703089 0.0033964984 0.0013556895 -13.509363 0 18500 -13.509363 -13.509363 -4.9309078e-05 -5.6188421e-07 -0.00017106093 2.3695583e-05 -13.509363 0 18549 -13.509363 -13.509363 -1.8584632e-07 -1.7762432e-07 -1.5850812e-07 -2.2140653e-07 -13.509363 0 Loop time of 5.52569 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5093014053 -13.5093629183 -13.5093629183 Force two-norm initial, final = 0.0595425 2.65876e-08 Force max component initial, final = 0.0386526 4.60157e-09 Final line search alpha, max atom move = 0.5 2.30079e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3625 | 5.3625 | 5.3625 | 0.0 | 97.05 Neigh | 0.002388 | 0.002388 | 0.002388 | 0.0 | 0.04 Comm | 0.039165 | 0.039165 | 0.039165 | 0.0 | 0.71 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.01 Other | | 0.1206 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 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 : 18549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18549 -13.50871 -13.50871 0.98681998 12.019609 -11.698271 2.6391213 -13.50871 0 18600 -13.508724 -13.508724 -0.036543093 0.19707887 -0.096995133 -0.20971301 -13.508724 0 18700 -13.508724 -13.508724 -0.0019806055 -0.0070131127 -0.0031885657 0.0042598619 -13.508724 0 18800 -13.508724 -13.508724 0.011526429 0.0054784703 0.010179982 0.018920833 -13.508724 0 18900 -13.508724 -13.508724 0.00010971566 -0.0006526953 -0.0026048123 0.0035866546 -13.508724 0 19000 -13.508724 -13.508724 0.0011037908 0.00065192103 0.003690244 -0.0010307927 -13.508724 0 19100 -13.508724 -13.508724 -7.7163635e-05 8.968689e-05 -0.00015367591 -0.00016750189 -13.508724 0 19200 -13.508724 -13.508724 -0.00025859144 -0.0003298316 -0.00036294798 -8.2994756e-05 -13.508724 0 19255 -13.508724 -13.508724 -3.3791282e-07 -2.6940087e-07 -4.8687649e-07 -2.5746109e-07 -13.508724 0 Loop time of 5.51536 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.508709545 -13.508724304 -13.508724304 Force two-norm initial, final = 0.0550064 7.83478e-08 Force max component initial, final = 0.0389175 1.80369e-08 Final line search alpha, max atom move = 0.5 9.01844e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3517 | 5.3517 | 5.3517 | 0.0 | 97.03 Neigh | 0.0023298 | 0.0023298 | 0.0023298 | 0.0 | 0.04 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 0.70 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.02 Other | | 0.1214 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 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 : 19255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19255 -13.504202 -13.504202 6.878394 12.597931 -10.353743 18.390994 -13.504202 0 19300 -13.504404 -13.504404 0.31613188 0.049879936 0.95063093 -0.052115212 -13.504404 0 19400 -13.50441 -13.50441 0.18424383 0.087284579 0.14147151 0.3239754 -13.50441 0 19500 -13.50441 -13.50441 -0.048081841 -0.13565124 4.2198895e-05 -0.0086364784 -13.50441 0 19600 -13.50441 -13.50441 -0.0036056119 -0.16149754 0.042974119 0.10770658 -13.50441 0 19700 -13.504411 -13.504411 -0.0001251677 1.8471926e-05 -0.00082583284 0.00043185781 -13.504411 0 19800 -13.504411 -13.504411 -0.00072513083 -0.0032680748 -0.0036219739 0.0047146562 -13.504411 0 19900 -13.504411 -13.504411 -0.00063390877 0.001550091 0.0017188664 -0.0051706837 -13.504411 0 20000 -13.504411 -13.504411 0.0029476028 0.0032160349 0.0027843844 0.0028423892 -13.504411 0 20100 -13.504411 -13.504411 -0.00021409937 -0.00034272692 -0.00064104737 0.00034147618 -13.504411 0 20200 -13.504411 -13.504411 -8.6939846e-05 1.4422949e-06 -2.5982141e-05 -0.00023627969 -13.504411 0 20300 -13.504411 -13.504411 0.00040147412 0.00048961821 0.00046098392 0.00025382024 -13.504411 0 20370 -13.504411 -13.504411 -1.0949756e-05 6.6342706e-06 -4.4802134e-06 -3.5003326e-05 -13.504411 0 Loop time of 8.69027 on 1 procs for 1115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5042017181 -13.5044105522 -13.5044105522 Force two-norm initial, final = 0.0806271 1.38425e-07 Force max component initial, final = 0.0595487 1.13331e-07 Final line search alpha, max atom move = 1 1.13331e-07 Iterations, force evaluations = 1115 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4213 | 8.4213 | 8.4213 | 0.0 | 96.91 Neigh | 0.015316 | 0.015316 | 0.015316 | 0.0 | 0.18 Comm | 0.062179 | 0.062179 | 0.062179 | 0.0 | 0.72 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 0.02 Other | | 0.1898 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 20370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20370 -13.495906 -13.495906 13.090742 11.674742 -8.2305942 35.828078 -13.495906 0 20400 -13.496535 -13.496535 -0.58672962 0.10776489 -2.4781127 0.61015894 -13.496535 0 20500 -13.496602 -13.496602 -0.30226325 -0.076919793 -0.69841259 -0.13145735 -13.496602 0 20600 -13.496604 -13.496604 -0.057961229 -0.00095133762 -0.13993026 -0.033002091 -13.496604 0 20700 -13.496604 -13.496604 -0.01556389 -0.029944337 0.0053906827 -0.022138015 -13.496604 0 20800 -13.496604 -13.496604 -0.048808753 -0.036498778 -0.071210858 -0.038716623 -13.496604 0 20900 -13.496604 -13.496604 0.015072364 0.022006397 0.011186551 0.012024144 -13.496604 0 21000 -13.496604 -13.496604 -0.0053169841 -0.0035197672 -0.0077734535 -0.0046577317 -13.496604 0 21100 -13.496604 -13.496604 -0.00019771707 -0.0028256904 -0.0037174926 0.0059500317 -13.496604 0 21200 -13.496604 -13.496604 -0.00016548309 -4.9343645e-05 -6.3956175e-05 -0.00038314944 -13.496604 0 21289 -13.496604 -13.496604 -6.3797652e-07 -6.5765355e-07 -1.4557465e-06 1.994705e-07 -13.496604 0 Loop time of 7.11447 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4959055357 -13.4966042798 -13.4966042798 Force two-norm initial, final = 0.127305 7.7421e-09 Force max component initial, final = 0.116031 4.71716e-09 Final line search alpha, max atom move = 1 4.71716e-09 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8705 | 6.8705 | 6.8705 | 0.0 | 96.57 Neigh | 0.037196 | 0.037196 | 0.037196 | 0.0 | 0.52 Comm | 0.051455 | 0.051455 | 0.051455 | 0.0 | 0.72 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.01 Other | | 0.154 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21289 -13.485078 -13.485078 17.441891 9.4071156 -5.9105843 48.829142 -13.485078 0 21300 -13.486062 -13.486062 10.522214 1.1763123 1.531414 28.858914 -13.486062 0 21400 -13.486326 -13.486326 -0.22915602 -0.35431561 0.12696474 -0.46011721 -13.486326 0 21500 -13.48633 -13.48633 -0.12494898 -0.062022404 -0.19295165 -0.11987289 -13.48633 0 21600 -13.486331 -13.486331 -0.058251389 -0.14060033 0.04083078 -0.074984621 -13.486331 0 21700 -13.486331 -13.486331 -0.0034646894 -0.018334545 -0.025723508 0.033663985 -13.486331 0 21800 -13.486331 -13.486331 0.0024777406 0.0023097163 0.0070419876 -0.0019184821 -13.486331 0 21900 -13.486331 -13.486331 -0.00013036385 0.00011151221 -1.4012087e-06 -0.00050120256 -13.486331 0 21943 -13.486331 -13.486331 5.1887552e-05 -3.3400281e-05 -9.7736678e-05 0.00028679961 -13.486331 0 Loop time of 5.07081 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4850780181 -13.4863314175 -13.4863314175 Force two-norm initial, final = 0.165697 3.04849e-06 Force max component initial, final = 0.158195 9.29044e-07 Final line search alpha, max atom move = 1 9.29044e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8737 | 4.8737 | 4.8737 | 0.0 | 96.11 Neigh | 0.048747 | 0.048747 | 0.048747 | 0.0 | 0.96 Comm | 0.038174 | 0.038174 | 0.038174 | 0.0 | 0.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.01 Other | | 0.1093 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 21943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21943 -13.473291 -13.473291 20.110929 6.8601962 -3.7814683 57.254058 -13.473291 0 22000 -13.474856 -13.474856 1.0272511 1.495978 -4.1627334 5.7485087 -13.474856 0 22100 -13.474905 -13.474905 -0.38923824 -0.34653469 -1.0436005 0.2224205 -13.474905 0 22200 -13.47491 -13.47491 -0.01895055 0.026666849 -0.0082898335 -0.075228665 -13.47491 0 22300 -13.47491 -13.47491 -0.083508875 -0.12314929 -0.046195694 -0.081181643 -13.47491 0 22400 -13.47491 -13.47491 0.0084165801 0.0054973571 0.078057703 -0.05830532 -13.47491 0 22500 -13.47491 -13.47491 -0.0009427348 -0.00014283535 0.00064247872 -0.0033278478 -13.47491 0 22600 -13.47491 -13.47491 -0.00050266901 -0.00019542666 -0.00053865736 -0.000773923 -13.47491 0 22649 -13.47491 -13.47491 -1.3146122e-08 -1.8232557e-08 6.4916716e-09 -2.7697479e-08 -13.47491 0 Loop time of 5.62115 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4732910764 -13.4749101463 -13.4749101463 Force two-norm initial, final = 0.191269 2.46258e-08 Force max component initial, final = 0.185585 5.99024e-09 Final line search alpha, max atom move = 0.5 2.99512e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4071 | 5.4071 | 5.4071 | 0.0 | 96.19 Neigh | 0.04934 | 0.04934 | 0.04934 | 0.0 | 0.88 Comm | 0.042006 | 0.042006 | 0.042006 | 0.0 | 0.75 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.01 Other | | 0.1218 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 22649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22649 -13.461731 -13.461731 20.341231 3.7824513 -2.2888629 59.530104 -13.461731 0 22700 -13.463374 -13.463374 3.0026221 2.5611306 6.8906849 -0.44394907 -13.463374 0 22800 -13.463428 -13.463428 0.069872707 -0.69143265 0.2471218 0.65392897 -13.463428 0 22900 -13.463431 -13.463431 0.16902323 0.15220307 0.085760902 0.26910573 -13.463431 0 23000 -13.463432 -13.463432 -0.061100161 -0.037417728 -0.075273461 -0.070609294 -13.463432 0 23100 -13.463432 -13.463432 0.095098083 0.12250377 0.070218016 0.092572459 -13.463432 0 23200 -13.463432 -13.463432 -0.036889435 -0.035830397 0.00307744 -0.077915349 -13.463432 0 23300 -13.463432 -13.463432 -0.017213009 -0.017092067 -0.027570259 -0.0069767 -13.463432 0 23400 -13.463432 -13.463432 -0.00079707271 8.6344029e-05 -0.0035864132 0.0011088511 -13.463432 0 23500 -13.463432 -13.463432 0.00027397426 -0.0011958899 0.0012789441 0.00073886854 -13.463432 0 23586 -13.463432 -13.463432 -4.6949342e-06 -3.9308955e-05 -1.7000525e-05 4.2224677e-05 -13.463432 0 Loop time of 7.23712 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.461730561 -13.4634324931 -13.4634324931 Force two-norm initial, final = 0.197642 2.42976e-07 Force max component initial, final = 0.193079 1.36939e-07 Final line search alpha, max atom move = 1 1.36939e-07 Iterations, force evaluations = 937 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9733 | 6.9733 | 6.9733 | 0.0 | 96.36 Neigh | 0.050163 | 0.050163 | 0.050163 | 0.0 | 0.69 Comm | 0.054038 | 0.054038 | 0.054038 | 0.0 | 0.75 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.01 Other | | 0.1583 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 23586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23586 -13.451024 -13.451024 19.463816 1.5041672 -1.0703411 57.957621 -13.451024 0 23600 -13.452305 -13.452305 1.6232393 0.5990464 0.15917538 4.1114962 -13.452305 0 23700 -13.452591 -13.452591 0.065498332 -0.034925523 0.58362156 -0.35220104 -13.452591 0 23800 -13.452601 -13.452601 0.26543886 0.3621014 0.027963673 0.40625151 -13.452601 0 23900 -13.452602 -13.452602 0.03300746 -0.23921871 0.12698661 0.21125449 -13.452602 0 24000 -13.452604 -13.452604 0.0028784103 0.00099345699 0.0034474197 0.0041943542 -13.452604 0 24100 -13.452604 -13.452604 0.00057654642 0.0020920634 -0.00018104628 -0.00018137789 -13.452604 0 24200 -13.452604 -13.452604 0.00058446522 0.0005473926 0.00014525341 0.0010607496 -13.452604 0 24300 -13.452604 -13.452604 -1.6826626e-05 -5.912619e-05 -4.9903079e-05 5.8549391e-05 -13.452604 0 24400 -13.452604 -13.452604 1.3015565e-06 1.0521843e-06 1.546237e-06 1.3062482e-06 -13.452604 0 24500 -13.452604 -13.452604 2.0446333e-09 2.2066303e-08 -1.1222898e-08 -4.7095057e-09 -13.452604 0 24556 -13.452604 -13.452604 1.0864297e-08 1.1417653e-08 1.0694141e-08 1.0481097e-08 -13.452604 0 Loop time of 7.55279 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4510237783 -13.452604006 -13.452604006 Force two-norm initial, final = 0.191989 6.13968e-11 Force max component initial, final = 0.188098 3.70831e-11 Final line search alpha, max atom move = 1 3.70831e-11 Iterations, force evaluations = 970 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2893 | 7.2893 | 7.2893 | 0.0 | 96.51 Neigh | 0.040499 | 0.040499 | 0.040499 | 0.0 | 0.54 Comm | 0.055919 | 0.055919 | 0.055919 | 0.0 | 0.74 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.02 Other | | 0.1656 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 24556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24556 -13.441471 -13.441471 17.645556 -0.1756085 -0.56010263 53.672379 -13.441471 0 24600 -13.442763 -13.442763 0.2903107 0.041166538 0.51912826 0.31063731 -13.442763 0 24700 -13.442821 -13.442821 0.011413572 -0.029263961 0.014292632 0.049212046 -13.442821 0 24800 -13.442822 -13.442822 0.27884858 0.21205623 0.25844649 0.36604302 -13.442822 0 24900 -13.442822 -13.442822 0.0065226832 0.02215155 0.015132917 -0.017716417 -13.442822 0 25000 -13.442822 -13.442822 -0.0007519828 0.0016343138 -0.0049724414 0.0010821792 -13.442822 0 25100 -13.442822 -13.442822 0.0067889568 0.017872037 -0.002000669 0.0044955019 -13.442822 0 25200 -13.442822 -13.442822 -0.00078376291 0.00029779574 -0.0014968846 -0.0011521998 -13.442822 0 25300 -13.442822 -13.442822 -2.2241109e-05 5.1108585e-07 2.5100678e-05 -9.2335092e-05 -13.442822 0 25400 -13.442822 -13.442822 -1.113832e-05 -1.7618316e-05 -1.4509704e-05 -1.2869396e-06 -13.442822 0 25500 -13.442822 -13.442822 -8.7481366e-08 -1.8575072e-07 2.6053926e-07 -3.3723264e-07 -13.442822 0 25600 -13.442822 -13.442822 -2.3984752e-10 -1.6462579e-10 -7.7234257e-10 2.1742581e-10 -13.442822 0 25621 -13.442822 -13.442822 -4.9168916e-10 -6.0589659e-10 -3.8600896e-10 -4.8316194e-10 -13.442822 0 Loop time of 8.22433 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 = -13.4414706184 -13.4428218376 -13.4428218376 Force two-norm initial, final = 0.177717 2.82612e-12 Force max component initial, final = 0.174301 1.96904e-12 Final line search alpha, max atom move = 1 1.96904e-12 Iterations, force evaluations = 1065 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9456 | 7.9456 | 7.9456 | 0.0 | 96.61 Neigh | 0.036121 | 0.036121 | 0.036121 | 0.0 | 0.44 Comm | 0.060137 | 0.060137 | 0.060137 | 0.0 | 0.73 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.02 Other | | 0.1809 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 25621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25621 -13.433167 -13.433167 15.52762 -1.2225674 -0.25704559 48.062473 -13.433167 0 25700 -13.43423 -13.43423 -0.095569428 -0.059588597 -0.10853175 -0.11858794 -13.43423 0 25800 -13.434243 -13.434243 0.0097205594 0.010707713 -0.055841053 0.074295017 -13.434243 0 25900 -13.434244 -13.434244 0.12054894 0.12419635 0.20820597 0.029244508 -13.434244 0 26000 -13.434244 -13.434244 0.0010064667 0.0076867219 -0.0032747468 -0.001392575 -13.434244 0 26100 -13.434244 -13.434244 0.005661549 0.00058429814 0.0083488555 0.0080514935 -13.434244 0 26200 -13.434244 -13.434244 -0.0019809956 -0.0037761709 -0.0010174254 -0.0011493904 -13.434244 0 26300 -13.434244 -13.434244 0.00061457293 0.00014346213 0.0017849027 -8.4646031e-05 -13.434244 0 26322 -13.434244 -13.434244 -0.00074927576 -0.00012898799 -0.001100041 -0.0010187983 -13.434244 0 Loop time of 5.49045 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4331668564 -13.4342437142 -13.4342437142 Force two-norm initial, final = 0.159182 4.9574e-06 Force max component initial, final = 0.156178 3.57634e-06 Final line search alpha, max atom move = 1 3.57634e-06 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2912 | 5.2912 | 5.2912 | 0.0 | 96.37 Neigh | 0.037685 | 0.037685 | 0.037685 | 0.0 | 0.69 Comm | 0.040654 | 0.040654 | 0.040654 | 0.0 | 0.74 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.02 Other | | 0.1199 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 26322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26322 -13.426071 -13.426071 13.324403 -1.8017784 -0.049609784 41.824596 -13.426071 0 26400 -13.426872 -13.426872 -3.5935774 -2.2163669 -2.103024 -6.4613413 -13.426872 0 26500 -13.42689 -13.42689 -0.13857434 -1.0905714 0.12474415 0.55010422 -13.42689 0 26600 -13.42689 -13.42689 0.10391972 0.031774063 0.15344501 0.12654008 -13.42689 0 26700 -13.42689 -13.42689 0.008035314 0.016162101 0.0016909646 0.0062528763 -13.42689 0 26800 -13.42689 -13.42689 0.00079313223 0.00019177623 -0.0015257108 0.0037133313 -13.42689 0 26900 -13.42689 -13.42689 -6.1575211e-05 -0.0001032996 -3.3021494e-05 -4.8404538e-05 -13.42689 0 27000 -13.42689 -13.42689 3.3416321e-07 9.6879545e-07 5.5970312e-07 -5.2600893e-07 -13.42689 0 27100 -13.42689 -13.42689 -6.1199635e-08 2.3510015e-08 -1.0110433e-07 -1.0600459e-07 -13.42689 0 27200 -13.42689 -13.42689 7.4632076e-11 -2.9144437e-09 1.2171781e-09 1.9211619e-09 -13.42689 0 27219 -13.42689 -13.42689 5.2671035e-11 1.5047835e-10 1.8884245e-10 -1.8130769e-10 -13.42689 0 Loop time of 6.92952 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4260708799 -13.4268904472 -13.4268904472 Force two-norm initial, final = 0.138608 1.18476e-12 Force max component initial, final = 0.135984 6.14254e-13 Final line search alpha, max atom move = 1 6.14254e-13 Iterations, force evaluations = 897 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.695 | 6.695 | 6.695 | 0.0 | 96.62 Neigh | 0.031114 | 0.031114 | 0.031114 | 0.0 | 0.45 Comm | 0.050526 | 0.050526 | 0.050526 | 0.0 | 0.73 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.02 Other | | 0.1515 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 27219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27219 -13.420129 -13.420129 11.160033 -2.0140964 0.058543765 35.435652 -13.420129 0 27300 -13.420713 -13.420713 -0.20249027 -0.20061269 -0.18998027 -0.21687785 -13.420713 0 27400 -13.420722 -13.420722 -0.11963635 0.001922186 -0.097293969 -0.26353728 -13.420722 0 27500 -13.420723 -13.420723 -0.022027385 0.016873649 -0.00065971664 -0.082296087 -13.420723 0 27600 -13.420723 -13.420723 0.025375002 0.025811897 0.036765572 0.013547536 -13.420723 0 27700 -13.420723 -13.420723 -4.3784547e-05 1.1981226e-05 -2.6130176e-05 -0.00011720469 -13.420723 0 27800 -13.420723 -13.420723 1.477305e-05 1.4541675e-05 -2.4978992e-06 3.2275375e-05 -13.420723 0 27900 -13.420723 -13.420723 -4.8873476e-07 8.0280753e-08 -5.1216005e-07 -1.034325e-06 -13.420723 0 27925 -13.420723 -13.420723 -3.9025946e-10 -3.0250068e-09 1.2364258e-09 6.1780267e-10 -13.420723 0 Loop time of 5.47722 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4201293105 -13.420722657 -13.420722657 Force two-norm initial, final = 0.117519 2.23855e-10 Force max component initial, final = 0.115269 4.69912e-11 Final line search alpha, max atom move = 0.5 2.34956e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2851 | 5.2851 | 5.2851 | 0.0 | 96.49 Neigh | 0.030969 | 0.030969 | 0.030969 | 0.0 | 0.57 Comm | 0.040354 | 0.040354 | 0.040354 | 0.0 | 0.74 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.02 Other | | 0.1198 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 27925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27925 -13.415276 -13.415276 9.0889522 -1.9659331 0.10506299 29.127727 -13.415276 0 28000 -13.415654 -13.415654 0.55614192 1.9971485 1.0244452 -1.3531679 -13.415654 0 28100 -13.415669 -13.415669 0.5780983 0.47691407 0.1911542 1.0662266 -13.415669 0 28200 -13.415674 -13.415674 -0.026166598 0.33436465 -0.18342217 -0.22944228 -13.415674 0 28300 -13.415681 -13.415681 -0.038460256 -0.027445249 -0.039077331 -0.048858188 -13.415681 0 28400 -13.415681 -13.415681 0.0070877888 -0.0076283953 0.0050652736 0.023826488 -13.415681 0 28500 -13.415681 -13.415681 -0.0024225855 -0.00069926741 -0.0050725503 -0.0014959388 -13.415681 0 28600 -13.415681 -13.415681 0.00047760909 0.00069912394 0.00035640371 0.00037729963 -13.415681 0 28700 -13.415681 -13.415681 -1.1271119e-05 -0.00010909433 -1.8700091e-05 9.3981062e-05 -13.415681 0 28800 -13.415681 -13.415681 5.8942839e-06 -2.8092206e-05 5.3635691e-06 4.0411488e-05 -13.415681 0 28900 -13.415681 -13.415681 1.5002195e-06 1.6107439e-07 -1.3821525e-06 5.7217366e-06 -13.415681 0 28982 -13.415681 -13.415681 -5.375774e-10 -2.9033196e-09 1.396876e-09 -1.0628854e-10 -13.415681 0 Loop time of 8.06643 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4152759932 -13.4156814707 -13.4156814707 Force two-norm initial, final = 0.0966673 1.82086e-10 Force max component initial, final = 0.094791 3.77939e-11 Final line search alpha, max atom move = 0.5 1.88969e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8112 | 7.8112 | 7.8112 | 0.0 | 96.84 Neigh | 0.020947 | 0.020947 | 0.020947 | 0.0 | 0.26 Comm | 0.057832 | 0.057832 | 0.057832 | 0.0 | 0.72 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.02 Other | | 0.1749 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 28982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28982 -13.411447 -13.411447 6.9910451 -2.0271826 0.084365073 22.915953 -13.411447 0 29000 -13.411663 -13.411663 -0.405483 0.44510342 0.55877947 -2.2203319 -13.411663 0 29100 -13.411702 -13.411702 -0.39664715 -0.46864559 -0.39323601 -0.32805985 -13.411702 0 29200 -13.411703 -13.411703 -0.0068174183 -0.0037295896 -0.030764454 0.014041789 -13.411703 0 29300 -13.411703 -13.411703 -0.016581774 -0.068736353 -0.015423949 0.03441498 -13.411703 0 29400 -13.411703 -13.411703 0.0087642069 0.011912288 0.032716117 -0.018335785 -13.411703 0 29500 -13.411703 -13.411703 0.005792181 0.0024899965 0.0051432502 0.0097432964 -13.411703 0 29600 -13.411703 -13.411703 -0.00070435946 -0.0021762724 -0.0010627163 0.0011259103 -13.411703 0 29700 -13.411703 -13.411703 -9.4840715e-05 -0.00030590054 0.001285258 -0.0012638796 -13.411703 0 29710 -13.411703 -13.411703 -9.1761425e-05 4.1230521e-05 -0.00020803476 -0.00010848003 -13.411703 0 Loop time of 5.64555 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4114469913 -13.4117027895 -13.4117027895 Force two-norm initial, final = 0.0761845 9.97495e-07 Force max component initial, final = 0.074603 6.77437e-07 Final line search alpha, max atom move = 0.5 3.38719e-07 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.464 | 5.464 | 5.464 | 0.0 | 96.78 Neigh | 0.017372 | 0.017372 | 0.017372 | 0.0 | 0.31 Comm | 0.040425 | 0.040425 | 0.040425 | 0.0 | 0.72 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.02 Other | | 0.1227 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 29710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29710 -13.408599 -13.408599 5.1358837 -1.5651588 -0.058633457 17.031443 -13.408599 0 29800 -13.40874 -13.40874 0.20133448 0.28119651 0.49844142 -0.17563448 -13.40874 0 29900 -13.408743 -13.408743 -0.030144426 0.0055486049 -0.14565766 0.049675778 -13.408743 0 30000 -13.408743 -13.408743 -0.030805836 -0.086630518 0.041410197 -0.047197187 -13.408743 0 30100 -13.408743 -13.408743 -0.043105003 -0.087880612 -0.042799773 0.0013653749 -13.408743 0 30200 -13.408743 -13.408743 -0.00043092357 -0.0012773929 5.0238011e-05 -6.5615866e-05 -13.408743 0 30300 -13.408743 -13.408743 -0.00054656595 0.00076464376 -0.0013598997 -0.001044442 -13.408743 0 30400 -13.408743 -13.408743 2.875814e-05 -0.00013562823 -0.0001238579 0.00034576055 -13.408743 0 30416 -13.408743 -13.408743 -7.9340313e-07 -1.245905e-06 -5.2238549e-07 -6.1191885e-07 -13.408743 0 Loop time of 5.4154 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4085994291 -13.4087429676 -13.4087429676 Force two-norm initial, final = 0.0566437 6.36627e-08 Force max component initial, final = 0.0554624 1.22208e-08 Final line search alpha, max atom move = 0.5 6.11038e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2405 | 5.2405 | 5.2405 | 0.0 | 96.77 Neigh | 0.014841 | 0.014841 | 0.014841 | 0.0 | 0.27 Comm | 0.039625 | 0.039625 | 0.039625 | 0.0 | 0.73 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.02 Other | | 0.1194 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 30416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30416 -13.406682 -13.406682 3.4553751 -1.043662 -0.068696331 11.478484 -13.406682 0 30500 -13.406748 -13.406748 -0.026992992 0.010906206 -0.077566988 -0.014318194 -13.406748 0 30600 -13.406748 -13.406748 -0.010632278 -0.03359529 0.03793253 -0.036234075 -13.406748 0 30700 -13.406748 -13.406748 -0.016325615 0.022322281 -0.046466167 -0.024832961 -13.406748 0 30800 -13.406748 -13.406748 0.005389303 0.0096119566 0.0096485947 -0.0030926422 -13.406748 0 30900 -13.406748 -13.406748 0.0015472815 -0.00015107493 -5.6770603e-05 0.0048496901 -13.406748 0 31000 -13.406748 -13.406748 -0.00094866447 -0.0011652539 -0.0011879432 -0.00049279627 -13.406748 0 31028 -13.406748 -13.406748 -8.0513533e-05 -0.00041269323 -0.00040607057 0.0005772232 -13.406748 0 Loop time of 4.65924 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 = -13.4066824334 -13.4067481739 -13.4067481739 Force two-norm initial, final = 0.0381685 2.7261e-06 Force max component initial, final = 0.0373876 1.88013e-06 Final line search alpha, max atom move = 1 1.88013e-06 Iterations, force evaluations = 612 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5112 | 4.5112 | 4.5112 | 0.0 | 96.82 Neigh | 0.010546 | 0.010546 | 0.010546 | 0.0 | 0.23 Comm | 0.033803 | 0.033803 | 0.033803 | 0.0 | 0.73 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.02 Other | | 0.1028 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 31028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31028 -13.405669 -13.405669 1.7497531 -0.58996847 0.0070258451 5.8322019 -13.405669 0 31100 -13.405686 -13.405686 0.13783815 0.12207968 0.064754723 0.22668005 -13.405686 0 31200 -13.405686 -13.405686 -0.019825635 -0.023212442 -0.066885611 0.030621149 -13.405686 0 31300 -13.405687 -13.405687 -0.095171606 -0.115975 -0.101939 -0.067600815 -13.405687 0 31400 -13.405687 -13.405687 -0.015832759 -0.027491845 -0.011273933 -0.0087324981 -13.405687 0 31500 -13.405687 -13.405687 0.00061585997 0.0008223839 0.00045348781 0.00057170818 -13.405687 0 31600 -13.405687 -13.405687 -0.00010118881 -0.00011447925 -2.9438554e-05 -0.00015964863 -13.405687 0 31700 -13.405687 -13.405687 1.0838544e-05 6.7181573e-06 -1.6543357e-05 4.2340831e-05 -13.405687 0 31800 -13.405687 -13.405687 6.0599724e-07 1.585341e-06 6.5797328e-07 -4.2532251e-07 -13.405687 0 31900 -13.405687 -13.405687 -5.0849927e-07 -1.3740835e-07 -5.0179472e-07 -8.8629476e-07 -13.405687 0 32000 -13.405687 -13.405687 -1.3129927e-07 -1.7660695e-07 -5.3516677e-07 3.1787591e-07 -13.405687 0 32085 -13.405687 -13.405687 -1.9413837e-09 9.7917769e-10 -5.554667e-09 -1.2486617e-09 -13.405687 0 Loop time of 8.21018 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4056685718 -13.4056867424 -13.4056867424 Force two-norm initial, final = 0.0194343 4.21267e-10 Force max component initial, final = 0.0189994 8.82743e-11 Final line search alpha, max atom move = 0.5 4.41372e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9626 | 7.9626 | 7.9626 | 0.0 | 96.98 Neigh | 0.0066102 | 0.0066102 | 0.0066102 | 0.0 | 0.08 Comm | 0.058621 | 0.058621 | 0.058621 | 0.0 | 0.71 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.02 Other | | 0.1809 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 32085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32085 -13.405547 -13.405547 0.24374989 -0.084494151 0.01660275 0.79914109 -13.405547 0 32100 -13.405547 -13.405547 -0.0073302617 0.018532212 -0.012304878 -0.028218119 -13.405547 0 32200 -13.405547 -13.405547 -0.0003825746 0.0033423595 0.0030325376 -0.0075226209 -13.405547 0 32300 -13.405547 -13.405547 -0.00020257402 0.0030168773 -0.0052282839 0.0016036846 -13.405547 0 32400 -13.405547 -13.405547 -4.2473049e-05 -0.00049003436 3.9416719e-05 0.0003231985 -13.405547 0 32440 -13.405547 -13.405547 5.195741e-09 5.1084107e-08 -4.3772031e-09 -3.1119681e-08 -13.405547 0 Loop time of 2.79586 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4055467492 -13.4055470797 -13.4055470797 Force two-norm initial, final = 0.00266182 2.31897e-08 Force max component initial, final = 0.00260355 4.50066e-09 Final line search alpha, max atom move = 0.5 2.25033e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7136 | 2.7136 | 2.7136 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.71 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.02 Other | | 0.06181 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32440 -13.406306 -13.406306 -1.0719889 0.66904077 0.092784302 -3.9777918 -13.406306 0 32500 -13.406315 -13.406315 -0.2891438 -0.8759799 -0.073988914 0.08253741 -13.406315 0 32600 -13.406315 -13.406315 -0.0033515776 -0.0041750199 0.0011937202 -0.0070734331 -13.406315 0 32700 -13.406315 -13.406315 -0.000465925 -0.00051855644 7.0765862e-05 -0.00094998442 -13.406315 0 32800 -13.406315 -13.406315 -0.00049695459 -0.0005117683 -0.0002696057 -0.00070948978 -13.406315 0 32900 -13.406315 -13.406315 8.0515355e-05 7.8566434e-05 7.1414863e-05 9.1564768e-05 -13.406315 0 33000 -13.406315 -13.406315 -0.00014818508 -0.00019359546 -0.00010157986 -0.00014937992 -13.406315 0 33100 -13.406315 -13.406315 4.2466917e-05 0.00010040273 -1.290863e-05 3.9906648e-05 -13.406315 0 33171 -13.406315 -13.406315 8.0507913e-09 3.0587491e-06 -2.544107e-06 -4.9048972e-07 -13.406315 0 Loop time of 5.65815 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4063058869 -13.406315083 -13.406315083 Force two-norm initial, final = 0.0133887 1.51469e-08 Force max component initial, final = 0.0129595 9.96471e-09 Final line search alpha, max atom move = 0.5 4.98236e-09 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4864 | 5.4864 | 5.4864 | 0.0 | 96.97 Neigh | 0.0044777 | 0.0044777 | 0.0044777 | 0.0 | 0.08 Comm | 0.040444 | 0.040444 | 0.040444 | 0.0 | 0.71 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.02 Other | | 0.1257 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 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 : 33171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33171 -13.407963 -13.407963 -2.9924502 0.66666327 -0.24423865 -9.3997752 -13.407963 0 33200 -13.408006 -13.408006 -0.076085403 -0.11876194 -0.42410043 0.31460617 -13.408006 0 33300 -13.408009 -13.408009 -0.12892336 -0.28596185 -0.51250462 0.41169639 -13.408009 0 33400 -13.40801 -13.40801 0.10857439 0.19825902 0.19418356 -0.066719406 -13.40801 0 33500 -13.40801 -13.40801 -0.010491249 -0.067869032 -0.018650304 0.055045588 -13.40801 0 33600 -13.40801 -13.40801 0.0041598012 0.005536257 0.0063515387 0.0005916079 -13.40801 0 33700 -13.40801 -13.40801 0.0024498608 -9.8667642e-05 0.0034275081 0.0040207419 -13.40801 0 33800 -13.40801 -13.40801 0.00045793597 3.1078983e-05 0.00052157693 0.00082115199 -13.40801 0 33877 -13.40801 -13.40801 -1.5678391e-07 4.4939448e-07 -4.5694369e-08 -8.7405186e-07 -13.40801 0 Loop time of 5.43938 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4079632845 -13.4080102316 -13.4080102316 Force two-norm initial, final = 0.0312112 2.0677e-07 Force max component initial, final = 0.0306226 5.53204e-08 Final line search alpha, max atom move = 0.5 2.76602e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2706 | 5.2706 | 5.2706 | 0.0 | 96.90 Neigh | 0.0085752 | 0.0085752 | 0.0085752 | 0.0 | 0.16 Comm | 0.03925 | 0.03925 | 0.03925 | 0.0 | 0.72 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.01 Other | | 0.1199 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 33877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33877 -13.410549 -13.410549 -4.3797566 1.0215866 0.04785233 -14.208709 -13.410549 0 33900 -13.410648 -13.410648 -0.18132108 -0.1110945 -0.045349732 -0.38751899 -13.410648 0 34000 -13.410658 -13.410658 -0.09202796 -0.016344577 0.10243428 -0.36217358 -13.410658 0 34100 -13.410659 -13.410659 -0.078175302 0.036175756 -0.28298905 0.01228739 -13.410659 0 34200 -13.41066 -13.41066 0.13855696 0.089944338 0.24152332 0.084203214 -13.41066 0 34300 -13.41066 -13.41066 0.0026774799 0.026155494 -0.01217903 -0.0059440237 -13.41066 0 34400 -13.41066 -13.41066 -0.00076262789 -0.0089969824 0.033661286 -0.026952187 -13.41066 0 34500 -13.41066 -13.41066 -0.0031782512 -0.001918475 -0.0050597395 -0.002556539 -13.41066 0 34600 -13.41066 -13.41066 -0.00016921817 -0.0010425392 0.00039154473 0.00014333999 -13.41066 0 34700 -13.41066 -13.41066 -4.3333607e-05 -4.7831442e-06 -8.4174638e-05 -4.1043039e-05 -13.41066 0 34800 -13.41066 -13.41066 -4.3345407e-06 -1.6538226e-05 -2.3576391e-06 5.8922433e-06 -13.41066 0 34900 -13.41066 -13.41066 -1.5128859e-07 6.6925509e-08 -4.9008705e-07 -3.0704234e-08 -13.41066 0 34922 -13.41066 -13.41066 -8.2521474e-09 -1.3879077e-08 -8.2213773e-09 -2.6559874e-09 -13.41066 0 Loop time of 8.12026 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4105489954 -13.4106601423 -13.4106601423 Force two-norm initial, final = 0.0471779 9.51961e-11 Force max component initial, final = 0.0462829 4.51993e-11 Final line search alpha, max atom move = 1 4.51993e-11 Iterations, force evaluations = 1045 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8747 | 7.8747 | 7.8747 | 0.0 | 96.98 Neigh | 0.0097032 | 0.0097032 | 0.0097032 | 0.0 | 0.12 Comm | 0.057315 | 0.057315 | 0.057315 | 0.0 | 0.71 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.02 Other | | 0.177 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 34922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34922 -13.414105 -13.414105 -5.9819083 1.3340145 -0.20379098 -19.075948 -13.414105 0 35000 -13.414305 -13.414305 0.030850862 0.053178078 0.0022671198 0.037107387 -13.414305 0 35100 -13.414308 -13.414308 0.063713927 -0.026883696 0.04727482 0.17075066 -13.414308 0 35200 -13.414308 -13.414308 0.00016078405 0.010556541 0.008976347 -0.019050536 -13.414308 0 35300 -13.414308 -13.414308 -1.8735668e-05 4.7178107e-06 -3.5343939e-05 -2.5580875e-05 -13.414308 0 35335 -13.414308 -13.414308 -2.2224547e-06 5.229543e-06 -4.2751929e-05 3.0855022e-05 -13.414308 0 Loop time of 3.19215 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4141050291 -13.4143083303 -13.4143083303 Force two-norm initial, final = 0.0633307 5.63325e-07 Force max component initial, final = 0.0621245 1.39196e-07 Final line search alpha, max atom move = 0.5 6.95979e-08 Iterations, force evaluations = 413 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0724 | 3.0724 | 3.0724 | 0.0 | 96.25 Neigh | 0.025917 | 0.025917 | 0.025917 | 0.0 | 0.81 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 0.75 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.02 Other | | 0.06912 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 35335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35335 -13.418683 -13.418683 -7.3166163 1.7974195 0.013835787 -23.761104 -13.418683 0 35400 -13.418997 -13.418997 -0.17074549 -0.88052687 -0.15698144 0.52527185 -13.418997 0 35500 -13.419004 -13.419004 -0.17053185 0.047340502 -0.1799753 -0.37896077 -13.419004 0 35600 -13.419005 -13.419005 -0.092562254 -0.0083846298 -0.12040623 -0.1488959 -13.419005 0 35700 -13.419007 -13.419007 0.033988295 0.025806566 0.04464452 0.031513799 -13.419007 0 35800 -13.419007 -13.419007 -0.0052697433 0.0081002158 -0.031720857 0.0078114109 -13.419007 0 35900 -13.419007 -13.419007 -0.0047841219 0.00051919622 -0.007924527 -0.006947035 -13.419007 0 36000 -13.419007 -13.419007 -0.00033473736 0.00024316499 -0.00065148823 -0.00059588884 -13.419007 0 36041 -13.419007 -13.419007 8.1594047e-07 -4.7555904e-06 1.2055851e-06 5.9978267e-06 -13.419007 0 Loop time of 5.4394 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.418683462 -13.4190069528 -13.4190069528 Force two-norm initial, final = 0.0789159 8.75117e-07 Force max component initial, final = 0.0773614 1.58613e-07 Final line search alpha, max atom move = 0.5 7.93067e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2483 | 5.2483 | 5.2483 | 0.0 | 96.49 Neigh | 0.030284 | 0.030284 | 0.030284 | 0.0 | 0.56 Comm | 0.040727 | 0.040727 | 0.040727 | 0.0 | 0.75 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.01 Other | | 0.1191 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36041 -13.424337 -13.424337 -9.0115563 1.6376393 -0.091387781 -28.580921 -13.424337 0 36100 -13.42479 -13.42479 -0.078222163 -0.062109176 -0.76172169 0.58916438 -13.42479 0 36200 -13.424802 -13.424802 -0.41262341 0.41693633 -0.28452072 -1.3702858 -13.424802 0 36300 -13.424806 -13.424806 0.36524222 0.23259076 0.24625515 0.61688075 -13.424806 0 36400 -13.424812 -13.424812 -0.22873189 -0.32391553 -0.094575393 -0.26770475 -13.424812 0 36500 -13.424814 -13.424814 -0.0030017296 0.0046246007 -0.005105579 -0.0085242104 -13.424814 0 36600 -13.424814 -13.424814 -0.0054777504 -0.023459782 -0.00058585823 0.0076123887 -13.424814 0 36700 -13.424814 -13.424814 0.0064566658 0.0017465459 0.012229294 0.0053941579 -13.424814 0 36800 -13.424814 -13.424814 0.00059067749 -0.0011719646 -0.00011334561 0.0030573426 -13.424814 0 36850 -13.424814 -13.424814 0.0014563717 0.0023556999 0.00079865729 0.001214758 -13.424814 0 Loop time of 6.23681 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 = -13.4243370257 -13.4248138616 -13.4248138616 Force two-norm initial, final = 0.0947975 9.03162e-06 Force max component initial, final = 0.0930223 7.66362e-06 Final line search alpha, max atom move = 1 7.66362e-06 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0226 | 6.0226 | 6.0226 | 0.0 | 96.57 Neigh | 0.030299 | 0.030299 | 0.030299 | 0.0 | 0.49 Comm | 0.045926 | 0.045926 | 0.045926 | 0.0 | 0.74 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.02 Other | | 0.1368 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36850 -13.431131 -13.431131 -10.574429 1.4896792 -0.027396041 -33.185569 -13.431131 0 36900 -13.431749 -13.431749 -1.541751 -2.9593252 -1.0112237 -0.65470412 -13.431749 0 37000 -13.431787 -13.431787 -0.066635757 -0.052746348 -0.26498294 0.11782201 -13.431787 0 37100 -13.431788 -13.431788 -0.041064673 0.0042047413 -0.0047624781 -0.12263628 -13.431788 0 37200 -13.431789 -13.431789 -0.011772296 0.064556224 -0.10002337 0.00015025614 -13.431789 0 37300 -13.431789 -13.431789 9.8074717e-05 -0.0018729199 0.00097107567 0.0011960684 -13.431789 0 37400 -13.431789 -13.431789 0.00013906969 0.00020907067 7.718804e-05 0.00013095036 -13.431789 0 37500 -13.431789 -13.431789 -4.6627434e-08 -5.4613985e-06 7.2698375e-06 -1.9483213e-06 -13.431789 0 37556 -13.431789 -13.431789 -2.261457e-08 -1.902477e-08 -3.7312439e-08 -1.1506501e-08 -13.431789 0 Loop time of 5.41334 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.431130852 -13.4317889613 -13.4317889613 Force two-norm initial, final = 0.109996 1.57496e-08 Force max component initial, final = 0.107965 3.21185e-09 Final line search alpha, max atom move = 0.5 1.60592e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2004 | 5.2004 | 5.2004 | 0.0 | 96.07 Neigh | 0.051315 | 0.051315 | 0.051315 | 0.0 | 0.95 Comm | 0.041883 | 0.041883 | 0.041883 | 0.0 | 0.77 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.01 Other | | 0.1188 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 50 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 : 37556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37556 -13.439112 -13.439112 -12.120268 1.0960084 0.10149045 -37.558304 -13.439112 0 37600 -13.43993 -13.43993 0.73887352 4.6477602 2.3736343 -4.804774 -13.43993 0 37700 -13.439971 -13.439971 -0.2810778 0.13849587 -0.67048205 -0.31124722 -13.439971 0 37800 -13.439974 -13.439974 0.045813595 0.025422944 0.31465261 -0.20263477 -13.439974 0 37900 -13.439975 -13.439975 -0.052470667 0.061094873 -0.11754877 -0.10095811 -13.439975 0 38000 -13.439976 -13.439976 0.019020676 -8.2178634e-05 0.021992889 0.035151316 -13.439976 0 38100 -13.439976 -13.439976 0.021914085 0.030841695 0.034879532 2.1028723e-05 -13.439976 0 38200 -13.439976 -13.439976 0.014762345 0.023508843 0.010903993 0.009874199 -13.439976 0 38300 -13.439976 -13.439976 0.010666743 0.0088880236 0.010651741 0.012460465 -13.439976 0 38400 -13.439976 -13.439976 -0.0011062238 -0.0012972466 -0.0012107217 -0.00081070319 -13.439976 0 38500 -13.439976 -13.439976 -2.4581997e-05 -0.0001771385 0.00012288852 -1.9496003e-05 -13.439976 0 38600 -13.439976 -13.439976 0.00036036597 0.00034067402 0.00043158126 0.00030884265 -13.439976 0 38638 -13.439976 -13.439976 8.6790358e-07 1.0218918e-05 -7.8770082e-06 2.6180089e-07 -13.439976 0 Loop time of 8.41093 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4391121862 -13.4399757084 -13.4399757084 Force two-norm initial, final = 0.124413 6.08894e-08 Force max component initial, final = 0.122132 3.32096e-08 Final line search alpha, max atom move = 0.5 1.66048e-08 Iterations, force evaluations = 1082 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1069 | 8.1069 | 8.1069 | 0.0 | 96.38 Neigh | 0.054528 | 0.054528 | 0.054528 | 0.0 | 0.65 Comm | 0.063171 | 0.063171 | 0.063171 | 0.0 | 0.75 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.02 Other | | 0.1848 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 38638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38638 -13.448287 -13.448287 -13.581247 0.3962779 0.33965883 -41.479678 -13.448287 0 38700 -13.449309 -13.449309 0.55032976 0.76099095 0.23780807 0.65219025 -13.449309 0 38800 -13.449366 -13.449366 0.29311264 0.22054559 0.315365 0.34342734 -13.449366 0 38900 -13.449368 -13.449368 -0.052949134 -0.0055389034 -0.14995883 -0.0033496673 -13.449368 0 39000 -13.44937 -13.44937 0.18337865 0.04403869 0.24746537 0.25863189 -13.44937 0 39100 -13.44937 -13.44937 -0.01675365 -0.057373625 -0.059795766 0.066908442 -13.44937 0 39200 -13.44937 -13.44937 0.010459841 -0.0063032622 -0.011211317 0.048894103 -13.44937 0 39300 -13.44937 -13.44937 0.0069039429 0.0048142798 0.002914767 0.012982782 -13.44937 0 39400 -13.44937 -13.44937 -0.0024710297 -0.0031078087 -0.0059370486 0.0016317684 -13.44937 0 39500 -13.44937 -13.44937 0.0089882978 0.014789976 0.0091331638 0.0030417534 -13.44937 0 39600 -13.44937 -13.44937 -0.00051827667 -0.00060912268 -0.00030837262 -0.00063733472 -13.44937 0 39698 -13.44937 -13.44937 3.3065391e-07 -9.7716975e-06 -1.0067263e-05 2.0830922e-05 -13.44937 0 Loop time of 8.23431 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4482874105 -13.4493697682 -13.4493697682 Force two-norm initial, final = 0.13735 2.35268e-07 Force max component initial, final = 0.134811 6.77036e-08 Final line search alpha, max atom move = 0.5 3.38518e-08 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9165 | 7.9165 | 7.9165 | 0.0 | 96.14 Neigh | 0.073266 | 0.073266 | 0.073266 | 0.0 | 0.89 Comm | 0.062874 | 0.062874 | 0.062874 | 0.0 | 0.76 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.01 Other | | 0.18 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 39698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39698 -13.458586 -13.458586 -14.848627 -0.68618911 0.75194443 -44.611635 -13.458586 0 39700 -13.458643 -13.458643 -4.594916 -6.170891 -6.3569414 -1.2569157 -13.458643 0 39800 -13.459858 -13.459858 0.29742831 0.21080956 0.83893441 -0.15745905 -13.459858 0 39900 -13.459865 -13.459865 0.043851295 -0.14985759 -0.026939129 0.30835061 -13.459865 0 40000 -13.459866 -13.459866 -0.008405894 -0.012835296 -0.0069554491 -0.0054269367 -13.459866 0 40100 -13.459866 -13.459866 0.014746131 0.016785067 0.0076316406 0.019821684 -13.459866 0 40200 -13.459866 -13.459866 0.00094430504 0.0034939411 -0.0053516267 0.0046906008 -13.459866 0 40300 -13.459866 -13.459866 0.00069584525 0.0032936051 -0.0010146704 -0.00019139896 -13.459866 0 40400 -13.459866 -13.459866 0.00023099094 0.0004371357 4.5118016e-06 0.00025132531 -13.459866 0 40429 -13.459866 -13.459866 -8.0473458e-06 -2.1482337e-05 -2.6451702e-05 2.3792001e-05 -13.459866 0 Loop time of 5.68569 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4585855321 -13.459865545 -13.459865545 Force two-norm initial, final = 0.147743 2.19412e-07 Force max component initial, final = 0.144904 8.58698e-08 Final line search alpha, max atom move = 0.5 4.29349e-08 Iterations, force evaluations = 731 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4724 | 5.4724 | 5.4724 | 0.0 | 96.25 Neigh | 0.044658 | 0.044658 | 0.044658 | 0.0 | 0.79 Comm | 0.043049 | 0.043049 | 0.043049 | 0.0 | 0.76 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.01 Other | | 0.1245 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 40429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40429 -13.469752 -13.469752 -15.910229 -2.4314055 1.1041239 -46.403405 -13.469752 0 40500 -13.471123 -13.471123 -0.059754303 -0.032395146 0.080601972 -0.22746974 -13.471123 0 40600 -13.471167 -13.471167 0.027029571 0.027302332 0.0054981022 0.048288278 -13.471167 0 40700 -13.471167 -13.471167 0.038659122 0.12433316 -0.061634132 0.053278334 -13.471167 0 40800 -13.471167 -13.471167 0.0014738624 0.0039216621 -0.014142072 0.014641997 -13.471167 0 40900 -13.471168 -13.471168 -0.0239079 -0.026915999 0.02537624 -0.07018394 -13.471168 0 41000 -13.471168 -13.471168 0.00027990264 0.0014901053 -0.0012029363 0.00055253891 -13.471168 0 41100 -13.471168 -13.471168 2.8167744e-05 1.0755439e-06 7.5122167e-05 8.3055201e-06 -13.471168 0 41150 -13.471168 -13.471168 5.3364204e-08 4.9117874e-07 -3.4083514e-06 3.0772653e-06 -13.471168 0 Loop time of 5.65111 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4697516032 -13.4711675166 -13.4711675166 Force two-norm initial, final = 0.153878 2.61219e-08 Force max component initial, final = 0.150629 1.10572e-08 Final line search alpha, max atom move = 0.5 5.52861e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4361 | 5.4361 | 5.4361 | 0.0 | 96.19 Neigh | 0.049086 | 0.049086 | 0.049086 | 0.0 | 0.87 Comm | 0.042104 | 0.042104 | 0.042104 | 0.0 | 0.75 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.02 Other | | 0.1228 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 41150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41150 -13.481258 -13.481258 -15.809421 -4.2296179 2.5024281 -45.701074 -13.481258 0 41200 -13.482573 -13.482573 -1.3212582 -1.5067092 -0.50253018 -1.9545352 -13.482573 0 41300 -13.482662 -13.482662 0.13414151 0.13578714 0.1649874 0.10165 -13.482662 0 41400 -13.482662 -13.482662 -0.0074040043 0.033916971 -0.021308421 -0.034820563 -13.482662 0 41500 -13.482662 -13.482662 -0.013397383 0.068781635 -0.061712703 -0.047261081 -13.482662 0 41600 -13.482662 -13.482662 -0.011783569 -0.011942263 -0.0094641944 -0.01394425 -13.482662 0 41700 -13.482662 -13.482662 -0.025552586 -0.026161119 -0.031075044 -0.019421595 -13.482662 0 41800 -13.482662 -13.482662 -0.0018796033 -0.0020949353 -0.002277633 -0.0012662416 -13.482662 0 41828 -13.482662 -13.482662 -0.00010565284 6.459266e-05 0.00014417638 -0.00052572757 -13.482662 0 Loop time of 5.23768 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 = -13.4812578376 -13.4826624373 -13.4826624373 Force two-norm initial, final = 0.152166 1.94938e-06 Force max component initial, final = 0.148254 1.70564e-06 Final line search alpha, max atom move = 1 1.70564e-06 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.032 | 5.032 | 5.032 | 0.0 | 96.07 Neigh | 0.051258 | 0.051258 | 0.051258 | 0.0 | 0.98 Comm | 0.039956 | 0.039956 | 0.039956 | 0.0 | 0.76 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.02 Other | | 0.1134 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 41828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41828 -13.492181 -13.492181 -14.73484 -6.5944127 4.104124 -41.714232 -13.492181 0 41900 -13.493326 -13.493326 0.42842544 -4.0986996 3.8312803 1.5526957 -13.493326 0 42000 -13.493364 -13.493364 0.20060444 -0.22797091 0.39686004 0.43292419 -13.493364 0 42100 -13.493366 -13.493366 -0.10377559 0.15403451 -0.15293234 -0.31242893 -13.493366 0 42200 -13.493369 -13.493369 0.023725798 0.019661885 0.046420625 0.0050948819 -13.493369 0 42300 -13.49337 -13.49337 0.010045458 -0.038831937 0.00762729 0.061341021 -13.49337 0 42400 -13.49337 -13.49337 -0.017707695 -0.034033939 -0.013654697 -0.0054344476 -13.49337 0 42500 -13.49337 -13.49337 -7.4388839e-05 -7.7078623e-05 8.4233382e-05 -0.00023032128 -13.49337 0 42544 -13.49337 -13.49337 1.035862e-05 1.1092902e-05 2.6111111e-05 -6.1281544e-06 -13.49337 0 Loop time of 5.52952 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4921805717 -13.4933696756 -13.4933696756 Force two-norm initial, final = 0.140424 2.11683e-07 Force max component initial, final = 0.135238 8.46009e-08 Final line search alpha, max atom move = 0.5 4.23005e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3053 | 5.3053 | 5.3053 | 0.0 | 95.94 Neigh | 0.060345 | 0.060345 | 0.060345 | 0.0 | 1.09 Comm | 0.042592 | 0.042592 | 0.042592 | 0.0 | 0.77 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.02 Other | | 0.1203 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48283 ave 48283 max 48283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48283 Ave neighs/atom = 416.233 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 : 42544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42544 -13.501248 -13.501248 -12.289058 -9.0482259 5.9694108 -33.788359 -13.501248 0 42600 -13.501979 -13.501979 -0.82251458 -1.3140723 -0.31234159 -0.84112984 -13.501979 0 42700 -13.502019 -13.502019 0.0047477188 -0.078113411 0.019961926 0.072394642 -13.502019 0 42800 -13.502019 -13.502019 0.025215455 0.017663773 -0.031700512 0.089683104 -13.502019 0 42900 -13.502019 -13.502019 -0.00084750138 0.015741485 0.016607054 -0.034891042 -13.502019 0 43000 -13.502019 -13.502019 -0.00074589709 0.00020523522 -0.00026800566 -0.0021749208 -13.502019 0 43100 -13.502019 -13.502019 -1.2015889e-05 1.5150496e-05 1.9224317e-05 -7.042248e-05 -13.502019 0 43200 -13.502019 -13.502019 1.9715391e-06 2.5894599e-06 3.1855176e-06 1.3963969e-07 -13.502019 0 43250 -13.502019 -13.502019 1.310485e-09 -2.9644519e-09 4.4873305e-09 2.4085766e-09 -13.502019 0 Loop time of 5.50736 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5012476653 -13.5020192946 -13.5020192946 Force two-norm initial, final = 0.117267 4.82987e-10 Force max component initial, final = 0.109483 1.13365e-10 Final line search alpha, max atom move = 0.5 5.66825e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3082 | 5.3082 | 5.3082 | 0.0 | 96.38 Neigh | 0.037103 | 0.037103 | 0.037103 | 0.0 | 0.67 Comm | 0.040942 | 0.040942 | 0.040942 | 0.0 | 0.74 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.01 Other | | 0.1201 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 43250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43250 -13.507134 -13.507134 -8.2786994 -11.54364 8.4991586 -21.791617 -13.507134 0 43300 -13.507436 -13.507436 0.072050225 0.20484651 -0.4885942 0.49989836 -13.507436 0 43400 -13.507446 -13.507446 -0.017962415 -0.087518884 0.028653904 0.0049777341 -13.507446 0 43500 -13.507446 -13.507446 0.0082912793 0.013325906 0.014514358 -0.0029664253 -13.507446 0 43600 -13.507446 -13.507446 -0.0033297953 -0.0010235458 -0.0015349725 -0.0074308675 -13.507446 0 43700 -13.507446 -13.507446 -0.00027408255 -0.00022060817 -0.00037322162 -0.00022841785 -13.507446 0 43800 -13.507446 -13.507446 3.2034317e-06 -1.513967e-05 2.8436894e-06 2.1906276e-05 -13.507446 0 43900 -13.507446 -13.507446 1.083364e-07 1.2492107e-07 1.0276969e-07 9.7318434e-08 -13.507446 0 43972 -13.507446 -13.507446 -8.0588448e-09 3.9776603e-09 -1.8952622e-08 -9.2015722e-09 -13.507446 0 Loop time of 5.60446 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5071336616 -13.5074464837 -13.5074464837 Force two-norm initial, final = 0.0857725 1.12838e-10 Force max component initial, final = 0.0705801 6.13537e-11 Final line search alpha, max atom move = 0.5 3.06769e-11 Iterations, force evaluations = 722 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4114 | 5.4114 | 5.4114 | 0.0 | 96.55 Neigh | 0.02802 | 0.02802 | 0.02802 | 0.0 | 0.50 Comm | 0.041265 | 0.041265 | 0.041265 | 0.0 | 0.74 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.02 Other | | 0.1228 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 43972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43972 -13.509138 -13.509138 -2.5559581 -11.838651 11.02593 -6.8551534 -13.509138 0 44000 -13.509176 -13.509176 0.023581604 0.13171119 0.17530248 -0.23626886 -13.509176 0 44100 -13.509178 -13.509178 -0.19592762 -0.15297214 -0.21035569 -0.22445502 -13.509178 0 44200 -13.509178 -13.509178 -0.018055022 -0.025038775 -0.027707307 -0.0014189848 -13.509178 0 44300 -13.509178 -13.509178 -0.0010626624 -0.0040187372 -0.0021161638 0.002946914 -13.509178 0 44373 -13.509178 -13.509178 -3.8604694e-05 1.868471e-05 0.00025154484 -0.00038604363 -13.509178 0 Loop time of 3.05633 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5091378359 -13.509178019 -13.509178019 Force two-norm initial, final = 0.057096 2.01562e-06 Force max component initial, final = 0.0383336 1.25005e-06 Final line search alpha, max atom move = 1 1.25005e-06 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9544 | 2.9544 | 2.9544 | 0.0 | 96.66 Neigh | 0.012819 | 0.012819 | 0.012819 | 0.0 | 0.42 Comm | 0.022198 | 0.022198 | 0.022198 | 0.0 | 0.73 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.01 Other | | 0.06636 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 44373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44373 -13.508623 -13.508623 0.83942735 0.15757706 0.12793972 2.2327653 -13.508623 0 44400 -13.508626 -13.508626 0.12647707 -0.055299912 0.35161308 0.083118031 -13.508626 0 44500 -13.508626 -13.508626 0.032517829 0.056988126 0.0053805655 0.035184796 -13.508626 0 44600 -13.508626 -13.508626 0.0056161811 0.016069299 -0.0067428817 0.0075221263 -13.508626 0 44700 -13.508626 -13.508626 0.00010464942 0.0021462209 -0.0025463964 0.00071412368 -13.508626 0 44800 -13.508626 -13.508626 9.4735087e-05 7.6170662e-05 -2.9061054e-05 0.00023709565 -13.508626 0 44900 -13.508626 -13.508626 2.955888e-05 3.9799474e-05 6.8473436e-05 -1.959627e-05 -13.508626 0 45000 -13.508626 -13.508626 9.7731641e-07 -3.2805725e-06 5.3186371e-06 8.9388466e-07 -13.508626 0 45079 -13.508626 -13.508626 1.7360508e-09 5.9027617e-08 4.3415683e-08 -9.7235147e-08 -13.508626 0 Loop time of 5.48349 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.5086233226 -13.5086264682 -13.5086264682 Force two-norm initial, final = 0.00742708 5.43225e-09 Force max component initial, final = 0.00722915 1.18116e-09 Final line search alpha, max atom move = 0.5 5.9058e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3194 | 5.3194 | 5.3194 | 0.0 | 97.01 Neigh | 0.004427 | 0.004427 | 0.004427 | 0.0 | 0.08 Comm | 0.038791 | 0.038791 | 0.038791 | 0.0 | 0.71 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.01 Other | | 0.1199 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45079 -13.506955 -13.506955 2.6358892 -11.22001 12.33541 6.7922678 -13.506955 0 45100 -13.506989 -13.506989 -0.85243555 -2.0634229 0.68228484 -1.1761686 -13.506989 0 45200 -13.506993 -13.506993 0.09644077 0.036273345 0.15898487 0.094064089 -13.506993 0 45300 -13.506993 -13.506993 -0.00026698586 -0.00093933964 -0.0014058294 0.0015442114 -13.506993 0 45400 -13.506993 -13.506993 -0.00012481939 -4.3477108e-05 -0.00032004992 -1.0931129e-05 -13.506993 0 45434 -13.506993 -13.506993 6.4702484e-07 -3.6906524e-08 3.3908179e-06 -1.4128368e-06 -13.506993 0 Loop time of 2.77054 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5069552286 -13.5069933788 -13.5069933788 Force two-norm initial, final = 0.0584912 4.00415e-07 Force max component initial, final = 0.03994 8.61018e-08 Final line search alpha, max atom move = 0.5 4.30509e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6801 | 2.6801 | 2.6801 | 0.0 | 96.74 Neigh | 0.0087109 | 0.0087109 | 0.0087109 | 0.0 | 0.31 Comm | 0.020959 | 0.020959 | 0.020959 | 0.0 | 0.76 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.02 Other | | 0.06026 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 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 : 45434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45434 -13.503171 -13.503171 6.5116909 -9.5726875 12.666007 16.441753 -13.503171 0 45500 -13.503322 -13.503322 -0.085118421 -0.069799847 -0.075500696 -0.11005472 -13.503322 0 45600 -13.503326 -13.503326 0.038051254 -0.070321748 0.12640972 0.058065787 -13.503326 0 45700 -13.503327 -13.503327 -0.040124068 -0.03949718 -0.024190838 -0.056684187 -13.503327 0 45800 -13.503327 -13.503327 -0.0028494633 -0.005980031 -0.0011518905 -0.0014164683 -13.503327 0 45900 -13.503327 -13.503327 0.0048902272 0.0034305473 -0.00246062 0.013700754 -13.503327 0 46000 -13.503327 -13.503327 -0.006659802 -0.016704902 0.001161735 -0.0044362388 -13.503327 0 46100 -13.503327 -13.503327 -0.0001784942 0.0002596332 -0.00053434934 -0.00026076646 -13.503327 0 46200 -13.503327 -13.503327 -0.00017001996 -0.00022209711 -0.0001405921 -0.00014737066 -13.503327 0 46300 -13.503327 -13.503327 -2.7522934e-07 1.5077901e-06 -7.4689407e-07 -1.5865841e-06 -13.503327 0 46400 -13.503327 -13.503327 1.902554e-06 1.667074e-06 2.1990003e-06 1.8415876e-06 -13.503327 0 46497 -13.503327 -13.503327 -2.5201183e-09 -2.4570715e-09 -2.6885979e-09 -2.4146855e-09 -13.503327 0 Loop time of 8.25139 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5031706722 -13.5033271915 -13.5033271915 Force two-norm initial, final = 0.0748135 5.16155e-11 Force max component initial, final = 0.0532397 1.142e-11 Final line search alpha, max atom move = 0.5 5.71002e-12 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9952 | 7.9952 | 7.9952 | 0.0 | 96.89 Neigh | 0.014415 | 0.014415 | 0.014415 | 0.0 | 0.17 Comm | 0.059208 | 0.059208 | 0.059208 | 0.0 | 0.72 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 0.02 Other | | 0.181 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 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 : 46497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46497 -13.498568 -13.498568 7.6634862 -8.3271498 11.369498 19.94811 -13.498568 0 46500 -13.498588 -13.498588 2.9532052 1.3732333 1.5205179 5.9658645 -13.498588 0 46600 -13.498796 -13.498796 0.97821681 1.0588798 1.1205273 0.75524331 -13.498796 0 46700 -13.498797 -13.498797 0.027394507 -0.0012560693 0.016604333 0.066835257 -13.498797 0 46800 -13.498797 -13.498797 -0.00079503126 0.00036358805 -0.00010490786 -0.002643774 -13.498797 0 46900 -13.498797 -13.498797 -0.0009605873 -0.00088802653 -0.00090680721 -0.0010869282 -13.498797 0 47000 -13.498797 -13.498797 -0.00010729877 -1.6543812e-05 -2.8981353e-05 -0.00027637116 -13.498797 0 47100 -13.498797 -13.498797 2.9565752e-05 7.937095e-05 6.9769075e-05 -6.0442769e-05 -13.498797 0 47200 -13.498797 -13.498797 -4.3611273e-07 2.0056396e-06 1.7220317e-06 -5.0360095e-06 -13.498797 0 47203 -13.498797 -13.498797 -8.3537917e-09 2.0298536e-06 -2.1390754e-06 8.4160494e-08 -13.498797 0 Loop time of 5.45829 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4985678665 -13.4987972368 -13.4987972368 Force two-norm initial, final = 0.0802641 1.21307e-08 Force max component initial, final = 0.0646058 6.92841e-09 Final line search alpha, max atom move = 0.5 3.46421e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2914 | 5.2914 | 5.2914 | 0.0 | 96.94 Neigh | 0.0094402 | 0.0094402 | 0.0094402 | 0.0 | 0.17 Comm | 0.038476 | 0.038476 | 0.038476 | 0.0 | 0.70 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.01 Other | | 0.1179 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 47203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47203 -13.494047 -13.494047 7.4647287 -6.8017871 9.6083339 19.587639 -13.494047 0 47300 -13.494271 -13.494271 -0.043452953 -0.071686775 -0.027829612 -0.030842471 -13.494271 0 47400 -13.494271 -13.494271 -0.041391425 -0.037354376 -0.031531907 -0.055287992 -13.494271 0 47500 -13.494271 -13.494271 -0.1501684 -0.027045356 -0.17820958 -0.24525028 -13.494271 0 47600 -13.494272 -13.494272 0.051679947 0.041104223 0.13346027 -0.019524653 -13.494272 0 47700 -13.494272 -13.494272 0.011795953 -0.028341872 0.031341418 0.032388311 -13.494272 0 47800 -13.494272 -13.494272 -0.0096331202 -0.011179896 -0.0069563948 -0.01076307 -13.494272 0 47900 -13.494272 -13.494272 0.0071775938 0.010726499 0.0063674323 0.0044388501 -13.494272 0 48000 -13.494272 -13.494272 -0.0027032829 -0.0034418114 -0.0023259752 -0.002342062 -13.494272 0 48100 -13.494272 -13.494272 0.00011297535 -6.6357255e-05 0.00013032453 0.00027495877 -13.494272 0 48200 -13.494272 -13.494272 -2.1606516e-06 1.2099925e-06 6.6601998e-06 -1.4352147e-05 -13.494272 0 48258 -13.494272 -13.494272 -6.0750068e-07 -1.231705e-06 -1.1549869e-06 5.6418984e-07 -13.494272 0 Loop time of 8.14781 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4940465284 -13.4942717897 -13.4942717897 Force two-norm initial, final = 0.0752649 1.26611e-08 Force max component initial, final = 0.0634525 3.99146e-09 Final line search alpha, max atom move = 0.5 1.99573e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8962 | 7.8962 | 7.8962 | 0.0 | 96.91 Neigh | 0.015748 | 0.015748 | 0.015748 | 0.0 | 0.19 Comm | 0.057788 | 0.057788 | 0.057788 | 0.0 | 0.71 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.02 Other | | 0.1766 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 48258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48258 -13.490156 -13.490156 6.4614105 -5.1679729 7.4571114 17.095093 -13.490156 0 48300 -13.490315 -13.490315 0.31065744 -0.79293148 1.123582 0.60132183 -13.490315 0 48400 -13.490325 -13.490325 0.11635185 -0.14791446 0.4266904 0.070279603 -13.490325 0 48500 -13.490326 -13.490326 -0.032272013 -0.08658667 0.00043343207 -0.010662802 -13.490326 0 48600 -13.490326 -13.490326 0.0037651452 -0.10439628 0.053487481 0.062204236 -13.490326 0 48700 -13.490326 -13.490326 -0.039806403 -0.033308632 -0.037300754 -0.048809824 -13.490326 0 48800 -13.490326 -13.490326 0.016960728 0.012904753 0.020683921 0.017293509 -13.490326 0 48900 -13.490326 -13.490326 -0.0008265362 -0.00079768578 -0.00094197277 -0.00073995006 -13.490326 0 48964 -13.490326 -13.490326 -2.3845296e-08 1.9370735e-07 -1.766986e-07 -8.8544634e-08 -13.490326 0 Loop time of 5.469 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4901564363 -13.4903264186 -13.4903264186 Force two-norm initial, final = 0.0638071 5.94742e-08 Force max component initial, final = 0.0553906 1.23213e-08 Final line search alpha, max atom move = 0.5 6.16067e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2932 | 5.2932 | 5.2932 | 0.0 | 96.79 Neigh | 0.014635 | 0.014635 | 0.014635 | 0.0 | 0.27 Comm | 0.039822 | 0.039822 | 0.039822 | 0.0 | 0.73 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.02 Other | | 0.1203 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 48964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48964 -13.487195 -13.487195 5.0990388 -3.3217546 5.3970239 13.221847 -13.487195 0 49000 -13.487291 -13.487291 0.039469537 -0.10083017 0.27322872 -0.053989943 -13.487291 0 49100 -13.487296 -13.487296 0.02981769 -0.00014485153 -0.0047017269 0.094299649 -13.487296 0 49200 -13.487296 -13.487296 0.018787747 0.015374705 0.019338766 0.02164977 -13.487296 0 49300 -13.487296 -13.487296 0.0047883712 0.00074580062 0.015899546 -0.0022802336 -13.487296 0 49400 -13.487296 -13.487296 -0.0010016903 -0.0010850316 0.001344728 -0.0032647672 -13.487296 0 49500 -13.487296 -13.487296 -0.00015859878 -0.0002623418 -0.00019514477 -1.8309781e-05 -13.487296 0 49600 -13.487296 -13.487296 -1.4545754e-05 -6.8018887e-06 -3.0089668e-05 -6.7457063e-06 -13.487296 0 49680 -13.487296 -13.487296 -1.6272725e-08 3.5468581e-08 -2.3660441e-07 1.5231766e-07 -13.487296 0 Loop time of 5.57633 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4871945846 -13.4872957569 -13.4872957569 Force two-norm initial, final = 0.0483666 5.49115e-09 Force max component initial, final = 0.0428492 1.14989e-09 Final line search alpha, max atom move = 0.5 5.74945e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3973 | 5.3973 | 5.3973 | 0.0 | 96.79 Neigh | 0.014896 | 0.014896 | 0.014896 | 0.0 | 0.27 Comm | 0.040389 | 0.040389 | 0.040389 | 0.0 | 0.72 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.01 Other | | 0.1228 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 49680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49680 -13.485317 -13.485317 3.0898095 -2.38271 3.2856248 8.3665137 -13.485317 0 49700 -13.485353 -13.485353 0.40996622 -0.3415796 1.9260421 -0.35456382 -13.485353 0 49800 -13.485358 -13.485358 0.017925223 0.038135167 -0.0016468311 0.017287332 -13.485358 0 49900 -13.485358 -13.485358 0.025902588 0.027361683 0.062176139 -0.011830058 -13.485358 0 50000 -13.485358 -13.485358 8.4678661e-05 -6.9160835e-05 0.00024401652 7.9180303e-05 -13.485358 0 50089 -13.485358 -13.485358 -0.00015936994 -0.00040779882 -0.00021598369 0.00014567269 -13.485358 0 Loop time of 3.19768 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4853170695 -13.4853582936 -13.4853582936 Force two-norm initial, final = 0.0306793 1.63659e-06 Force max component initial, final = 0.0271184 1.32198e-06 Final line search alpha, max atom move = 1 1.32198e-06 Iterations, force evaluations = 409 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0977 | 3.0977 | 3.0977 | 0.0 | 96.87 Neigh | 0.0064311 | 0.0064311 | 0.0064311 | 0.0 | 0.20 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 0.72 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.01 Other | | 0.07006 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 50089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50089 -13.484592 -13.484592 1.2080138 -0.93490748 1.27042 3.2885288 -13.484592 0 50100 -13.484597 -13.484597 0.94864201 -0.47311697 2.1668328 1.1522102 -13.484597 0 50200 -13.484598 -13.484598 0.0026160486 0.00011336126 0.0047889186 0.002945866 -13.484598 0 50300 -13.484598 -13.484598 0.00047443558 -0.0020030983 0.0055296141 -0.0021032091 -13.484598 0 50400 -13.484598 -13.484598 6.1250693e-06 -5.9570826e-05 7.8857709e-05 -9.1167437e-07 -13.484598 0 50403 -13.484598 -13.484598 2.0084273e-05 6.0788665e-05 -4.14213e-06 3.6062842e-06 -13.484598 0 Loop time of 2.40749 on 1 procs for 314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4845916644 -13.484598148 -13.484598148 Force two-norm initial, final = 0.0120363 2.13623e-07 Force max component initial, final = 0.0106602 1.97065e-07 Final line search alpha, max atom move = 1 1.97065e-07 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3326 | 2.3326 | 2.3326 | 0.0 | 96.89 Neigh | 0.0039649 | 0.0039649 | 0.0039649 | 0.0 | 0.16 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 0.72 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Other | | 0.05307 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48357 ave 48357 max 48357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48357 Ave neighs/atom = 416.871 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 : 50403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50403 -13.48504 -13.48504 -0.82310338 0.20231491 -0.75794762 -1.9136774 -13.48504 0 50500 -13.485042 -13.485042 0.056513121 0.050884239 0.084850538 0.033804586 -13.485042 0 50600 -13.485042 -13.485042 0.02895085 0.01413607 0.061322193 0.011394288 -13.485042 0 50700 -13.485042 -13.485042 0.0088198866 0.017413372 0.0089758736 7.0413771e-05 -13.485042 0 50800 -13.485042 -13.485042 -0.00034267871 -0.00088890575 -0.0025048478 0.0023657174 -13.485042 0 50900 -13.485042 -13.485042 -0.00039109021 -0.00047752341 -0.0018893399 0.0011935926 -13.485042 0 51000 -13.485042 -13.485042 4.6419103e-07 3.6449762e-06 -1.063182e-05 8.3794165e-06 -13.485042 0 51100 -13.485042 -13.485042 6.3651331e-06 2.8276112e-05 -4.7468843e-05 3.828813e-05 -13.485042 0 51117 -13.485042 -13.485042 -4.9410085e-09 2.7701628e-08 -5.191614e-08 9.3914867e-09 -13.485042 0 Loop time of 5.34443 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.485040084 -13.4850421356 -13.4850421356 Force two-norm initial, final = 0.00681691 5.69746e-09 Force max component initial, final = 0.00620367 1.53514e-09 Final line search alpha, max atom move = 0.5 7.67568e-10 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1858 | 5.1858 | 5.1858 | 0.0 | 97.03 Neigh | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.03 Comm | 0.038826 | 0.038826 | 0.038826 | 0.0 | 0.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.02 Other | | 0.1171 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 51117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51117 -13.486655 -13.486655 -2.4008355 2.0936834 -2.5959236 -6.7002662 -13.486655 0 51200 -13.486682 -13.486682 0.098201026 0.048693688 0.23469605 0.011213336 -13.486682 0 51300 -13.486683 -13.486683 0.022538413 0.040169649 0.014026211 0.013419379 -13.486683 0 51400 -13.486683 -13.486683 0.01620926 0.0066378604 0.04000822 0.0019816984 -13.486683 0 51500 -13.486683 -13.486683 0.05393886 0.049708816 0.07154125 0.040566515 -13.486683 0 51600 -13.486683 -13.486683 0.0015692502 0.0060226928 -0.00011126008 -0.0012036819 -13.486683 0 51700 -13.486683 -13.486683 0.0023678782 0.0030314984 0.0032039706 0.00086816565 -13.486683 0 51800 -13.486683 -13.486683 0.00091718201 0.00062561966 0.00093167931 0.0011942471 -13.486683 0 51900 -13.486683 -13.486683 -6.1339301e-05 -0.00034637307 -0.00025513829 0.00041749346 -13.486683 0 52000 -13.486683 -13.486683 -0.00025772455 -0.00024304581 -0.00028412005 -0.00024600779 -13.486683 0 52100 -13.486683 -13.486683 -3.5742935e-06 7.8736111e-06 5.2224095e-06 -2.3818901e-05 -13.486683 0 52184 -13.486683 -13.486683 1.3587648e-09 -1.3408153e-08 1.1859371e-08 5.625076e-09 -13.486683 0 Loop time of 8.27706 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4866553902 -13.4866828251 -13.4866828251 Force two-norm initial, final = 0.0246846 1.02318e-09 Force max component initial, final = 0.02172 2.08502e-10 Final line search alpha, max atom move = 0.5 1.04251e-10 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0242 | 8.0242 | 8.0242 | 0.0 | 96.94 Neigh | 0.010392 | 0.010392 | 0.010392 | 0.0 | 0.13 Comm | 0.059159 | 0.059159 | 0.059159 | 0.0 | 0.71 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.02 Other | | 0.1818 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 52184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52184 -13.489374 -13.489374 -4.3467918 2.8937424 -4.5268364 -11.407281 -13.489374 0 52200 -13.48944 -13.48944 -1.7616118 -0.31879823 -4.7021858 -0.2638514 -13.48944 0 52300 -13.489453 -13.489453 0.065980613 0.15435322 0.052891836 -0.0093032163 -13.489453 0 52400 -13.489454 -13.489454 0.045076167 0.0038482529 0.10926305 0.022117202 -13.489454 0 52500 -13.489454 -13.489454 -0.026349357 -0.0098497814 -0.05274961 -0.01644868 -13.489454 0 52600 -13.489454 -13.489454 -0.010023144 -0.020005756 -0.022209959 0.012146284 -13.489454 0 52700 -13.489454 -13.489454 0.0036884018 0.0040019285 0.004918198 0.0021450789 -13.489454 0 52800 -13.489454 -13.489454 -0.00023800006 -1.3157147e-05 -6.4819312e-05 -0.00063602373 -13.489454 0 52900 -13.489454 -13.489454 -0.00016369253 -0.00070084636 0.00032844028 -0.0001186715 -13.489454 0 53000 -13.489454 -13.489454 -8.2919392e-05 -0.00011334659 -4.7827817e-05 -8.7583773e-05 -13.489454 0 53100 -13.489454 -13.489454 -2.7746016e-07 1.5779416e-07 -1.600474e-06 6.1029937e-07 -13.489454 0 53200 -13.489454 -13.489454 2.6391754e-08 6.116377e-09 5.0097448e-08 2.2961439e-08 -13.489454 0 53300 -13.489454 -13.489454 2.3828409e-09 7.5097772e-09 -3.5135603e-09 3.1523057e-09 -13.489454 0 53317 -13.489454 -13.489454 1.6219388e-08 2.9458421e-08 1.5824591e-08 3.3751524e-09 -13.489454 0 Loop time of 8.72767 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4893744062 -13.4894536859 -13.4894536859 Force two-norm initial, final = 0.0415817 1.09239e-10 Force max component initial, final = 0.0369757 9.54685e-11 Final line search alpha, max atom move = 1 9.54685e-11 Iterations, force evaluations = 1133 2263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4592 | 8.4592 | 8.4592 | 0.0 | 96.92 Neigh | 0.015531 | 0.015531 | 0.015531 | 0.0 | 0.18 Comm | 0.061985 | 0.061985 | 0.061985 | 0.0 | 0.71 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.02 Other | | 0.1893 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 53317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53317 -13.493065 -13.493065 -5.7744287 4.2338711 -6.3724355 -15.184722 -13.493065 0 53400 -13.493208 -13.493208 -0.30691668 -1.2888565 0.61093201 -0.24282558 -13.493208 0 53500 -13.493209 -13.493209 0.018070738 0.018803706 0.0078983341 0.027510175 -13.493209 0 53600 -13.493209 -13.493209 -0.0010794016 -0.0045856643 0.0011075206 0.00023993882 -13.493209 0 53700 -13.493209 -13.493209 -0.00010983247 -0.00090703899 -0.00065898914 0.0012365307 -13.493209 0 53800 -13.493209 -13.493209 -8.9732135e-05 -0.00012328388 -4.4357884e-05 -0.00010155464 -13.493209 0 53900 -13.493209 -13.493209 -5.5588659e-07 -1.1027512e-06 1.7781186e-06 -2.3430271e-06 -13.493209 0 53953 -13.493209 -13.493209 -7.0378633e-08 6.2105166e-08 -4.234968e-07 1.5025573e-07 -13.493209 0 Loop time of 4.98759 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4930653399 -13.4932093472 -13.4932093472 Force two-norm initial, final = 0.056054 1.48638e-09 Force max component initial, final = 0.0492128 1.37233e-09 Final line search alpha, max atom move = 1 1.37233e-09 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8152 | 4.8152 | 4.8152 | 0.0 | 96.54 Neigh | 0.027395 | 0.027395 | 0.027395 | 0.0 | 0.55 Comm | 0.036344 | 0.036344 | 0.036344 | 0.0 | 0.73 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.02 Other | | 0.1077 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 25 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 : 53953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53953 -13.497465 -13.497465 -6.6402201 5.7723958 -8.0912055 -17.601851 -13.497465 0 54000 -13.497656 -13.497656 -0.09547225 -0.18301402 -0.24503169 0.14162896 -13.497656 0 54100 -13.497664 -13.497664 0.027243505 0.11357351 0.038941895 -0.070784894 -13.497664 0 54200 -13.497665 -13.497665 0.025812113 0.056052429 0.07069858 -0.04931467 -13.497665 0 54300 -13.497665 -13.497665 0.00042725013 0.017898166 0.067691403 -0.084307818 -13.497665 0 54400 -13.497665 -13.497665 -0.0017749263 -0.0041122929 -0.0036818252 0.0024693393 -13.497665 0 54500 -13.497665 -13.497665 0.00079470519 0.00048999599 0.00047670814 0.0014174114 -13.497665 0 54600 -13.497665 -13.497665 1.4859975e-05 4.6260798e-05 5.3558982e-05 -5.5239855e-05 -13.497665 0 54660 -13.497665 -13.497665 1.3873503e-08 1.2065553e-07 -1.486935e-07 6.965848e-08 -13.497665 0 Loop time of 5.41201 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4974647639 -13.4976649915 -13.4976649915 Force two-norm initial, final = 0.066604 1.01476e-08 Force max component initial, final = 0.0570357 2.11903e-09 Final line search alpha, max atom move = 0.5 1.05952e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2262 | 5.2262 | 5.2262 | 0.0 | 96.57 Neigh | 0.027884 | 0.027884 | 0.027884 | 0.0 | 0.52 Comm | 0.039663 | 0.039663 | 0.039663 | 0.0 | 0.73 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.02 Other | | 0.1173 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 54660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54660 -13.502104 -13.502104 -6.8749636 7.3063627 -9.7104734 -18.22078 -13.502104 0 54700 -13.502311 -13.502311 0.20292694 0.76625526 -0.7205641 0.56308965 -13.502311 0 54800 -13.502321 -13.502321 0.30361331 -0.07508186 0.91238404 0.073537738 -13.502321 0 54900 -13.502323 -13.502323 -0.035692234 0.082732893 0.070701567 -0.26051116 -13.502323 0 55000 -13.502323 -13.502323 -0.035538364 0.020307458 -0.067834042 -0.059088509 -13.502323 0 55100 -13.502323 -13.502323 -0.00091269694 -0.0076708206 0.0021148358 0.002817894 -13.502323 0 55200 -13.502323 -13.502323 0.00083426821 0.00085195304 0.0037325206 -0.002081669 -13.502323 0 55300 -13.502323 -13.502323 -7.7041942e-05 -4.878323e-05 0.00016908655 -0.00035142914 -13.502323 0 55376 -13.502323 -13.502323 9.908439e-07 -5.0193564e-07 3.7510734e-06 -2.7660602e-07 -13.502323 0 Loop time of 5.56551 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.5021036692 -13.5023229931 -13.5023229931 Force two-norm initial, final = 0.0720604 2.79645e-08 Force max component initial, final = 0.0590284 1.21508e-08 Final line search alpha, max atom move = 0.5 6.07541e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3742 | 5.3742 | 5.3742 | 0.0 | 96.56 Neigh | 0.027505 | 0.027505 | 0.027505 | 0.0 | 0.49 Comm | 0.041016 | 0.041016 | 0.041016 | 0.0 | 0.74 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.02 Other | | 0.1217 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 55376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55376 -13.506221 -13.506221 -6.2998257 8.7116176 -11.043363 -16.567732 -13.506221 0 55400 -13.506376 -13.506376 0.013501532 -0.045512974 0.51614169 -0.43012411 -13.506376 0 55500 -13.506395 -13.506395 -0.01728256 -0.03031869 -0.012920367 -0.0086086234 -13.506395 0 55600 -13.506396 -13.506396 0.0048126725 0.025037525 -0.022260422 0.011660914 -13.506396 0 55700 -13.506396 -13.506396 1.3086925e-05 4.7546442e-05 -2.1087114e-05 1.2801446e-05 -13.506396 0 55731 -13.506396 -13.506396 9.789736e-08 -4.875914e-07 8.9203457e-07 -1.1075109e-07 -13.506396 0 Loop time of 2.75631 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5062208789 -13.5063956258 -13.5063956258 Force two-norm initial, final = 0.071259 2.28384e-07 Force max component initial, final = 0.0536613 4.74194e-08 Final line search alpha, max atom move = 0.5 2.37097e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.657 | 2.657 | 2.657 | 0.0 | 96.40 Neigh | 0.017811 | 0.017811 | 0.017811 | 0.0 | 0.65 Comm | 0.020633 | 0.020633 | 0.020633 | 0.0 | 0.75 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.02 Other | | 0.06027 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 55731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55731 -13.508711 -13.508711 -3.5520579 10.475087 -11.753121 -9.3781394 -13.508711 0 55800 -13.508776 -13.508776 -0.081131759 -0.0068495088 -0.19571127 -0.040834497 -13.508776 0 55900 -13.508777 -13.508777 -0.032096322 -0.070064257 -0.015706551 -0.010518159 -13.508777 0 56000 -13.508777 -13.508777 0.0033774356 -0.011915974 0.017373097 0.0046751844 -13.508777 0 56100 -13.508777 -13.508777 -0.00075237789 -0.0011177225 -0.0005166104 -0.00062280072 -13.508777 0 56200 -13.508777 -13.508777 0.00017287758 0.00020296816 0.00023034165 8.5322919e-05 -13.508777 0 56300 -13.508777 -13.508777 -1.7067458e-06 -2.2054783e-06 -1.3956127e-06 -1.5191464e-06 -13.508777 0 56400 -13.508777 -13.508777 2.9874712e-07 2.5169026e-07 3.0528815e-07 3.3926294e-07 -13.508777 0 56437 -13.508777 -13.508777 -4.6123099e-10 -5.4920393e-10 -9.7834706e-10 1.4385802e-10 -13.508777 0 Loop time of 5.50095 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.5087109854 -13.5087770241 -13.5087770241 Force two-norm initial, final = 0.0597036 3.10405e-10 Force max component initial, final = 0.0380598 6.35206e-11 Final line search alpha, max atom move = 0.5 3.17603e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3364 | 5.3364 | 5.3364 | 0.0 | 97.01 Neigh | 0.0040367 | 0.0040367 | 0.0040367 | 0.0 | 0.07 Comm | 0.039102 | 0.039102 | 0.039102 | 0.0 | 0.71 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.02 Other | | 0.1204 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48597 ave 48597 max 48597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48597 Ave neighs/atom = 418.94 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 : 56437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56437 -13.508249 -13.508249 0.80374085 11.841845 -11.546237 2.1156148 -13.508249 0 56500 -13.508262 -13.508262 -0.022692445 0.18540903 -0.018232491 -0.23525388 -13.508262 0 56600 -13.508262 -13.508262 0.0068055937 0.0061599665 0.011532364 0.0027244508 -13.508262 0 56700 -13.508262 -13.508262 0.0014074439 0.0013065035 0.00080424217 0.0021115859 -13.508262 0 56792 -13.508262 -13.508262 -1.0148477e-06 -1.7938644e-06 -4.6075264e-07 -7.899262e-07 -13.508262 0 Loop time of 2.72856 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5082491638 -13.508262102 -13.508262102 Force two-norm initial, final = 0.0540093 3.17978e-07 Force max component initial, final = 0.0383429 6.66824e-08 Final line search alpha, max atom move = 0.5 3.33412e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.649 | 2.649 | 2.649 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 0.71 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.02 Other | | 0.05971 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56792 -13.503888 -13.503888 6.6619834 12.420534 -10.229519 17.794935 -13.503888 0 56800 -13.504025 -13.504025 0.31540069 -0.0038355422 0.65031814 0.29971947 -13.504025 0 56900 -13.504083 -13.504083 -0.097227871 0.012510894 -0.037228744 -0.26696576 -13.504083 0 57000 -13.504084 -13.504084 -0.03353071 -0.060980135 -0.01329935 -0.026312645 -13.504084 0 57100 -13.504084 -13.504084 -0.020732745 -0.0072329355 -0.024266777 -0.030698522 -13.504084 0 57200 -13.504084 -13.504084 0.0068440374 0.015200137 0.0073974802 -0.002065505 -13.504084 0 57300 -13.504084 -13.504084 0.0006313103 -0.00058337021 0.0014315971 0.001045704 -13.504084 0 57400 -13.504084 -13.504084 0.00010095873 -5.943458e-06 -0.00016866725 0.00047748689 -13.504084 0 57498 -13.504084 -13.504084 -1.6831865e-07 -1.3473291e-07 -1.9084596e-07 -1.7937708e-07 -13.504084 0 Loop time of 5.50447 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5038880354 -13.5040839403 -13.5040839403 Force two-norm initial, final = 0.0786806 4.24159e-08 Force max component initial, final = 0.0576199 8.73626e-09 Final line search alpha, max atom move = 0.5 4.36813e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.334 | 5.334 | 5.334 | 0.0 | 96.90 Neigh | 0.0093267 | 0.0093267 | 0.0093267 | 0.0 | 0.17 Comm | 0.039479 | 0.039479 | 0.039479 | 0.0 | 0.72 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.02 Other | | 0.1206 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 57498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57498 -13.495726 -13.495726 12.736065 11.471401 -8.1674733 34.904268 -13.495726 0 57500 -13.495767 -13.495767 -0.36722126 0.95183411 2.051242 -4.1047399 -13.495767 0 57600 -13.496395 -13.496395 0.32404518 -0.34254251 0.12042025 1.1942578 -13.496395 0 57700 -13.496401 -13.496401 0.049197036 0.16198371 0.17962484 -0.19401745 -13.496401 0 57800 -13.496402 -13.496402 -0.0013075225 -0.024896684 0.02005519 0.00091892585 -13.496402 0 57900 -13.496402 -13.496402 0.0045722539 0.0045215197 0.0031792013 0.0060160405 -13.496402 0 58000 -13.496402 -13.496402 -0.0033221739 -0.0043095474 -0.0069407652 0.0012837909 -13.496402 0 58100 -13.496402 -13.496402 0.00091383204 0.0010060176 0.0012820636 0.00045341495 -13.496402 0 58200 -13.496402 -13.496402 -8.5943854e-05 -3.6836061e-05 3.0079719e-06 -0.00022400347 -13.496402 0 58204 -13.496402 -13.496402 8.7174795e-07 -4.7583606e-06 7.7953431e-06 -4.2173863e-07 -13.496402 0 Loop time of 5.53457 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4957255293 -13.4964016757 -13.4964016757 Force two-norm initial, final = 0.124259 1.17158e-06 Force max component initial, final = 0.113041 2.66476e-07 Final line search alpha, max atom move = 0.5 1.33238e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3261 | 5.3261 | 5.3261 | 0.0 | 96.23 Neigh | 0.045732 | 0.045732 | 0.045732 | 0.0 | 0.83 Comm | 0.041545 | 0.041545 | 0.041545 | 0.0 | 0.75 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.01 Other | | 0.1202 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 58204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58204 -13.484997 -13.484997 17.438891 9.2965163 -5.6690199 48.689177 -13.484997 0 58300 -13.486213 -13.486213 -0.49294177 -0.82390888 -0.56863265 -0.086283794 -13.486213 0 58400 -13.486226 -13.486226 0.0095674311 0.056467392 -0.050469966 0.022704867 -13.486226 0 58500 -13.486226 -13.486226 -0.050100038 -0.0085753071 -0.15668322 0.01495841 -13.486226 0 58600 -13.486226 -13.486226 -0.0034002669 -0.0042361809 -0.0029205099 -0.0030441098 -13.486226 0 58700 -13.486226 -13.486226 0.0013086813 0.0015556015 0.00080886462 0.0015615779 -13.486226 0 58800 -13.486226 -13.486226 -1.4119454e-06 3.1157316e-07 2.4700936e-06 -7.0175029e-06 -13.486226 0 58900 -13.486226 -13.486226 -3.630719e-07 6.197972e-07 -5.649282e-06 3.9402691e-06 -13.486226 0 58910 -13.486226 -13.486226 -5.9363399e-10 1.5521249e-09 -2.9222571e-09 -4.1076973e-10 -13.486226 0 Loop time of 5.52914 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.484996826 -13.4862261651 -13.4862261651 Force two-norm initial, final = 0.165044 1.13486e-09 Force max component initial, final = 0.157743 3.30298e-10 Final line search alpha, max atom move = 0.5 1.65149e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3017 | 5.3017 | 5.3017 | 0.0 | 95.89 Neigh | 0.06531 | 0.06531 | 0.06531 | 0.0 | 1.18 Comm | 0.042595 | 0.042595 | 0.042595 | 0.0 | 0.77 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.02 Other | | 0.1185 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 58910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58910 -13.473267 -13.473267 20.127825 6.78516 -3.6599207 57.258235 -13.473267 0 59000 -13.474864 -13.474864 -0.020101147 0.13143737 0.17791449 -0.3696553 -13.474864 0 59100 -13.474871 -13.474871 -0.037799672 0.2505113 -0.22930549 -0.13460482 -13.474871 0 59200 -13.474872 -13.474872 -0.10716223 -0.0050142763 -0.279008 -0.037464414 -13.474872 0 59300 -13.474874 -13.474874 0.017458333 0.032170806 0.025794421 -0.005590228 -13.474874 0 59400 -13.474874 -13.474874 -0.0011322886 -0.0031329369 -0.0039520727 0.0036881439 -13.474874 0 59469 -13.474874 -13.474874 -2.5875355e-05 -1.0839799e-05 -5.5919812e-05 -1.0866455e-05 -13.474874 0 Loop time of 4.38579 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.473267495 -13.4748736296 -13.4748736296 Force two-norm initial, final = 0.191185 2.37081e-07 Force max component initial, final = 0.185599 1.81372e-07 Final line search alpha, max atom move = 0.5 9.06862e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2168 | 4.2168 | 4.2168 | 0.0 | 96.15 Neigh | 0.040733 | 0.040733 | 0.040733 | 0.0 | 0.93 Comm | 0.033136 | 0.033136 | 0.033136 | 0.0 | 0.76 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.01 Other | | 0.09437 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 59469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59469 -13.461754 -13.461754 20.24817 3.7237971 -2.2458081 59.26652 -13.461754 0 59500 -13.463312 -13.463312 -0.073994466 5.5706493 -5.7212937 -0.071338925 -13.463312 0 59600 -13.463436 -13.463436 0.85153665 1.0098784 1.025666 0.51906559 -13.463436 0 59700 -13.463442 -13.463442 -0.0055434866 0.18936193 -0.15812855 -0.047863835 -13.463442 0 59800 -13.463442 -13.463442 0.020540771 -0.079256453 0.039100978 0.10177779 -13.463442 0 59900 -13.463442 -13.463442 -0.0071904274 0.0067363706 -0.0085619279 -0.019745725 -13.463442 0 60000 -13.463442 -13.463442 0.0060288843 0.011087885 -0.0014349725 0.00843374 -13.463442 0 60100 -13.463442 -13.463442 -0.0004382164 -0.00026637933 -0.0005326 -0.00051566986 -13.463442 0 60176 -13.463442 -13.463442 -4.4945302e-08 1.6023486e-07 -1.4915916e-07 -1.4591161e-07 -13.463442 0 Loop time of 5.49531 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4617542774 -13.4634424548 -13.4634424548 Force two-norm initial, final = 0.196755 2.42255e-08 Force max component initial, final = 0.192224 5.20547e-09 Final line search alpha, max atom move = 0.5 2.60273e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.273 | 5.273 | 5.273 | 0.0 | 95.96 Neigh | 0.058201 | 0.058201 | 0.058201 | 0.0 | 1.06 Comm | 0.042428 | 0.042428 | 0.042428 | 0.0 | 0.77 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.02 Other | | 0.1207 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 60176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60176 -13.451074 -13.451074 19.329402 1.4592586 -1.2276167 57.756563 -13.451074 0 60200 -13.452502 -13.452502 0.052987431 1.1871019 -1.0468257 0.018686048 -13.452502 0 60300 -13.452622 -13.452622 -0.57108908 0.096522088 -1.5090181 -0.30077125 -13.452622 0 60400 -13.452632 -13.452632 0.12072675 -0.36157734 0.89912454 -0.17536695 -13.452632 0 60500 -13.452637 -13.452637 -0.14258432 -0.48284749 0.072016094 -0.016921561 -13.452637 0 60600 -13.452643 -13.452643 0.070940773 -0.24529378 -0.012518716 0.47063481 -13.452643 0 60700 -13.452644 -13.452644 0.034090674 0.050028915 -0.040923212 0.093166319 -13.452644 0 60800 -13.452644 -13.452644 0.035122467 0.030030708 -0.024490223 0.099826916 -13.452644 0 60900 -13.452644 -13.452644 -0.00052419782 -0.042700884 0.036062885 0.0050654055 -13.452644 0 61000 -13.452645 -13.452645 -0.015525239 0.001893012 -0.029396354 -0.019072374 -13.452645 0 61100 -13.452645 -13.452645 -0.00086035663 -0.0094941998 0.0050674442 0.0018456858 -13.452645 0 61200 -13.452645 -13.452645 0.0013814869 0.0037353969 0.001143852 -0.00073478822 -13.452645 0 61300 -13.452645 -13.452645 -2.5427335e-06 -4.0875686e-05 1.1746435e-05 2.1501051e-05 -13.452645 0 61400 -13.452645 -13.452645 -4.8405262e-06 1.8987472e-06 -2.1790851e-06 -1.4241241e-05 -13.452645 0 61500 -13.452645 -13.452645 -5.784453e-09 -5.0835244e-08 1.5917143e-08 1.7564742e-08 -13.452645 0 61576 -13.452645 -13.452645 3.0513966e-11 5.6408094e-11 5.2457761e-11 -1.7323957e-11 -13.452645 0 Loop time of 10.8312 on 1 procs for 1400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4510735238 -13.4526445237 -13.4526445237 Force two-norm initial, final = 0.19133 3.79976e-13 Force max component initial, final = 0.187445 1.83206e-13 Final line search alpha, max atom move = 1 1.83206e-13 Iterations, force evaluations = 1400 2798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.467 | 10.467 | 10.467 | 0.0 | 96.64 Neigh | 0.045263 | 0.045263 | 0.045263 | 0.0 | 0.42 Comm | 0.079705 | 0.079705 | 0.079705 | 0.0 | 0.74 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.01 Other | | 0.2371 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 61576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61576 -13.441538 -13.441538 17.493897 -0.3850124 -0.56558429 53.432288 -13.441538 0 61600 -13.442729 -13.442729 -0.53904937 -0.51366857 -0.74854913 -0.3549304 -13.442729 0 61700 -13.44286 -13.44286 0.027038242 2.0896815 1.0545207 -3.0630875 -13.44286 0 61800 -13.442882 -13.442882 -0.011206187 0.13015313 -0.046915928 -0.11685576 -13.442882 0 61900 -13.442882 -13.442882 -0.0020097081 -0.0014764431 -0.0038887976 -0.00066388372 -13.442882 0 61931 -13.442882 -13.442882 -3.101707e-06 -4.0479222e-06 8.3481021e-06 -1.3605301e-05 -13.442882 0 Loop time of 2.75473 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4415384753 -13.4428820457 -13.4428820457 Force two-norm initial, final = 0.176937 9.26684e-07 Force max component initial, final = 0.173521 1.78893e-07 Final line search alpha, max atom move = 0.5 8.94465e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6226 | 2.6226 | 2.6226 | 0.0 | 95.20 Neigh | 0.0495 | 0.0495 | 0.0495 | 0.0 | 1.80 Comm | 0.022428 | 0.022428 | 0.022428 | 0.0 | 0.81 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.01 Other | | 0.05973 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 47 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 : 61931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61931 -13.433246 -13.433246 15.529046 -1.2391938 -0.13637792 47.962711 -13.433246 0 62000 -13.434285 -13.434285 -1.0451906 0.35876045 -1.1482595 -2.3460728 -13.434285 0 62100 -13.434319 -13.434319 0.024006122 -0.064156256 -0.0026263271 0.13880095 -13.434319 0 62200 -13.434319 -13.434319 -0.12975052 -0.21160026 -0.17476247 -0.0028888385 -13.434319 0 62300 -13.434319 -13.434319 0.012104827 0.0037771542 0.013306157 0.019231169 -13.434319 0 62400 -13.434319 -13.434319 0.0020110834 0.0030917741 -0.0030988628 0.006040339 -13.434319 0 62500 -13.434319 -13.434319 0.00014900447 0.0004130606 0.00018557398 -0.00015162117 -13.434319 0 62600 -13.434319 -13.434319 0.0014166051 0.0022053858 0.001739459 0.00030497054 -13.434319 0 62637 -13.434319 -13.434319 -7.0472892e-08 1.1078523e-06 -2.3324005e-06 1.0131295e-06 -13.434319 0 Loop time of 5.46347 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4332464814 -13.4343193161 -13.4343193161 Force two-norm initial, final = 0.158852 3.29008e-07 Force max component initial, final = 0.155854 6.22233e-08 Final line search alpha, max atom move = 0.5 3.11117e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2625 | 5.2625 | 5.2625 | 0.0 | 96.32 Neigh | 0.039792 | 0.039792 | 0.039792 | 0.0 | 0.73 Comm | 0.041238 | 0.041238 | 0.041238 | 0.0 | 0.75 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.01 Other | | 0.119 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 62637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62637 -13.426162 -13.426162 13.298001 -1.8138712 -0.028842664 41.736718 -13.426162 0 62700 -13.426962 -13.426962 0.58077004 0.45618583 0.62539589 0.6607284 -13.426962 0 62800 -13.426978 -13.426978 -0.074625175 -0.15792093 -0.18726346 0.12130887 -13.426978 0 62900 -13.426978 -13.426978 -0.00092912566 -0.0012032197 0.0021248121 -0.0037089694 -13.426978 0 62983 -13.426978 -13.426978 0.00057532031 -0.00036550155 0.00094352275 0.0011479397 -13.426978 0 Loop time of 2.69903 on 1 procs for 346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4261616995 -13.4269780745 -13.4269780745 Force two-norm initial, final = 0.138318 5.83426e-06 Force max component initial, final = 0.135698 3.73225e-06 Final line search alpha, max atom move = 1 3.73225e-06 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5845 | 2.5845 | 2.5845 | 0.0 | 95.76 Neigh | 0.033769 | 0.033769 | 0.033769 | 0.0 | 1.25 Comm | 0.021295 | 0.021295 | 0.021295 | 0.0 | 0.79 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.02 Other | | 0.05896 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 62983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62983 -13.420229 -13.420229 11.137815 -2.021657 0.075194639 35.359906 -13.420229 0 63000 -13.420746 -13.420746 1.0524893 5.8443106 6.7129292 -9.399772 -13.420746 0 63100 -13.420819 -13.420819 0.075205551 -0.086080106 0.13673762 0.17495914 -13.420819 0 63200 -13.42082 -13.42082 -0.11967704 -0.25536676 -0.082940848 -0.020723523 -13.42082 0 63300 -13.42082 -13.42082 0.010083384 -0.008997883 -0.035765624 0.07501366 -13.42082 0 63400 -13.42082 -13.42082 -0.0080387007 0.088210112 -0.055072851 -0.057253363 -13.42082 0 63500 -13.42082 -13.42082 -0.0028385906 0.0083485336 -0.0061549721 -0.010709333 -13.42082 0 63600 -13.42082 -13.42082 -6.9987634e-06 8.3525573e-05 4.3569111e-05 -0.00014809097 -13.42082 0 63700 -13.42082 -13.42082 -1.2284269e-05 7.1325926e-06 -2.8916483e-05 -1.5068916e-05 -13.42082 0 63744 -13.42082 -13.42082 -8.3515564e-07 -2.00249e-06 8.6573314e-07 -1.3687101e-06 -13.42082 0 Loop time of 5.88338 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4202294039 -13.4208204 -13.4208204 Force two-norm initial, final = 0.117269 9.89164e-09 Force max component initial, final = 0.115022 6.517e-09 Final line search alpha, max atom move = 1 6.517e-09 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6828 | 5.6828 | 5.6828 | 0.0 | 96.59 Neigh | 0.026957 | 0.026957 | 0.026957 | 0.0 | 0.46 Comm | 0.043438 | 0.043438 | 0.043438 | 0.0 | 0.74 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.02 Other | | 0.129 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 63744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63744 -13.415385 -13.415385 9.0687325 -1.9693293 0.11734983 29.058177 -13.415385 0 63800 -13.415756 -13.415756 -0.19486586 -1.8432785 0.51293601 0.74574495 -13.415756 0 63900 -13.415771 -13.415771 -0.19736384 -0.72802141 -0.44308017 0.57901007 -13.415771 0 64000 -13.415778 -13.415778 0.3504329 0.59700238 0.24744971 0.2068466 -13.415778 0 64100 -13.415784 -13.415784 -0.052675474 -0.3958494 0.36332923 -0.12550625 -13.415784 0 64200 -13.415788 -13.415788 -0.1134526 -0.17550529 -0.28570708 0.12085457 -13.415788 0 64300 -13.415788 -13.415788 -0.005310865 -0.0041080065 -0.012127442 0.00030285373 -13.415788 0 64400 -13.415788 -13.415788 -0.00068548923 0.0002059091 -0.0010907581 -0.0011716187 -13.415788 0 64457 -13.415788 -13.415788 -2.0161218e-07 -3.3885339e-06 -1.0772058e-05 1.3555755e-05 -13.415788 0 Loop time of 5.51741 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4153846445 -13.4157883256 -13.4157883256 Force two-norm initial, final = 0.0964383 5.21299e-07 Force max component initial, final = 0.094564 1.35205e-07 Final line search alpha, max atom move = 0.5 6.76026e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3379 | 5.3379 | 5.3379 | 0.0 | 96.75 Neigh | 0.01895 | 0.01895 | 0.01895 | 0.0 | 0.34 Comm | 0.039607 | 0.039607 | 0.039607 | 0.0 | 0.72 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.01 Other | | 0.12 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 64457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64457 -13.411566 -13.411566 7.0411038 -1.865291 0.088337541 22.900265 -13.411566 0 64500 -13.41181 -13.41181 -1.0682147 -3.0277766 -0.17630986 -0.00055752782 -13.41181 0 64600 -13.41182 -13.41182 0.036967444 0.16418523 0.03163141 -0.084914301 -13.41182 0 64700 -13.411821 -13.411821 0.023959539 0.032564933 0.056370667 -0.017056982 -13.411821 0 64800 -13.411821 -13.411821 0.0028481759 0.0086149545 0.0045670843 -0.004637511 -13.411821 0 64900 -13.411821 -13.411821 0.0017667819 0.0024782851 0.00040052215 0.0024215385 -13.411821 0 65000 -13.411821 -13.411821 0.00055190989 0.00073084925 0.00052940171 0.0003954787 -13.411821 0 65097 -13.411821 -13.411821 5.4906422e-06 -3.9159508e-05 7.3568479e-05 -1.7937044e-05 -13.411821 0 Loop time of 4.90051 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.411565915 -13.4118205483 -13.4118205483 Force two-norm initial, final = 0.0760847 2.84965e-07 Force max component initial, final = 0.0745513 2.39563e-07 Final line search alpha, max atom move = 1 2.39563e-07 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7344 | 4.7344 | 4.7344 | 0.0 | 96.61 Neigh | 0.023519 | 0.023519 | 0.023519 | 0.0 | 0.48 Comm | 0.03569 | 0.03569 | 0.03569 | 0.0 | 0.73 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.01 Other | | 0.106 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 65097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65097 -13.408726 -13.408726 5.2240676 -1.4338224 0.075595786 17.03043 -13.408726 0 65100 -13.408736 -13.408736 3.3032533 1.7588522 1.4080305 6.7428771 -13.408736 0 65200 -13.408863 -13.408863 -0.25697487 -0.2737437 -0.74643895 0.24925805 -13.408863 0 65300 -13.408867 -13.408867 -0.25730613 -0.21739487 -0.014060757 -0.54046278 -13.408867 0 65400 -13.408868 -13.408868 -0.17573428 -0.27487498 -0.17664054 -0.075687315 -13.408868 0 65500 -13.408869 -13.408869 0.072830616 0.1865616 0.086158626 -0.054228383 -13.408869 0 65600 -13.408869 -13.408869 -0.00073268333 -0.001475545 -0.012554125 0.01183162 -13.408869 0 65700 -13.408869 -13.408869 -0.003964073 -0.00057828392 -0.0040168277 -0.0072971074 -13.408869 0 65800 -13.408869 -13.408869 -0.00012340686 0.0012062188 -0.00050433215 -0.0010721072 -13.408869 0 65853 -13.408869 -13.408869 -0.00071382938 0.0003038723 -0.0013341191 -0.0011112414 -13.408869 0 Loop time of 5.909 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4087260657 -13.4088690206 -13.4088690206 Force two-norm initial, final = 0.0565993 6.13653e-06 Force max component initial, final = 0.0554584 4.34533e-06 Final line search alpha, max atom move = 1 4.34533e-06 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7149 | 5.7149 | 5.7149 | 0.0 | 96.72 Neigh | 0.019686 | 0.019686 | 0.019686 | 0.0 | 0.33 Comm | 0.043161 | 0.043161 | 0.043161 | 0.0 | 0.73 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.02 Other | | 0.1301 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 19 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 : 65853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65853 -13.406817 -13.406817 3.5430991 -0.89749631 0.086684001 11.44011 -13.406817 0 65900 -13.40688 -13.40688 0.030767574 0.098125593 0.0172219 -0.023044772 -13.40688 0 66000 -13.406882 -13.406882 0.023555556 0.044237942 -0.00027646192 0.026705187 -13.406882 0 66100 -13.406882 -13.406882 -0.00044147299 0.023645411 -0.020349873 -0.0046199575 -13.406882 0 66200 -13.406882 -13.406882 0.0093155302 0.01938167 0.013691408 -0.0051264871 -13.406882 0 66300 -13.406882 -13.406882 0.001091331 0.00039385414 0.0013437485 0.0015363904 -13.406882 0 66400 -13.406882 -13.406882 -0.0010005258 0.0014358861 -0.0027606594 -0.001676804 -13.406882 0 66500 -13.406882 -13.406882 8.6608423e-06 -0.00015900309 0.00016284317 2.2142445e-05 -13.406882 0 66557 -13.406882 -13.406882 -1.5636336e-07 -7.7989177e-07 5.574576e-07 -2.4665591e-07 -13.406882 0 Loop time of 5.44269 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.406816522 -13.4068818473 -13.4068818473 Force two-norm initial, final = 0.0380026 9.6947e-09 Force max component initial, final = 0.0372622 2.54064e-09 Final line search alpha, max atom move = 0.5 1.27032e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2766 | 5.2766 | 5.2766 | 0.0 | 96.95 Neigh | 0.0067968 | 0.0067968 | 0.0067968 | 0.0 | 0.12 Comm | 0.039087 | 0.039087 | 0.039087 | 0.0 | 0.72 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.01 Other | | 0.1193 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 66557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66557 -13.405813 -13.405813 1.8015948 -0.48191685 -0.037939502 5.9246408 -13.405813 0 66600 -13.40583 -13.40583 0.21986455 0.29442852 0.022143224 0.34302189 -13.40583 0 66700 -13.405831 -13.405831 0.064582929 0.20551407 0.10838299 -0.12014827 -13.405831 0 66800 -13.405831 -13.405831 0.050726209 0.013440382 0.067184718 0.071553527 -13.405831 0 66900 -13.405831 -13.405831 0.026644695 -0.031707911 0.083529394 0.028112603 -13.405831 0 67000 -13.405831 -13.405831 0.0041207288 0.010549768 0.003847159 -0.0020347409 -13.405831 0 67100 -13.405831 -13.405831 0.00068585115 -8.1499059e-05 0.00022239105 0.0019166615 -13.405831 0 67200 -13.405831 -13.405831 0.00044143689 0.0010354248 0.00074502796 -0.00045614206 -13.405831 0 67246 -13.405831 -13.405831 0.00013175975 -0.00010583719 0.00032622443 0.00017489201 -13.405831 0 Loop time of 5.31221 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4058128181 -13.4058309505 -13.4058309505 Force two-norm initial, final = 0.0196928 1.73905e-06 Force max component initial, final = 0.0193004 1.0628e-06 Final line search alpha, max atom move = 1 1.0628e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1472 | 5.1472 | 5.1472 | 0.0 | 96.89 Neigh | 0.0081 | 0.0081 | 0.0081 | 0.0 | 0.15 Comm | 0.038482 | 0.038482 | 0.038482 | 0.0 | 0.72 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.02 Other | | 0.1174 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 67246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67246 -13.405701 -13.405701 0.12128998 -0.20769724 -0.0076709048 0.57923809 -13.405701 0 67300 -13.405701 -13.405701 -0.025173834 -0.044486121 -0.0045554431 -0.02647994 -13.405701 0 67400 -13.405701 -13.405701 -0.01453048 0.0039039604 -0.031083634 -0.016411767 -13.405701 0 67500 -13.405701 -13.405701 -0.0076866855 -0.01822779 0.0050520248 -0.0098842915 -13.405701 0 67600 -13.405701 -13.405701 -0.00037803779 -0.00036233391 -0.0004663108 -0.00030546866 -13.405701 0 67700 -13.405701 -13.405701 0.0018755851 0.00052764873 0.0041380671 0.00096103945 -13.405701 0 67800 -13.405701 -13.405701 9.2837675e-05 0.00016030993 -5.9051735e-05 0.00017725483 -13.405701 0 67900 -13.405701 -13.405701 -3.0769668e-05 -9.5532188e-06 -6.6135127e-05 -1.6620657e-05 -13.405701 0 67952 -13.405701 -13.405701 -3.8123965e-08 -9.0626741e-08 -1.626722e-08 -7.4779342e-09 -13.405701 0 Loop time of 5.42421 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4057006088 -13.40570085 -13.40570085 Force two-norm initial, final = 0.00205062 3.74446e-08 Force max component initial, final = 0.0018871 8.33625e-09 Final line search alpha, max atom move = 0.5 4.16813e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2647 | 5.2647 | 5.2647 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038901 | 0.038901 | 0.038901 | 0.0 | 0.72 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.02 Other | | 0.1195 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67952 -13.406471 -13.406471 -1.0560202 0.61572006 0.14358882 -3.9273694 -13.406471 0 68000 -13.40648 -13.40648 0.047213294 0.030395077 0.071443369 0.039801434 -13.40648 0 68100 -13.406481 -13.406481 0.011226758 0.033511524 -0.0061128297 0.00628158 -13.406481 0 68200 -13.406481 -13.406481 -0.020375125 0.0023951889 -0.018456362 -0.045064202 -13.406481 0 68300 -13.406481 -13.406481 0.0046816959 0.030721297 -0.013430198 -0.0032460112 -13.406481 0 68400 -13.406481 -13.406481 -0.0048150319 0.0032836677 -0.014623459 -0.0031053045 -13.406481 0 68500 -13.406481 -13.406481 -0.0034126511 0.0036123401 -0.0050158957 -0.0088343977 -13.406481 0 68600 -13.406481 -13.406481 -0.0017764083 0.0002005873 0.001353376 -0.0068831883 -13.406481 0 68700 -13.406481 -13.406481 -1.8041175e-05 -0.0002590375 -5.9949724e-05 0.0002648637 -13.406481 0 68737 -13.406481 -13.406481 0.00052586691 0.00015451946 -0.00065111273 0.002074194 -13.406481 0 Loop time of 6.07581 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 = -13.4064712517 -13.4064807911 -13.4064807911 Force two-norm initial, final = 0.0132132 7.11826e-06 Force max component initial, final = 0.0127951 6.75758e-06 Final line search alpha, max atom move = 1 6.75758e-06 Iterations, force evaluations = 785 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8899 | 5.8899 | 5.8899 | 0.0 | 96.94 Neigh | 0.0062323 | 0.0062323 | 0.0062323 | 0.0 | 0.10 Comm | 0.043618 | 0.043618 | 0.043618 | 0.0 | 0.72 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.02 Other | | 0.1348 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68737 -13.408145 -13.408145 -2.769415 0.87088096 0.010521911 -9.1896479 -13.408145 0 68800 -13.408191 -13.408191 -0.045012844 -0.033681962 -0.050414812 -0.05094176 -13.408191 0 68900 -13.408191 -13.408191 0.0053502104 0.013299776 0.019464188 -0.016713332 -13.408191 0 69000 -13.408191 -13.408191 0.00019645001 0.00057068158 -3.7724671e-05 5.6393117e-05 -13.408191 0 69100 -13.408191 -13.408191 -2.3740385e-05 -2.1784804e-05 -2.2966027e-05 -2.6470323e-05 -13.408191 0 69107 -13.408191 -13.408191 2.2364744e-08 -6.4189885e-06 9.517648e-06 -3.0315653e-06 -13.408191 0 Loop time of 2.8308 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4081449135 -13.408191344 -13.408191344 Force two-norm initial, final = 0.0305841 1.0884e-07 Force max component initial, final = 0.0299375 3.10025e-08 Final line search alpha, max atom move = 0.5 1.55013e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7403 | 2.7403 | 2.7403 | 0.0 | 96.80 Neigh | 0.0071054 | 0.0071054 | 0.0071054 | 0.0 | 0.25 Comm | 0.020804 | 0.020804 | 0.020804 | 0.0 | 0.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.02 Other | | 0.06206 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 69107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69107 -13.410743 -13.410743 -4.5740465 0.86806423 -0.25191378 -14.33829 -13.410743 0 69200 -13.410855 -13.410855 -0.058746729 -0.094157621 -0.14081712 0.058734549 -13.410855 0 69300 -13.410855 -13.410855 -0.004695613 -0.019517046 -0.0046916414 0.010121849 -13.410855 0 69400 -13.410855 -13.410855 -0.024939626 -0.043852374 -0.020125854 -0.010840651 -13.410855 0 69500 -13.410855 -13.410855 -0.00010192889 0.00071944974 -0.0022152697 0.0011900333 -13.410855 0 69600 -13.410855 -13.410855 0.00022484942 0.00016176222 0.00040400611 0.00010877993 -13.410855 0 69700 -13.410855 -13.410855 -0.00013234028 -9.4729508e-05 -0.00013036849 -0.00017192284 -13.410855 0 69800 -13.410855 -13.410855 5.9724983e-08 3.4748625e-09 -8.2091422e-07 9.9661431e-07 -13.410855 0 69833 -13.410855 -13.410855 1.6940129e-08 1.652761e-08 6.135445e-09 2.8157332e-08 -13.410855 0 Loop time of 5.57758 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.410743253 -13.4108554795 -13.4108554795 Force two-norm initial, final = 0.0475764 1.97005e-10 Force max component initial, final = 0.0467046 9.17167e-11 Final line search alpha, max atom move = 0.5 4.58584e-11 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.396 | 5.396 | 5.396 | 0.0 | 96.74 Neigh | 0.019049 | 0.019049 | 0.019049 | 0.0 | 0.34 Comm | 0.040368 | 0.040368 | 0.040368 | 0.0 | 0.72 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.01 Other | | 0.1211 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 69833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69833 -13.414313 -13.414313 -5.8604726 1.5100415 -0.026172026 -19.065287 -13.414313 0 69900 -13.414513 -13.414513 -0.043113102 -0.1065709 -0.069844928 0.047076518 -13.414513 0 70000 -13.414516 -13.414516 0.020892832 0.042874615 0.042659777 -0.022855895 -13.414516 0 70100 -13.414516 -13.414516 0.011651761 0.032099774 0.017417856 -0.014562348 -13.414516 0 70200 -13.414516 -13.414516 0.0042088198 0.0095523753 -0.021021475 0.024095559 -13.414516 0 70300 -13.414516 -13.414516 -0.00016671863 0.0016782731 0.0001198692 -0.0022982982 -13.414516 0 70400 -13.414516 -13.414516 1.7392354e-05 -2.1397112e-05 6.9009114e-05 4.5650602e-06 -13.414516 0 70500 -13.414516 -13.414516 -4.7104576e-08 -1.4870498e-07 -9.7685576e-08 1.0507683e-07 -13.414516 0 70539 -13.414516 -13.414516 -2.0316907e-10 -2.4435955e-10 -3.7517015e-10 1.0022477e-11 -13.414516 0 Loop time of 5.42578 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.414312532 -13.4145162349 -13.4145162349 Force two-norm initial, final = 0.0633379 2.16963e-10 Force max component initial, final = 0.0620891 4.6664e-11 Final line search alpha, max atom move = 0.5 2.3332e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2486 | 5.2486 | 5.2486 | 0.0 | 96.74 Neigh | 0.018558 | 0.018558 | 0.018558 | 0.0 | 0.34 Comm | 0.039284 | 0.039284 | 0.039284 | 0.0 | 0.72 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.01 Other | | 0.1183 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 Neighbor list builds = 17 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 : 70539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70539 -13.418903 -13.418903 -7.4729617 1.6916973 -0.20476652 -23.905816 -13.418903 0 70600 -13.419222 -13.419222 -0.072633824 -0.23776814 -0.0423842 0.062250865 -13.419222 0 70700 -13.419228 -13.419228 -0.0080882808 -0.25848899 0.39205654 -0.1578324 -13.419228 0 70800 -13.419229 -13.419229 0.13274155 0.084595296 0.2528607 0.060768643 -13.419229 0 70900 -13.419229 -13.419229 0.0031348654 0.019949845 0.12531524 -0.13586049 -13.419229 0 71000 -13.419229 -13.419229 0.0017512893 0.00099260944 0.0031110156 0.001150243 -13.419229 0 71091 -13.419229 -13.419229 -8.2146076e-07 -4.057128e-07 -5.1605533e-06 3.1018838e-06 -13.419229 0 Loop time of 4.3378 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4189025342 -13.4192291543 -13.4192291543 Force two-norm initial, final = 0.0793641 2.90342e-08 Force max component initial, final = 0.077832 1.67965e-08 Final line search alpha, max atom move = 0.5 8.39824e-09 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1782 | 4.1782 | 4.1782 | 0.0 | 96.32 Neigh | 0.030392 | 0.030392 | 0.030392 | 0.0 | 0.70 Comm | 0.032671 | 0.032671 | 0.032671 | 0.0 | 0.75 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.01 Other | | 0.0957 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 Neighbor list builds = 28 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 : 71091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71091 -13.424574 -13.424574 -8.9616636 1.6465227 -0.0031667188 -28.528347 -13.424574 0 71100 -13.424903 -13.424903 5.7178979 0.8477059 10.049097 6.2568902 -13.424903 0 71200 -13.425049 -13.425049 0.082606853 -0.055317746 0.047047865 0.25609044 -13.425049 0 71300 -13.425052 -13.425052 0.021719469 0.082696019 0.11187508 -0.12941269 -13.425052 0 71400 -13.425053 -13.425053 -0.10010176 -0.096439613 -0.07340556 -0.13046011 -13.425053 0 71500 -13.425053 -13.425053 0.0024573009 0.0034115549 0.0021983872 0.0017619606 -13.425053 0 71600 -13.425053 -13.425053 -0.00022505984 -0.00060587348 9.6681745e-05 -0.0001659878 -13.425053 0 71700 -13.425053 -13.425053 -8.4387339e-05 -0.00015766146 0.00015087885 -0.0002463794 -13.425053 0 71800 -13.425053 -13.425053 2.3987127e-09 -1.1615199e-07 1.4571469e-07 -2.236656e-08 -13.425053 0 71802 -13.425053 -13.425053 1.8359544e-10 7.1865318e-07 -7.5811713e-07 4.0014733e-08 -13.425053 0 Loop time of 5.47174 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4245743735 -13.4250525747 -13.4250525747 Force two-norm initial, final = 0.0946343 3.69056e-09 Force max component initial, final = 0.0928498 2.4665e-09 Final line search alpha, max atom move = 0.5 1.23325e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.279 | 5.279 | 5.279 | 0.0 | 96.48 Neigh | 0.029624 | 0.029624 | 0.029624 | 0.0 | 0.54 Comm | 0.041147 | 0.041147 | 0.041147 | 0.0 | 0.75 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.02 Other | | 0.121 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 71802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71802 -13.431385 -13.431385 -10.4898 1.4978851 0.10946467 -33.076749 -13.431385 0 71900 -13.432033 -13.432033 1.275201 0.14170202 0.19338102 3.4905201 -13.432033 0 72000 -13.432041 -13.432041 0.14246479 0.25133067 0.43663526 -0.26057156 -13.432041 0 72100 -13.432042 -13.432042 0.1242264 -0.10609165 0.11022903 0.36854183 -13.432042 0 72200 -13.432044 -13.432044 0.0070610329 0.030645632 -0.016429858 0.0069673245 -13.432044 0 72300 -13.432044 -13.432044 0.030592535 -0.010349195 0.042085938 0.060040862 -13.432044 0 72400 -13.432044 -13.432044 0.0085033549 0.030736998 -0.011509545 0.0062826117 -13.432044 0 72500 -13.432044 -13.432044 0.0046037124 -0.00024805137 0.020740853 -0.006681664 -13.432044 0 72600 -13.432044 -13.432044 0.0005322685 0.002593198 0.0041133679 -0.0051097603 -13.432044 0 72700 -13.432044 -13.432044 0.00045021392 0.0015583662 -0.00057730035 0.00036957596 -13.432044 0 72771 -13.432044 -13.432044 0.00027341644 0.00013299172 0.00034025611 0.0003470015 -13.432044 0 Loop time of 7.57074 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4313845662 -13.4320439679 -13.4320439679 Force two-norm initial, final = 0.109653 1.64192e-06 Force max component initial, final = 0.107609 1.12891e-06 Final line search alpha, max atom move = 1 1.12891e-06 Iterations, force evaluations = 969 1937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3017 | 7.3017 | 7.3017 | 0.0 | 96.45 Neigh | 0.044999 | 0.044999 | 0.044999 | 0.0 | 0.59 Comm | 0.056475 | 0.056475 | 0.056475 | 0.0 | 0.75 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.01 Other | | 0.1662 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72771 -13.43938 -13.43938 -12.099085 1.1004955 0.13866184 -37.536411 -13.43938 0 72800 -13.44015 -13.44015 1.2893 -0.1894658 1.9336932 2.1236728 -13.44015 0 72900 -13.440242 -13.440242 0.25669293 0.23358153 0.19227454 0.34422271 -13.440242 0 73000 -13.440245 -13.440245 0.010383166 0.039481014 0.0040274954 -0.012359011 -13.440245 0 73100 -13.440245 -13.440245 0.0042208845 0.0080512163 -0.0015661705 0.0061776078 -13.440245 0 73200 -13.440245 -13.440245 -0.015175262 -0.010298502 -0.016950465 -0.01827682 -13.440245 0 73300 -13.440245 -13.440245 0.0034768511 0.0035939176 0.0010593186 0.0057773171 -13.440245 0 73400 -13.440245 -13.440245 -0.0010386455 -0.0015011195 -0.00022000385 -0.0013948131 -13.440245 0 73500 -13.440245 -13.440245 0.00053212513 0.00010411704 0.00075760935 0.00073464899 -13.440245 0 73600 -13.440245 -13.440245 -3.6855304e-05 0.00050233119 -0.00022585482 -0.00038704228 -13.440245 0 73641 -13.440245 -13.440245 -2.5455631e-05 -4.4018297e-05 -1.6215173e-05 -1.6133422e-05 -13.440245 0 Loop time of 6.70577 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4393795507 -13.4402447118 -13.4402447118 Force two-norm initial, final = 0.124347 1.79187e-07 Force max component initial, final = 0.122059 1.43049e-07 Final line search alpha, max atom move = 1 1.43049e-07 Iterations, force evaluations = 870 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.441 | 6.441 | 6.441 | 0.0 | 96.05 Neigh | 0.063832 | 0.063832 | 0.063832 | 0.0 | 0.95 Comm | 0.052309 | 0.052309 | 0.052309 | 0.0 | 0.78 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.02 Other | | 0.1473 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 73641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73641 -13.448564 -13.448564 -13.621828 0.39335855 0.22909214 -41.487936 -13.448564 0 73700 -13.449615 -13.449615 -0.530803 -0.51721859 -1.1850622 0.10987179 -13.449615 0 73800 -13.449647 -13.449647 0.068738107 0.11898027 -0.08193454 0.16916859 -13.449647 0 73900 -13.449648 -13.449648 0.00052821134 0.00060950813 0.0018814551 -0.00090632923 -13.449648 0 74000 -13.449648 -13.449648 -0.0027870208 -0.0034895667 -0.0034565072 -0.0014149886 -13.449648 0 74100 -13.449648 -13.449648 0.0025543218 0.003108405 0.0024693955 0.0020851649 -13.449648 0 74200 -13.449648 -13.449648 0.00011636352 0.00030930926 0.00011071846 -7.093714e-05 -13.449648 0 74300 -13.449648 -13.449648 -6.1966597e-07 -2.9736182e-06 5.9111731e-06 -4.7965527e-06 -13.449648 0 74400 -13.449648 -13.449648 5.6656568e-09 -1.6445499e-07 -1.9765295e-07 3.791049e-07 -13.449648 0 74500 -13.449648 -13.449648 -4.3374996e-11 1.6289418e-11 8.6866991e-11 -2.332814e-10 -13.449648 0 74506 -13.449648 -13.449648 -1.3761168e-10 -1.5976044e-10 -1.4556094e-10 -1.0751367e-10 -13.449648 0 Loop time of 6.78411 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.448564294 -13.4496476879 -13.4496476879 Force two-norm initial, final = 0.137375 1.067e-12 Force max component initial, final = 0.134836 5.18864e-13 Final line search alpha, max atom move = 1 5.18864e-13 Iterations, force evaluations = 865 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5286 | 6.5286 | 6.5286 | 0.0 | 96.23 Neigh | 0.053512 | 0.053512 | 0.053512 | 0.0 | 0.79 Comm | 0.051838 | 0.051838 | 0.051838 | 0.0 | 0.76 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.01 Other | | 0.149 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 51 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 : 74506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74506 -13.458863 -13.458863 -14.90905 -0.79061937 0.67564995 -44.612181 -13.458863 0 74600 -13.460111 -13.460111 -1.0471608 -0.64801264 -3.5884503 1.0949805 -13.460111 0 74700 -13.460141 -13.460141 -0.18261798 -0.65574875 0.032402446 0.075492366 -13.460141 0 74800 -13.460141 -13.460141 0.028091143 0.12441198 0.030803524 -0.070942073 -13.460141 0 74900 -13.460142 -13.460142 0.076352994 0.18413355 0.060621972 -0.015696538 -13.460142 0 75000 -13.460142 -13.460142 -0.0021226952 -0.0065120388 -0.0037846257 0.003928579 -13.460142 0 75100 -13.460142 -13.460142 4.5802504e-05 0.0006151619 0.00051395325 -0.00099170764 -13.460142 0 75200 -13.460142 -13.460142 6.8278902e-07 -5.2174749e-07 -1.178516e-06 3.7486306e-06 -13.460142 0 75212 -13.460142 -13.460142 2.7008844e-10 -1.7084035e-08 -3.4224077e-09 2.1316708e-08 -13.460142 0 Loop time of 5.49462 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4588627535 -13.4601417965 -13.4601417965 Force two-norm initial, final = 0.147742 2.27937e-09 Force max component initial, final = 0.144903 5.03514e-10 Final line search alpha, max atom move = 0.5 2.51757e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2755 | 5.2755 | 5.2755 | 0.0 | 96.01 Neigh | 0.055283 | 0.055283 | 0.055283 | 0.0 | 1.01 Comm | 0.042736 | 0.042736 | 0.042736 | 0.0 | 0.78 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.02 Other | | 0.12 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 75212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75212 -13.470007 -13.470007 -15.731957 -2.3283784 1.352928 -46.220421 -13.470007 0 75300 -13.471393 -13.471393 -0.38754033 0.52041705 -0.91547829 -0.76755974 -13.471393 0 75400 -13.471409 -13.471409 -0.1274637 -0.52875322 -0.21623637 0.3625985 -13.471409 0 75500 -13.471411 -13.471411 0.24191934 0.22235618 0.48887838 0.014523472 -13.471411 0 75600 -13.471413 -13.471413 0.0014397995 0.048664044 0.0014121737 -0.04575682 -13.471413 0 75700 -13.471414 -13.471414 0.0014182016 -0.0018293401 0.010451673 -0.0043677281 -13.471414 0 75791 -13.471414 -13.471414 -0.00018265272 -6.8114478e-06 -0.00021551172 -0.00032563499 -13.471414 0 Loop time of 4.55782 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 = -13.4700073548 -13.4714135091 -13.4714135091 Force two-norm initial, final = 0.153281 1.4588e-06 Force max component initial, final = 0.150033 1.0571e-06 Final line search alpha, max atom move = 1 1.0571e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3672 | 4.3672 | 4.3672 | 0.0 | 95.82 Neigh | 0.056053 | 0.056053 | 0.056053 | 0.0 | 1.23 Comm | 0.035327 | 0.035327 | 0.035327 | 0.0 | 0.78 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.02 Other | | 0.09843 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 75791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75791 -13.481453 -13.481453 -15.724635 -4.2300294 2.4984314 -45.442308 -13.481453 0 75800 -13.482376 -13.482376 -2.5439821 -0.51959341 0.30508939 -7.4174423 -13.482376 0 75900 -13.482826 -13.482826 -0.1807474 1.3778173 -0.63622795 -1.2838316 -13.482826 0 76000 -13.482841 -13.482841 -0.0060547793 -0.054197604 0.025056987 0.010976279 -13.482841 0 76100 -13.482841 -13.482841 -0.14910964 -0.13096602 -0.16022748 -0.15613543 -13.482841 0 76200 -13.482841 -13.482841 -0.028225892 -0.042103031 -0.015971038 -0.026603607 -13.482841 0 76300 -13.482841 -13.482841 -2.8183441e-05 0.0064193001 -0.012114644 0.0056107935 -13.482841 0 76400 -13.482841 -13.482841 -0.004418864 0.011588907 -0.016910203 -0.0079352965 -13.482841 0 76500 -13.482841 -13.482841 -0.043096905 -0.019224862 -0.064368905 -0.045696948 -13.482841 0 76600 -13.482841 -13.482841 0.0077198793 0.0072384087 0.0091865499 0.0067346793 -13.482841 0 76700 -13.482841 -13.482841 -0.0018298059 -0.0032972784 -0.0013624016 -0.00082973764 -13.482841 0 76800 -13.482841 -13.482841 7.6273621e-06 2.1668999e-05 9.8576471e-08 1.1145112e-06 -13.482841 0 76848 -13.482841 -13.482841 -2.9730699e-09 1.8036217e-08 -8.3242047e-08 5.6286621e-08 -13.482841 0 Loop time of 8.23719 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4814528652 -13.4828412124 -13.4828412124 Force two-norm initial, final = 0.151314 1.76773e-08 Force max component initial, final = 0.147413 3.14249e-09 Final line search alpha, max atom move = 0.5 1.57125e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.94 | 7.94 | 7.94 | 0.0 | 96.39 Neigh | 0.05595 | 0.05595 | 0.05595 | 0.0 | 0.68 Comm | 0.061075 | 0.061075 | 0.061075 | 0.0 | 0.74 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.02 Other | | 0.1786 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 76848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76848 -13.492264 -13.492264 -14.584401 -6.5815524 4.1049441 -41.276595 -13.492264 0 76900 -13.493379 -13.493379 0.044215927 0.048128696 -0.19578799 0.28030708 -13.493379 0 77000 -13.493428 -13.493428 -0.17839062 -0.63410531 0.096603445 0.0023300069 -13.493428 0 77100 -13.493429 -13.493429 0.36360917 0.49256721 0.45526448 0.14299583 -13.493429 0 77200 -13.49343 -13.49343 -0.090113593 -0.054730367 -0.17130846 -0.044301952 -13.49343 0 77300 -13.493431 -13.493431 -0.0021698463 0.012181263 -0.02356563 0.0048748279 -13.493431 0 77400 -13.493431 -13.493431 0.0093384222 -0.00051375146 0.014361876 0.014167142 -13.493431 0 77500 -13.493431 -13.493431 0.005790875 0.013775927 0.0039542406 -0.00035754257 -13.493431 0 77600 -13.493431 -13.493431 -0.00043170408 -0.00061179536 -0.0006699344 -1.3382502e-05 -13.493431 0 77700 -13.493431 -13.493431 4.6003813e-05 4.0825317e-06 3.797747e-07 0.00013354913 -13.493431 0 77778 -13.493431 -13.493431 6.1435037e-07 1.7099233e-06 1.79431e-06 -1.6611822e-06 -13.493431 0 Loop time of 7.22083 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4922637113 -13.4934309577 -13.4934309577 Force two-norm initial, final = 0.138993 1.56972e-08 Force max component initial, final = 0.133818 5.81363e-09 Final line search alpha, max atom move = 1 5.81363e-09 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9645 | 6.9645 | 6.9645 | 0.0 | 96.45 Neigh | 0.043791 | 0.043791 | 0.043791 | 0.0 | 0.61 Comm | 0.053731 | 0.053731 | 0.053731 | 0.0 | 0.74 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.01 Other | | 0.1575 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77778 -13.501158 -13.501158 -11.848013 -8.9616604 6.2640588 -32.846438 -13.501158 0 77800 -13.501807 -13.501807 -2.889825 -1.4794771 -1.4961808 -5.6938171 -13.501807 0 77900 -13.5019 -13.5019 -0.11515349 -0.13528497 0.021031915 -0.23120742 -13.5019 0 78000 -13.501901 -13.501901 -0.11115806 -0.1885643 -0.086994251 -0.057915619 -13.501901 0 78100 -13.501901 -13.501901 -0.0054106533 -0.0030775376 -0.0057754472 -0.0073789751 -13.501901 0 78200 -13.501901 -13.501901 -0.00069854804 -0.0047179548 -0.0019013993 0.0045237099 -13.501901 0 78300 -13.501901 -13.501901 -0.0028830111 0.00017226814 -0.0023519609 -0.0064693404 -13.501901 0 78400 -13.501901 -13.501901 -0.00094629417 -0.0010366653 -0.00027109984 -0.0015311173 -13.501901 0 78489 -13.501901 -13.501901 4.6667697e-08 -3.4585036e-06 7.0421692e-06 -3.4436625e-06 -13.501901 0 Loop time of 5.41026 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.5011577196 -13.5019007714 -13.5019007714 Force two-norm initial, final = 0.114424 7.10349e-08 Force max component initial, final = 0.10643 2.28053e-08 Final line search alpha, max atom move = 0.5 1.14026e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2123 | 5.2123 | 5.2123 | 0.0 | 96.34 Neigh | 0.038188 | 0.038188 | 0.038188 | 0.0 | 0.71 Comm | 0.040933 | 0.040933 | 0.040933 | 0.0 | 0.76 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.01 Other | | 0.1179 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48331 ave 48331 max 48331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48331 Ave neighs/atom = 416.647 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 : 78489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78489 -13.506816 -13.506816 -7.9472203 -11.298568 8.5165341 -21.059627 -13.506816 0 78500 -13.507016 -13.507016 -0.57912343 -7.1587343 -5.9048921 11.326256 -13.507016 0 78600 -13.507106 -13.507106 -0.17090283 -0.57656654 0.35298276 -0.28912471 -13.507106 0 78700 -13.507106 -13.507106 -0.0097226076 -0.013249481 0.015268037 -0.031186379 -13.507106 0 78800 -13.507106 -13.507106 -0.010582523 -0.023457157 -0.018875337 0.010584925 -13.507106 0 78900 -13.507106 -13.507106 0.00051191931 1.4354511e-05 0.00043869513 0.0010827083 -13.507106 0 79000 -13.507106 -13.507106 0.00039457478 0.0002859932 0.00030153932 0.00059619182 -13.507106 0 79100 -13.507106 -13.507106 3.7265735e-06 4.4671109e-06 2.478242e-06 4.2343677e-06 -13.507106 0 79200 -13.507106 -13.507106 5.1934197e-09 5.8726705e-09 3.2864717e-09 6.4211169e-09 -13.507106 0 79201 -13.507106 -13.507106 5.1934197e-09 5.8726705e-09 3.2864717e-09 6.4211169e-09 -13.507106 0 Loop time of 5.56996 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.5068155669 -13.5071064118 -13.5071064118 Force two-norm initial, final = 0.0834005 2.27931e-10 Force max component initial, final = 0.06821 5.13992e-11 Final line search alpha, max atom move = 0.5 2.56996e-11 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3847 | 5.3847 | 5.3847 | 0.0 | 96.67 Neigh | 0.022024 | 0.022024 | 0.022024 | 0.0 | 0.40 Comm | 0.040741 | 0.040741 | 0.040741 | 0.0 | 0.73 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.02 Other | | 0.1214 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 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 : 79201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79201 -13.508591 -13.508591 -2.3554961 -11.932937 10.921079 -6.0546296 -13.508591 0 79300 -13.508624 -13.508624 -0.035908609 -0.15652327 0.013186164 0.035611282 -13.508624 0 79400 -13.508624 -13.508624 -0.0032726893 0.0014102998 0.0017072181 -0.012935586 -13.508624 0 79500 -13.508624 -13.508624 -0.0010121273 -0.0017206935 0.00019194608 -0.0015076345 -13.508624 0 79529 -13.508624 -13.508624 9.0607805e-05 0.0001516179 0.00013814806 -1.7942547e-05 -13.508624 0 Loop time of 2.51247 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 = -13.5085907548 -13.5086239881 -13.5086239881 Force two-norm initial, final = 0.0560873 9.61882e-07 Force max component initial, final = 0.0386396 4.91039e-07 Final line search alpha, max atom move = 1 4.91039e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.433 | 2.433 | 2.433 | 0.0 | 96.84 Neigh | 0.0062234 | 0.0062234 | 0.0062234 | 0.0 | 0.25 Comm | 0.01809 | 0.01809 | 0.01809 | 0.0 | 0.72 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.02 Other | | 0.05469 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 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 : 79529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79529 -13.506974 -13.506974 2.6028326 0.49378363 0.60695751 6.7077568 -13.506974 0 79600 -13.507002 -13.507002 -0.04222588 -0.099783927 -0.095485689 0.068591977 -13.507002 0 79700 -13.507002 -13.507002 -0.0095458179 -0.08395278 0.00022793503 0.055087392 -13.507002 0 79800 -13.507002 -13.507002 -0.01218709 -0.0061404894 0.023361279 -0.05378206 -13.507002 0 79900 -13.507002 -13.507002 0.00089395822 -0.0049739992 -0.010931642 0.018587516 -13.507002 0 80000 -13.507002 -13.507002 -0.00016142208 -0.00017845712 -0.00018401826 -0.00012179087 -13.507002 0 80100 -13.507002 -13.507002 9.1939267e-09 -1.5626451e-07 2.1135254e-06 -1.9296791e-06 -13.507002 0 80200 -13.507002 -13.507002 1.5495927e-07 8.9459231e-08 7.9160022e-08 2.9625856e-07 -13.507002 0 80201 -13.507002 -13.507002 2.9691012e-09 1.6659845e-08 9.8587892e-10 -8.7384207e-09 -13.507002 0 Loop time of 5.25182 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 = -13.5069742151 -13.5070019305 -13.5070019305 Force two-norm initial, final = 0.022364 1.2202e-10 Force max component initial, final = 0.0217186 5.39466e-11 Final line search alpha, max atom move = 1 5.39466e-11 Iterations, force evaluations = 672 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0925 | 5.0925 | 5.0925 | 0.0 | 96.97 Neigh | 0.0064781 | 0.0064781 | 0.0064781 | 0.0 | 0.12 Comm | 0.037143 | 0.037143 | 0.037143 | 0.0 | 0.71 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.01 Other | | 0.1147 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 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 : 80201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80201 -13.504909 -13.504909 3.5833023 -10.516043 12.208195 9.0577545 -13.504909 0 80300 -13.504965 -13.504965 -0.11196627 -0.10964102 -0.063560157 -0.16269763 -13.504965 0 80400 -13.504965 -13.504965 -0.012464312 0.065574697 -0.12132082 0.018353192 -13.504965 0 80500 -13.504965 -13.504965 0.046313711 0.065050468 0.012668636 0.061222028 -13.504965 0 80600 -13.504965 -13.504965 -0.013600275 0.010277452 -0.017221337 -0.033856941 -13.504965 0 80700 -13.504965 -13.504965 -0.0024301081 -0.0078532021 -0.00033139808 0.00089427601 -13.504965 0 80800 -13.504965 -13.504965 -0.001354523 -0.0011545817 -0.0026446623 -0.00026432512 -13.504965 0 80900 -13.504965 -13.504965 -0.00085773572 0.0002350789 6.1644444e-05 -0.0028699305 -13.504965 0 81000 -13.504965 -13.504965 2.6547268e-05 5.6185089e-05 5.8412415e-06 1.7615474e-05 -13.504965 0 81100 -13.504965 -13.504965 -7.6025163e-08 -1.5039878e-07 -3.1947695e-08 -4.5729013e-08 -13.504965 0 81200 -13.504965 -13.504965 -4.5467477e-10 -4.5512942e-09 -2.8563818e-08 3.1751088e-08 -13.504965 0 81300 -13.504965 -13.504965 -1.9984834e-09 -1.6162685e-09 -6.9648483e-10 -3.6826969e-09 -13.504965 0 81347 -13.504965 -13.504965 3.9118625e-10 -4.8868624e-11 2.7371654e-10 9.4871083e-10 -13.504965 0 Loop time of 8.86056 on 1 procs for 1146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5049092909 -13.5049651531 -13.5049651531 Force two-norm initial, final = 0.0601603 3.24525e-12 Force max component initial, final = 0.0395311 3.07192e-12 Final line search alpha, max atom move = 1 3.07192e-12 Iterations, force evaluations = 1146 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5917 | 8.5917 | 8.5917 | 0.0 | 96.97 Neigh | 0.0098631 | 0.0098631 | 0.0098631 | 0.0 | 0.11 Comm | 0.063555 | 0.063555 | 0.063555 | 0.0 | 0.72 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.02 Other | | 0.1937 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 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 : 81347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81347 -13.500862 -13.500862 6.546599 -9.4217308 11.775198 17.28633 -13.500862 0 81400 -13.501027 -13.501027 0.31135415 0.75615801 0.50627135 -0.32836691 -13.501027 0 81500 -13.501035 -13.501035 -0.40522512 -0.71925341 -0.47948064 -0.016941323 -13.501035 0 81600 -13.501038 -13.501038 -0.0054668642 -0.01851842 -0.008060749 0.010178576 -13.501038 0 81700 -13.501038 -13.501038 0.050180044 0.025262576 0.053998561 0.071278994 -13.501038 0 81800 -13.501038 -13.501038 -0.009741402 -0.004141192 -0.0041358148 -0.020947199 -13.501038 0 81900 -13.501038 -13.501038 -0.0006573597 -0.00091664506 -0.00061469155 -0.00044074249 -13.501038 0 82000 -13.501038 -13.501038 0.00059232739 -0.0009353394 0.00040023191 0.0023120897 -13.501038 0 82100 -13.501038 -13.501038 0.00018579846 4.8765922e-05 7.531662e-06 0.00050109781 -13.501038 0 82200 -13.501038 -13.501038 -1.1620749e-06 -2.609155e-06 -4.4094514e-07 -4.3612443e-07 -13.501038 0 82300 -13.501038 -13.501038 -4.675806e-07 -3.1026585e-07 -5.5996182e-07 -5.3251414e-07 -13.501038 0 82400 -13.501038 -13.501038 -2.5816089e-09 -1.2623551e-09 -5.401622e-09 -1.0808497e-09 -13.501038 0 82409 -13.501038 -13.501038 -8.0725596e-10 -1.5422972e-09 -1.6050134e-09 7.2554276e-10 -13.501038 0 Loop time of 8.2459 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5008617121 -13.501038153 -13.501038153 Force two-norm initial, final = 0.0752188 1.08849e-11 Force max component initial, final = 0.0559804 5.19777e-12 Final line search alpha, max atom move = 0.5 2.59888e-12 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9918 | 7.9918 | 7.9918 | 0.0 | 96.92 Neigh | 0.013183 | 0.013183 | 0.013183 | 0.0 | 0.16 Comm | 0.058835 | 0.058835 | 0.058835 | 0.0 | 0.71 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.02 Other | | 0.1805 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 82409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82409 -13.496113 -13.496113 7.9063306 -7.9629741 10.871978 20.809987 -13.496113 0 82500 -13.496359 -13.496359 0.060524795 0.010551386 0.16786928 0.003153714 -13.496359 0 82600 -13.49636 -13.49636 0.023655534 -0.045075017 0.10563218 0.010409435 -13.49636 0 82700 -13.49636 -13.49636 0.0013561833 0.0034376658 -0.010079036 0.01070992 -13.49636 0 82800 -13.49636 -13.49636 -0.012765848 -0.029912038 0.0026961407 -0.011081645 -13.49636 0 82900 -13.49636 -13.49636 -0.010246892 -0.0028303071 -0.01134502 -0.01656535 -13.49636 0 83000 -13.49636 -13.49636 0.0020631188 0.0059443113 -0.0017341414 0.0019791865 -13.49636 0 83100 -13.49636 -13.49636 0.00073465067 0.0019403127 -0.0009794465 0.0012430859 -13.49636 0 83200 -13.49636 -13.49636 0.000233047 0.00026697259 0.00037952769 5.2640712e-05 -13.49636 0 83300 -13.49636 -13.49636 -0.00014130808 -0.0001514158 -0.00035387461 8.1366168e-05 -13.49636 0 83400 -13.49636 -13.49636 2.6613199e-05 9.3469413e-05 -1.8422808e-05 4.7929922e-06 -13.49636 0 83466 -13.49636 -13.49636 -5.1572352e-09 -7.4786474e-08 -2.0170828e-08 7.9485597e-08 -13.49636 0 Loop time of 8.28265 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4961134954 -13.4963599071 -13.4963599071 Force two-norm initial, final = 0.0815418 2.40162e-08 Force max component initial, final = 0.0674043 7.21141e-09 Final line search alpha, max atom move = 0.5 3.6057e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0217 | 8.0217 | 8.0217 | 0.0 | 96.85 Neigh | 0.020407 | 0.020407 | 0.020407 | 0.0 | 0.25 Comm | 0.058985 | 0.058985 | 0.058985 | 0.0 | 0.71 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.02 Other | | 0.18 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 83466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83466 -13.491538 -13.491538 7.5006746 -6.5462228 9.0084585 20.039788 -13.491538 0 83500 -13.49175 -13.49175 -0.073982322 0.17746328 -0.33087864 -0.068531607 -13.49175 0 83600 -13.491766 -13.491766 0.097635806 0.4215637 -0.20308312 0.074426834 -13.491766 0 83700 -13.491769 -13.491769 0.045100922 0.26759289 0.050026196 -0.18231632 -13.491769 0 83800 -13.491769 -13.491769 0.13971896 0.051973086 0.3081848 0.058998989 -13.491769 0 83900 -13.491771 -13.491771 0.0028619921 0.00043069084 0.00049367221 0.0076616134 -13.491771 0 84000 -13.491771 -13.491771 0.0072086879 -0.010985641 0.024480475 0.00813123 -13.491771 0 84100 -13.491771 -13.491771 0.0010516953 0.0030368126 0.0031180319 -0.0029997585 -13.491771 0 84200 -13.491771 -13.491771 -0.00026417664 4.8086782e-05 -3.0977061e-05 -0.00080963964 -13.491771 0 84300 -13.491771 -13.491771 -1.6163269e-05 8.8994145e-05 7.6974806e-05 -0.00021445876 -13.491771 0 84400 -13.491771 -13.491771 7.4781188e-05 0.00015043231 0.00013807558 -6.4164323e-05 -13.491771 0 84500 -13.491771 -13.491771 6.2697081e-05 8.0473456e-05 7.5245166e-05 3.237262e-05 -13.491771 0 84523 -13.491771 -13.491771 -6.9439911e-09 -4.8485686e-06 5.2752236e-06 -4.4748701e-07 -13.491771 0 Loop time of 8.15394 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4915380599 -13.4917705755 -13.4917705755 Force two-norm initial, final = 0.0755569 1.07355e-07 Force max component initial, final = 0.0649248 2.33348e-08 Final line search alpha, max atom move = 0.5 1.16674e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9008 | 7.9008 | 7.9008 | 0.0 | 96.90 Neigh | 0.016016 | 0.016016 | 0.016016 | 0.0 | 0.20 Comm | 0.058077 | 0.058077 | 0.058077 | 0.0 | 0.71 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.02 Other | | 0.1775 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 84523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84523 -13.487632 -13.487632 6.66897 -4.9100165 7.3655997 17.551327 -13.487632 0 84600 -13.487803 -13.487803 -0.62573199 -2.5697033 0.9740442 -0.28153689 -13.487803 0 84700 -13.487807 -13.487807 -0.33843958 -0.17558902 -0.27712369 -0.56260603 -13.487807 0 84800 -13.487807 -13.487807 -0.023344962 -0.035825669 -0.084475003 0.050265785 -13.487807 0 84900 -13.487807 -13.487807 -0.011327581 -0.008012352 -0.02213335 -0.0038370403 -13.487807 0 85000 -13.487807 -13.487807 0.0030447046 0.0026419447 0.0010208802 0.005471289 -13.487807 0 85100 -13.487807 -13.487807 0.00055717034 -0.0011576718 0.0073600256 -0.0045308427 -13.487807 0 85200 -13.487807 -13.487807 -0.0017924154 -0.002176866 -0.0025224909 -0.00067788935 -13.487807 0 85300 -13.487807 -13.487807 -4.5184466e-07 1.0624067e-05 -5.4692997e-06 -6.5103014e-06 -13.487807 0 85319 -13.487807 -13.487807 0.00042144362 0.00080135468 2.4603941e-05 0.00043837224 -13.487807 0 Loop time of 6.11544 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4876318785 -13.487807037 -13.487807037 Force two-norm initial, final = 0.06481 2.96636e-06 Force max component initial, final = 0.0568755 2.59759e-06 Final line search alpha, max atom move = 1 2.59759e-06 Iterations, force evaluations = 796 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9159 | 5.9159 | 5.9159 | 0.0 | 96.74 Neigh | 0.018967 | 0.018967 | 0.018967 | 0.0 | 0.31 Comm | 0.044559 | 0.044559 | 0.044559 | 0.0 | 0.73 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.02 Other | | 0.1349 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 85319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85319 -13.484684 -13.484684 4.9452213 -3.1768909 5.0300239 12.982531 -13.484684 0 85400 -13.484786 -13.484786 -0.4813869 -0.11830361 -0.65682676 -0.66903032 -13.484786 0 85500 -13.484786 -13.484786 -0.026198746 -0.00951307 -0.034386727 -0.034696441 -13.484786 0 85600 -13.484786 -13.484786 -0.0051294545 -0.0075292933 -0.0021922391 -0.0056668311 -13.484786 0 85700 -13.484786 -13.484786 0.00013188666 0.00022879421 -5.3200621e-05 0.00022006639 -13.484786 0 85721 -13.484786 -13.484786 5.3361034e-06 -0.00018681745 -6.5617685e-05 0.00026844345 -13.484786 0 Loop time of 3.1303 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4846841179 -13.4847858753 -13.4847858753 Force two-norm initial, final = 0.0471626 1.08302e-06 Force max component initial, final = 0.0420791 8.70062e-07 Final line search alpha, max atom move = 1 8.70062e-07 Iterations, force evaluations = 402 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0254 | 3.0254 | 3.0254 | 0.0 | 96.65 Neigh | 0.012985 | 0.012985 | 0.012985 | 0.0 | 0.41 Comm | 0.022829 | 0.022829 | 0.022829 | 0.0 | 0.73 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.02 Other | | 0.06855 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 85721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85721 -13.482824 -13.482824 3.0989273 -2.194921 3.0986698 8.3930332 -13.482824 0 85800 -13.482862 -13.482862 -0.076365308 -0.29678003 0.034478824 0.033205283 -13.482862 0 85900 -13.482863 -13.482863 -0.21247938 -0.16541073 -0.26817396 -0.20385345 -13.482863 0 86000 -13.482864 -13.482864 -0.051780037 0.070917049 -0.066720041 -0.15953712 -13.482864 0 86100 -13.482865 -13.482865 -0.0030992946 -0.021479067 0.013542592 -0.001361408 -13.482865 0 86200 -13.482865 -13.482865 0.0013385252 0.00066426297 0.0024116915 0.00093962121 -13.482865 0 86300 -13.482865 -13.482865 -0.00011106035 0.0011646757 -0.0019264047 0.00042854798 -13.482865 0 86319 -13.482865 -13.482865 0.00043025835 0.00073192497 0.00010439179 0.00045445829 -13.482865 0 Loop time of 4.6528 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4828235674 -13.4828646506 -13.4828646506 Force two-norm initial, final = 0.0304053 2.84131e-06 Force max component initial, final = 0.0272079 2.37301e-06 Final line search alpha, max atom move = 1 2.37301e-06 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5058 | 4.5058 | 4.5058 | 0.0 | 96.84 Neigh | 0.0096905 | 0.0096905 | 0.0096905 | 0.0 | 0.21 Comm | 0.033961 | 0.033961 | 0.033961 | 0.0 | 0.73 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.02 Other | | 0.1024 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 86319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86319 -13.482113 -13.482113 1.1834087 -0.89001655 1.1835931 3.2566496 -13.482113 0 86400 -13.48212 -13.48212 -0.0056838817 -0.011175472 -0.017748099 0.011871926 -13.48212 0 86500 -13.48212 -13.48212 0.005674927 -0.0053610984 0.017127713 0.0052581666 -13.48212 0 86600 -13.48212 -13.48212 -8.8731325e-05 3.3903482e-05 -0.00021379448 -8.6302977e-05 -13.48212 0 86684 -13.48212 -13.48212 -2.2893727e-06 -3.2614861e-06 -2.3330704e-06 -1.2735616e-06 -13.48212 0 Loop time of 2.75874 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4821134351 -13.4821197416 -13.4821197416 Force two-norm initial, final = 0.0118099 6.34411e-08 Force max component initial, final = 0.0105582 1.38894e-08 Final line search alpha, max atom move = 0.5 6.9447e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6736 | 2.6736 | 2.6736 | 0.0 | 96.92 Neigh | 0.003999 | 0.003999 | 0.003999 | 0.0 | 0.14 Comm | 0.019913 | 0.019913 | 0.019913 | 0.0 | 0.72 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.01 Other | | 0.06071 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48357 ave 48357 max 48357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48357 Ave neighs/atom = 416.871 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 : 86684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86684 -13.482575 -13.482575 -0.77306965 0.32883133 -0.70714634 -1.9408939 -13.482575 0 86700 -13.482577 -13.482577 -0.54632189 -0.3418368 -0.56174767 -0.73538121 -13.482577 0 86800 -13.482577 -13.482577 0.047753753 0.039143002 0.031805868 0.07231239 -13.482577 0 86900 -13.482577 -13.482577 -0.0019344817 0.0076688991 0.0024486551 -0.015920999 -13.482577 0 87000 -13.482577 -13.482577 -0.0033776873 -0.0068470459 -0.0033336321 4.7616163e-05 -13.482577 0 87100 -13.482577 -13.482577 -0.0003204196 -0.00016841319 -0.00056636208 -0.00022648354 -13.482577 0 87200 -13.482577 -13.482577 -4.1773467e-06 1.3604524e-06 2.0494241e-06 -1.5941917e-05 -13.482577 0 87300 -13.482577 -13.482577 -4.6583949e-07 -7.7206367e-07 -7.6230585e-07 1.3685106e-07 -13.482577 0 87400 -13.482577 -13.482577 1.0650597e-09 -5.5209667e-08 6.1330482e-08 -2.9256362e-09 -13.482577 0 87458 -13.482577 -13.482577 -6.9368437e-08 -1.1520262e-07 5.1263952e-08 -1.4416665e-07 -13.482577 0 Loop time of 6.02594 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4825747197 -13.4825768647 -13.4825768647 Force two-norm initial, final = 0.00689916 6.22178e-10 Force max component initial, final = 0.00629272 4.67415e-10 Final line search alpha, max atom move = 1 4.67415e-10 Iterations, force evaluations = 774 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8472 | 5.8472 | 5.8472 | 0.0 | 97.03 Neigh | 0.0024281 | 0.0024281 | 0.0024281 | 0.0 | 0.04 Comm | 0.042749 | 0.042749 | 0.042749 | 0.0 | 0.71 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.01 Other | | 0.1324 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 87458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87458 -13.484198 -13.484198 -2.4849726 1.9187462 -2.5213958 -6.8522683 -13.484198 0 87500 -13.484225 -13.484225 0.075021083 0.34636886 0.11185463 -0.23316025 -13.484225 0 87600 -13.484226 -13.484226 0.018971158 -0.0043304697 -0.033423404 0.094667349 -13.484226 0 87700 -13.484226 -13.484226 0.0034409337 -0.002301808 0.0050074472 0.0076171619 -13.484226 0 87800 -13.484226 -13.484226 0.00042140313 0.00034180688 0.001295109 -0.00037270654 -13.484226 0 87900 -13.484226 -13.484226 0.0004220793 0.00051885432 0.0010396803 -0.00029229673 -13.484226 0 88000 -13.484226 -13.484226 -6.0240378e-05 -4.4973446e-05 8.5259022e-05 -0.00022100671 -13.484226 0 88100 -13.484226 -13.484226 -1.4844462e-06 -1.699598e-06 -1.9188212e-06 -8.3491954e-07 -13.484226 0 88164 -13.484226 -13.484226 -1.8756738e-09 1.0671204e-08 -1.0851884e-08 -5.4463417e-09 -13.484226 0 Loop time of 5.47912 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4841979049 -13.4842261987 -13.4842261987 Force two-norm initial, final = 0.0249065 1.9156e-09 Force max component initial, final = 0.0222157 4.12857e-10 Final line search alpha, max atom move = 0.5 2.06429e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3056 | 5.3056 | 5.3056 | 0.0 | 96.83 Neigh | 0.012579 | 0.012579 | 0.012579 | 0.0 | 0.23 Comm | 0.0395 | 0.0395 | 0.0395 | 0.0 | 0.72 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.02 Other | | 0.1205 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 88164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88164 -13.48693 -13.48693 -4.364352 2.7975806 -4.3194461 -11.57119 -13.48693 0 88200 -13.487007 -13.487007 0.0020379123 -0.0047913332 0.017244649 -0.0063395792 -13.487007 0 88300 -13.48701 -13.48701 -0.01421455 -0.028385162 -0.066523634 0.052265146 -13.48701 0 88400 -13.487011 -13.487011 0.042597781 0.060452393 0.036185797 0.031155154 -13.487011 0 88500 -13.487011 -13.487011 -0.021254961 0.0049104494 -0.015461745 -0.053213587 -13.487011 0 88600 -13.487011 -13.487011 0.00039007043 0.00020867882 -2.1894532e-05 0.00098342701 -13.487011 0 88700 -13.487011 -13.487011 -4.5965826e-05 4.4656829e-05 5.4651996e-06 -0.00018801951 -13.487011 0 88800 -13.487011 -13.487011 8.6799793e-07 3.4492912e-07 6.1792962e-07 1.6411351e-06 -13.487011 0 88870 -13.487011 -13.487011 -6.5823325e-10 -2.0053053e-09 3.4111995e-10 -3.1051445e-10 -13.487011 0 Loop time of 5.51341 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4869296251 -13.4870105956 -13.4870105956 Force two-norm initial, final = 0.0417762 1.91726e-10 Force max component initial, final = 0.0375118 3.38896e-11 Final line search alpha, max atom move = 0.5 1.69448e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3383 | 5.3383 | 5.3383 | 0.0 | 96.82 Neigh | 0.015742 | 0.015742 | 0.015742 | 0.0 | 0.29 Comm | 0.039426 | 0.039426 | 0.039426 | 0.0 | 0.72 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.01 Other | | 0.119 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 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 : 88870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88870 -13.49064 -13.49064 -5.8051153 4.0853964 -6.0745766 -15.426166 -13.49064 0 88900 -13.490777 -13.490777 0.42756056 0.90565654 -1.1460369 1.5230621 -13.490777 0 89000 -13.490788 -13.490788 0.022178697 0.07385858 -0.0019908346 -0.005331654 -13.490788 0 89100 -13.490788 -13.490788 0.0071193168 0.0041457636 0.0067640233 0.010448164 -13.490788 0 89200 -13.490788 -13.490788 0.00045155852 0.0010063552 -0.0003247852 0.00067310555 -13.490788 0 89300 -13.490788 -13.490788 0.0012784579 0.0016334267 0.001578736 0.00062321107 -13.490788 0 89400 -13.490788 -13.490788 -0.0012889316 -0.003317689 -0.00057436962 2.5263892e-05 -13.490788 0 89500 -13.490788 -13.490788 0.00063533244 0.0021147042 -0.00039769807 0.00018899119 -13.490788 0 89600 -13.490788 -13.490788 0.00013298109 0.00010257137 3.7347675e-05 0.00025902424 -13.490788 0 89700 -13.490788 -13.490788 -4.827751e-06 -3.1709692e-06 -3.9531073e-06 -7.3591765e-06 -13.490788 0 89800 -13.490788 -13.490788 1.8380863e-07 6.1921219e-08 2.4626138e-07 2.432433e-07 -13.490788 0 89803 -13.490788 -13.490788 5.4699057e-07 5.39351e-07 1.8330661e-07 9.183141e-07 -13.490788 0 Loop time of 7.21579 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4906399944 -13.490788418 -13.490788418 Force two-norm initial, final = 0.0563129 3.51424e-09 Force max component initial, final = 0.0500016 2.97668e-09 Final line search alpha, max atom move = 1 2.97668e-09 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9821 | 6.9821 | 6.9821 | 0.0 | 96.76 Neigh | 0.024057 | 0.024057 | 0.024057 | 0.0 | 0.33 Comm | 0.051937 | 0.051937 | 0.051937 | 0.0 | 0.72 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.01 Other | | 0.1563 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 24 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 : 89803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89803 -13.495092 -13.495092 -6.7151237 5.5553289 -7.7127667 -17.987933 -13.495092 0 89900 -13.495299 -13.495299 -0.3032871 0.23269632 -0.3088603 -0.83369732 -13.495299 0 90000 -13.4953 -13.4953 -0.066269999 0.006278594 -0.18005256 -0.02503603 -13.4953 0 90100 -13.4953 -13.4953 -0.055190415 -0.063206011 -0.096903873 -0.0054613623 -13.4953 0 90200 -13.4953 -13.4953 -0.0012727746 0.00083785166 0.0007569686 -0.005413144 -13.4953 0 90300 -13.4953 -13.4953 -0.00052333786 0.0022293262 -0.0057796907 0.0019803509 -13.4953 0 90400 -13.4953 -13.4953 0.00035512521 0.00096012089 0.0018367834 -0.0017315286 -13.4953 0 90500 -13.4953 -13.4953 -6.1383342e-05 -0.00011119128 -3.6499387e-05 -3.6459361e-05 -13.4953 0 90509 -13.4953 -13.4953 -7.8831787e-07 -1.2928223e-06 -8.1039681e-07 -2.6173451e-07 -13.4953 0 Loop time of 5.45029 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4950924256 -13.4952999257 -13.4952999257 Force two-norm initial, final = 0.0670679 1.17909e-07 Force max component initial, final = 0.0582937 2.6822e-08 Final line search alpha, max atom move = 0.5 1.3411e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2629 | 5.2629 | 5.2629 | 0.0 | 96.56 Neigh | 0.028239 | 0.028239 | 0.028239 | 0.0 | 0.52 Comm | 0.039936 | 0.039936 | 0.039936 | 0.0 | 0.73 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.02 Other | | 0.1182 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 90509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90509 -13.499838 -13.499838 -7.0263053 7.0081123 -9.2641634 -18.822865 -13.499838 0 90600 -13.500069 -13.500069 -0.021004592 0.040001588 0.033050599 -0.13606596 -13.500069 0 90700 -13.500071 -13.500071 0.012415545 0.01798074 0.01373992 0.0055259741 -13.500071 0 90800 -13.500071 -13.500071 -0.00013707808 -0.00057867962 0.001064222 -0.00089677661 -13.500071 0 90900 -13.500071 -13.500071 0.00048320075 0.0019126481 -0.0013376924 0.00087464652 -13.500071 0 91000 -13.500071 -13.500071 -0.00098025744 -0.0020034277 0.00014263443 -0.001079979 -13.500071 0 91060 -13.500071 -13.500071 -0.00034359582 0.00012977672 -0.00065683979 -0.00050372439 -13.500071 0 Loop time of 4.273 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 = -13.4998384539 -13.5000706129 -13.5000706129 Force two-norm initial, final = 0.0728263 2.74832e-06 Force max component initial, final = 0.0609859 2.1279e-06 Final line search alpha, max atom move = 1 2.1279e-06 Iterations, force evaluations = 551 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1262 | 4.1262 | 4.1262 | 0.0 | 96.57 Neigh | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.48 Comm | 0.031724 | 0.031724 | 0.031724 | 0.0 | 0.74 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.09354 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 91060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91060 -13.504152 -13.504152 -6.4353 8.3917855 -10.548652 -17.149033 -13.504152 0 91100 -13.504333 -13.504333 0.046642646 -0.054190139 0.30156796 -0.10744988 -13.504333 0 91200 -13.504344 -13.504344 0.10208815 0.23810988 -0.025462923 0.093617492 -13.504344 0 91300 -13.504344 -13.504344 0.065706037 -0.004274704 0.17532376 0.02606906 -13.504344 0 91400 -13.504345 -13.504345 -0.075470459 -0.02219231 -0.19039259 -0.013826477 -13.504345 0 91500 -13.504345 -13.504345 0.0012658944 -0.012375862 0.017218863 -0.001045318 -13.504345 0 91518 -13.504345 -13.504345 0.00027780394 0.00081106745 0.0001677069 -0.00014536255 -13.504345 0 Loop time of 3.61083 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 = -13.5041524863 -13.5043450822 -13.5043450822 Force two-norm initial, final = 0.0716131 5.54691e-06 Force max component initial, final = 0.05555 2.62612e-06 Final line search alpha, max atom move = 1 2.62612e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4784 | 3.4784 | 3.4784 | 0.0 | 96.33 Neigh | 0.024832 | 0.024832 | 0.024832 | 0.0 | 0.69 Comm | 0.027153 | 0.027153 | 0.027153 | 0.0 | 0.75 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.01 Other | | 0.07981 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 91518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91518 -13.506964 -13.506964 -4.001364 9.9998483 -11.271725 -10.732215 -13.506964 0 91600 -13.507046 -13.507046 -0.029369222 -0.12201269 -0.030841889 0.064746918 -13.507046 0 91700 -13.507046 -13.507046 0.0091133009 -0.043241238 -0.012260425 0.082841566 -13.507046 0 91800 -13.507046 -13.507046 0.00036576393 -0.0068705705 0.011072422 -0.0031045596 -13.507046 0 91900 -13.507046 -13.507046 0.0010723878 0.0027980661 -0.0064316643 0.0068507616 -13.507046 0 92000 -13.507046 -13.507046 -0.00088383119 -0.0011395671 -0.00040590609 -0.0011060203 -13.507046 0 92100 -13.507046 -13.507046 2.6951685e-05 6.292207e-05 1.9041162e-05 -1.1081768e-06 -13.507046 0 92200 -13.507046 -13.507046 -9.143679e-06 -2.6638508e-05 -3.0346325e-05 2.9553796e-05 -13.507046 0 92300 -13.507046 -13.507046 5.712752e-06 2.4972052e-06 9.7632882e-06 4.8777625e-06 -13.507046 0 92400 -13.507046 -13.507046 2.2798043e-06 1.0677328e-05 -6.3713952e-06 2.5334798e-06 -13.507046 0 92500 -13.507046 -13.507046 -8.2282417e-07 -7.990523e-07 2.4644873e-07 -1.9158689e-06 -13.507046 0 92585 -13.507046 -13.507046 2.9435159e-08 9.81935e-09 1.8068694e-08 6.0417434e-08 -13.507046 0 Loop time of 8.26763 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5069635505 -13.5070463774 -13.5070463774 Force two-norm initial, final = 0.0603781 2.31451e-10 Force max component initial, final = 0.0365043 1.95674e-10 Final line search alpha, max atom move = 0.5 9.78371e-11 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0137 | 8.0137 | 8.0137 | 0.0 | 96.93 Neigh | 0.01082 | 0.01082 | 0.01082 | 0.0 | 0.13 Comm | 0.059418 | 0.059418 | 0.059418 | 0.0 | 0.72 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.02 Other | | 0.1821 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 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 : 92585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92585 -13.506954 -13.506954 0.19960203 11.379858 -11.092682 0.31162995 -13.506954 0 92600 -13.506963 -13.506963 -0.02257513 -0.05879154 0.0080405967 -0.016974446 -13.506963 0 92700 -13.506963 -13.506963 -0.00098108482 -0.0021645717 0.0007815681 -0.0015602508 -13.506963 0 92800 -13.506963 -13.506963 -2.9681994e-05 -4.7552214e-05 -7.6640948e-06 -3.3829673e-05 -13.506963 0 92900 -13.506963 -13.506963 -3.7678942e-07 -5.8985073e-07 -8.3011311e-08 -4.5750622e-07 -13.506963 0 93000 -13.506963 -13.506963 3.2750091e-09 -2.4818333e-10 1.563207e-09 8.5100038e-09 -13.506963 0 93056 -13.506963 -13.506963 -6.7429053e-12 5.9573225e-11 5.9639531e-11 -1.3944147e-10 -13.506963 0 Loop time of 3.62286 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 = -13.5069537564 -13.506963286 -13.506963286 Force two-norm initial, final = 0.0514707 7.63324e-13 Force max component initial, final = 0.0368499 4.51537e-13 Final line search alpha, max atom move = 1 4.51537e-13 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5168 | 3.5168 | 3.5168 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025864 | 0.025864 | 0.025864 | 0.0 | 0.71 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.02 Other | | 0.07948 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93056 -13.50311 -13.50311 5.968642 11.823655 -9.9371486 16.01942 -13.50311 0 93100 -13.503259 -13.503259 -0.12224008 -0.068109681 -0.0085287846 -0.29008176 -13.503259 0 93200 -13.503265 -13.503265 -0.0068035853 -0.013265198 -0.0056212581 -0.0015243 -13.503265 0 93300 -13.503265 -13.503265 -0.0024681484 0.019140696 -0.030679266 0.0041341248 -13.503265 0 93400 -13.503265 -13.503265 0.00067306901 0.0039024294 -0.00067241807 -0.0012108043 -13.503265 0 93500 -13.503265 -13.503265 0.00028908995 0.00029294059 0.00010741914 0.00046691012 -13.503265 0 93600 -13.503265 -13.503265 1.7149446e-05 -6.1713043e-05 5.4165412e-06 0.00010774484 -13.503265 0 93624 -13.503265 -13.503265 -5.3316929e-06 0.00033591122 -0.00010562337 -0.00024628293 -13.503265 0 Loop time of 4.39538 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5031096947 -13.5032651237 -13.5032651237 Force two-norm initial, final = 0.0728917 1.399e-06 Force max component initial, final = 0.0518739 1.08773e-06 Final line search alpha, max atom move = 1 1.08773e-06 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2526 | 4.2526 | 4.2526 | 0.0 | 96.75 Neigh | 0.013306 | 0.013306 | 0.013306 | 0.0 | 0.30 Comm | 0.032266 | 0.032266 | 0.032266 | 0.0 | 0.73 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.01 Other | | 0.09648 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 93624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93624 -13.495419 -13.495419 11.87542 11.077859 -7.9447355 32.493136 -13.495419 0 93700 -13.496004 -13.496004 -0.064096282 -0.17888782 -0.041340289 0.027939261 -13.496004 0 93800 -13.496018 -13.496018 0.4359904 0.34911599 0.50857593 0.45027928 -13.496018 0 93900 -13.496018 -13.496018 0.09727118 0.028373781 0.15921671 0.10422305 -13.496018 0 94000 -13.496018 -13.496018 -0.011960507 -0.028434828 0.029522679 -0.036969371 -13.496018 0 94100 -13.496019 -13.496019 0.0084780196 0.0054890781 0.014062751 0.0058822295 -13.496019 0 94200 -13.496019 -13.496019 -0.0016266961 -0.0023128091 -0.0028803022 0.00031302298 -13.496019 0 94300 -13.496019 -13.496019 -0.0028310031 -0.0014487358 -0.034118351 0.027074077 -13.496019 0 94400 -13.496019 -13.496019 0.00097602623 0.00060459051 -0.00011910099 0.0024425892 -13.496019 0 94500 -13.496019 -13.496019 -3.7149292e-05 3.0913887e-06 -0.000132633 1.8093737e-05 -13.496019 0 94510 -13.496019 -13.496019 -1.9329587e-05 -9.9988123e-06 -2.8760119e-05 -1.9229829e-05 -13.496019 0 Loop time of 6.94261 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.495419394 -13.4960185633 -13.4960185633 Force two-norm initial, final = 0.116347 1.22808e-07 Force max component initial, final = 0.105237 9.31961e-08 Final line search alpha, max atom move = 1 9.31961e-08 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7034 | 6.7034 | 6.7034 | 0.0 | 96.55 Neigh | 0.037645 | 0.037645 | 0.037645 | 0.0 | 0.54 Comm | 0.050434 | 0.050434 | 0.050434 | 0.0 | 0.73 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.02 Other | | 0.1498 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 94510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94510 -13.485027 -13.485027 16.646261 8.9986623 -5.6841166 46.624237 -13.485027 0 94600 -13.486166 -13.486166 -0.19957116 -0.11400231 -0.34887523 -0.13583593 -13.486166 0 94700 -13.486172 -13.486172 -0.014184493 0.12780451 -0.051281086 -0.11907691 -13.486172 0 94800 -13.486172 -13.486172 -0.00013999545 -0.0003238023 -0.00062501818 0.00052883412 -13.486172 0 94898 -13.486172 -13.486172 0.00017356151 0.00016302419 0.00021148074 0.00014617961 -13.486172 0 Loop time of 3.04074 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4850274423 -13.4861717975 -13.4861717975 Force two-norm initial, final = 0.158239 1.38022e-06 Force max component initial, final = 0.151057 6.85566e-07 Final line search alpha, max atom move = 0.5 3.42783e-07 Iterations, force evaluations = 388 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9152 | 2.9152 | 2.9152 | 0.0 | 95.87 Neigh | 0.035708 | 0.035708 | 0.035708 | 0.0 | 1.17 Comm | 0.023323 | 0.023323 | 0.023323 | 0.0 | 0.77 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.01 Other | | 0.06597 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 94898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94898 -13.473492 -13.473492 19.456851 6.4469976 -3.6307434 55.554298 -13.473492 0 94900 -13.473581 -13.473581 -0.61972645 2.0275736 2.957091 -6.843844 -13.473581 0 95000 -13.475027 -13.475027 -0.24733982 0.15171365 0.36836423 -1.2620973 -13.475027 0 95100 -13.475031 -13.475031 0.010541327 0.1169824 -0.053906175 -0.031452246 -13.475031 0 95200 -13.475031 -13.475031 0.024121595 0.18433946 -0.15820931 0.046234633 -13.475031 0 95300 -13.475032 -13.475032 0.081004741 0.11954707 0.047308143 0.076159014 -13.475032 0 95400 -13.475032 -13.475032 -0.003862937 -0.0061320131 -0.0055411607 8.4362648e-05 -13.475032 0 95500 -13.475032 -13.475032 -0.00035954624 0.00054568356 -0.0011032337 -0.00052108857 -13.475032 0 95600 -13.475032 -13.475032 -5.9511082e-05 -9.4045145e-05 -2.6398743e-05 -5.8089358e-05 -13.475032 0 95700 -13.475032 -13.475032 -3.4347565e-05 -4.9406283e-05 -7.7689902e-05 2.405349e-05 -13.475032 0 95800 -13.475032 -13.475032 1.5357546e-06 1.9350075e-06 1.4895034e-06 1.182753e-06 -13.475032 0 95900 -13.475032 -13.475032 -7.8206317e-08 -8.9632129e-08 -3.9249672e-08 -1.0573715e-07 -13.475032 0 96000 -13.475032 -13.475032 -4.0562422e-08 1.1895006e-07 -3.1514352e-07 7.4506192e-08 -13.475032 0 96100 -13.475032 -13.475032 -1.4882496e-10 6.9154666e-10 -4.23596e-10 -7.1442555e-10 -13.475032 0 96200 -13.475032 -13.475032 4.6412283e-11 8.1174416e-11 7.4111797e-12 5.0651255e-11 -13.475032 0 96231 -13.475032 -13.475032 6.6702704e-12 2.378676e-10 -8.5268087e-12 -2.0932998e-10 -13.475032 0 Loop time of 10.3727 on 1 procs for 1333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4734915691 -13.4750324628 -13.4750324628 Force two-norm initial, final = 0.185521 1.05838e-12 Force max component initial, final = 0.180076 7.71563e-13 Final line search alpha, max atom move = 1 7.71563e-13 Iterations, force evaluations = 1333 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.029 | 10.029 | 10.029 | 0.0 | 96.69 Neigh | 0.041215 | 0.041215 | 0.041215 | 0.0 | 0.40 Comm | 0.074559 | 0.074559 | 0.074559 | 0.0 | 0.72 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.02 Other | | 0.2255 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 96231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96231 -13.462082 -13.462082 19.98069 3.6075791 -2.1435048 58.477996 -13.462082 0 96300 -13.463697 -13.463697 -0.11446441 0.057691324 -0.060854886 -0.34022966 -13.463697 0 96400 -13.463729 -13.463729 0.1697273 -0.01173586 0.2238532 0.29706455 -13.463729 0 96500 -13.46373 -13.46373 0.047583188 0.0012440671 0.19642472 -0.054919222 -13.46373 0 96600 -13.46373 -13.46373 0.00785257 0.0041249935 0.011630213 0.0078025037 -13.46373 0 96700 -13.46373 -13.46373 -0.0022011578 -0.0028905373 -0.0020219116 -0.0016910243 -13.46373 0 96800 -13.46373 -13.46373 8.972046e-05 0.00027059282 0.00010858979 -0.00011002123 -13.46373 0 96900 -13.46373 -13.46373 -9.1589535e-06 -1.5849048e-05 -1.4628376e-05 3.0005636e-06 -13.46373 0 96952 -13.46373 -13.46373 -3.2826167e-09 1.8712308e-07 2.2862836e-07 -4.2559929e-07 -13.46373 0 Loop time of 5.54353 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4620819001 -13.4637301253 -13.4637301253 Force two-norm initial, final = 0.194116 3.13826e-09 Force max component initial, final = 0.189665 1.38026e-09 Final line search alpha, max atom move = 0.5 6.90128e-10 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3404 | 5.3404 | 5.3404 | 0.0 | 96.34 Neigh | 0.038355 | 0.038355 | 0.038355 | 0.0 | 0.69 Comm | 0.04165 | 0.04165 | 0.04165 | 0.0 | 0.75 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.02 Other | | 0.1221 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96952 -13.451457 -13.451457 19.240468 1.5086357 -1.1007587 57.313528 -13.451457 0 97000 -13.45294 -13.45294 3.508881 -3.0830078 7.9305674 5.6790834 -13.45294 0 97100 -13.452999 -13.452999 0.0068177012 -0.22730519 -0.097532294 0.34529059 -13.452999 0 97200 -13.453002 -13.453002 0.11869352 -0.0023474113 0.33815766 0.020270315 -13.453002 0 97300 -13.453004 -13.453004 0.018039252 0.14026527 0.1808465 -0.26699402 -13.453004 0 97400 -13.453005 -13.453005 0.00013245369 0.0023015652 -0.0014082146 -0.00049598946 -13.453005 0 97500 -13.453005 -13.453005 -0.00059044906 -0.0015485502 -0.00015245531 -7.0341658e-05 -13.453005 0 97600 -13.453005 -13.453005 6.0387128e-05 0.00053545843 -0.00029122898 -6.3068064e-05 -13.453005 0 97658 -13.453005 -13.453005 -6.6964818e-07 -7.2055366e-07 -4.8495909e-07 -8.0343178e-07 -13.453005 0 Loop time of 5.53294 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4514568098 -13.4530051583 -13.4530051583 Force two-norm initial, final = 0.189856 9.73761e-08 Force max component initial, final = 0.186005 1.97593e-08 Final line search alpha, max atom move = 0.5 9.87966e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3274 | 5.3274 | 5.3274 | 0.0 | 96.29 Neigh | 0.041944 | 0.041944 | 0.041944 | 0.0 | 0.76 Comm | 0.041604 | 0.041604 | 0.041604 | 0.0 | 0.75 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.02 Other | | 0.1209 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 97658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97658 -13.441947 -13.441947 17.403818 -0.43640129 -0.4879745 53.13583 -13.441947 0 97700 -13.443187 -13.443187 -0.41616604 -1.1680238 -0.17308373 0.092609399 -13.443187 0 97800 -13.443276 -13.443276 -0.16143303 0.094198724 -0.32330332 -0.25519451 -13.443276 0 97900 -13.443277 -13.443277 0.037558086 0.074799569 -0.060721835 0.098596525 -13.443277 0 98000 -13.443278 -13.443278 -0.17996741 -0.20884696 -0.17569959 -0.15535568 -13.443278 0 98100 -13.443278 -13.443278 -0.00094328753 0.0030511334 -0.00048932705 -0.005391669 -13.443278 0 98200 -13.443278 -13.443278 0.032672653 0.037188513 0.051500783 0.0093286627 -13.443278 0 98300 -13.443278 -13.443278 0.00042757723 0.00041020249 0.00013491522 0.00073761398 -13.443278 0 98364 -13.443278 -13.443278 -1.7464874e-06 -8.771639e-07 -2.0622023e-06 -2.3000958e-06 -13.443278 0 Loop time of 5.50648 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4419475 -13.4432781578 -13.4432781578 Force two-norm initial, final = 0.175954 2.83395e-07 Force max component initial, final = 0.172555 5.77286e-08 Final line search alpha, max atom move = 0.5 2.88643e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3104 | 5.3104 | 5.3104 | 0.0 | 96.44 Neigh | 0.033595 | 0.033595 | 0.033595 | 0.0 | 0.61 Comm | 0.041 | 0.041 | 0.041 | 0.0 | 0.74 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.01 Other | | 0.1205 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 98364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98364 -13.433667 -13.433667 15.442283 -1.2807463 -0.16500382 47.772598 -13.433667 0 98400 -13.434677 -13.434677 -10.451905 -4.8493454 -14.270131 -12.236238 -13.434677 0 98500 -13.434732 -13.434732 0.20055962 0.1660703 0.052484914 0.38312366 -13.434732 0 98600 -13.434732 -13.434732 -0.036313814 -0.10470244 -0.035976058 0.031737052 -13.434732 0 98700 -13.434733 -13.434733 -0.0446391 0.012730773 -0.066958206 -0.079689868 -13.434733 0 98800 -13.434733 -13.434733 -0.051865635 -0.026706783 -0.0017405613 -0.12714956 -13.434733 0 98900 -13.434733 -13.434733 -0.00090556744 -0.00095957494 0.000342957 -0.0021000844 -13.434733 0 99000 -13.434733 -13.434733 -0.00032971726 -0.00020889006 -0.00029274661 -0.00048751511 -13.434733 0 99100 -13.434733 -13.434733 -0.00014430279 -0.0001532609 -0.00013534242 -0.00014430504 -13.434733 0 99200 -13.434733 -13.434733 2.0845655e-07 1.3348742e-07 3.1134005e-07 1.8054217e-07 -13.434733 0 99300 -13.434733 -13.434733 -1.0971499e-08 -5.306534e-09 -3.3660653e-08 6.0526897e-09 -13.434733 0 99400 -13.434733 -13.434733 2.1308398e-11 9.1787697e-11 -8.4931201e-12 -1.9369383e-11 -13.434733 0 99415 -13.434733 -13.434733 -6.1798289e-11 -3.5916083e-11 -3.5367422e-11 -1.1411136e-10 -13.434733 0 Loop time of 8.14357 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.433667217 -13.4347328622 -13.4347328622 Force two-norm initial, final = 0.158226 4.80124e-13 Force max component initial, final = 0.155232 3.70786e-13 Final line search alpha, max atom move = 1 3.70786e-13 Iterations, force evaluations = 1051 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8735 | 7.8735 | 7.8735 | 0.0 | 96.68 Neigh | 0.029544 | 0.029544 | 0.029544 | 0.0 | 0.36 Comm | 0.059579 | 0.059579 | 0.059579 | 0.0 | 0.73 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.1794 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 99415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99415 -13.426586 -13.426586 13.268462 -1.8423858 0.028104171 41.619667 -13.426586 0 99500 -13.427393 -13.427393 0.056470182 0.21808486 0.023351361 -0.072025676 -13.427393 0 99600 -13.427399 -13.427399 0.24004419 0.20749681 0.30183783 0.21079794 -13.427399 0 99700 -13.427399 -13.427399 -0.0011542521 -0.023302673 -0.013393839 0.033233756 -13.427399 0 99800 -13.427399 -13.427399 -0.00033718908 0.0014360924 -0.0011500915 -0.0012975681 -13.427399 0 99900 -13.427399 -13.427399 0.0042110367 -0.0012576445 0.0056164151 0.0082743395 -13.427399 0 100000 -13.427399 -13.427399 1.509535e-05 0.00039372212 0.00017250549 -0.00052094156 -13.427399 0 100033 -13.427399 -13.427399 0.00012501906 -0.00012580076 0.00018152653 0.0003193314 -13.427399 0 Loop time of 4.81249 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 = -13.4265862676 -13.4273988311 -13.4273988311 Force two-norm initial, final = 0.137935 1.36625e-06 Force max component initial, final = 0.135313 1.0382e-06 Final line search alpha, max atom move = 1 1.0382e-06 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6353 | 4.6353 | 4.6353 | 0.0 | 96.32 Neigh | 0.034325 | 0.034325 | 0.034325 | 0.0 | 0.71 Comm | 0.036288 | 0.036288 | 0.036288 | 0.0 | 0.75 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.02 Other | | 0.1056 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 100033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100033 -13.420655 -13.420655 11.15382 -2.0384357 0.21548984 35.284405 -13.420655 0 100100 -13.42123 -13.42123 0.71457171 1.0467915 0.34017903 0.75674464 -13.42123 0 100200 -13.42124 -13.42124 0.0070157807 -0.059666552 -0.011399047 0.092112941 -13.42124 0 100300 -13.421242 -13.421242 0.12419391 -0.10975979 0.1153288 0.36701274 -13.421242 0 100400 -13.421244 -13.421244 -0.0087705478 0.027154982 -0.012740012 -0.040726613 -13.421244 0 100500 -13.421244 -13.421244 -0.073009239 -0.052821769 -0.091373652 -0.074832295 -13.421244 0 100600 -13.421244 -13.421244 -0.0090238389 -0.0044787848 -0.032212713 0.0096199809 -13.421244 0 100700 -13.421244 -13.421244 0.0036020821 -0.0039913537 0.0051625202 0.0096350799 -13.421244 0 100800 -13.421244 -13.421244 3.1581018e-05 -0.00050275253 0.00062488171 -2.7386121e-05 -13.421244 0 100847 -13.421244 -13.421244 -3.0879567e-05 -0.00013102 2.783465e-05 1.0546648e-05 -13.421244 0 Loop time of 6.3387 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4206553755 -13.4212443489 -13.4212443489 Force two-norm initial, final = 0.117024 5.60739e-07 Force max component initial, final = 0.114773 4.26385e-07 Final line search alpha, max atom move = 0.5 2.13193e-07 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1207 | 6.1207 | 6.1207 | 0.0 | 96.56 Neigh | 0.03136 | 0.03136 | 0.03136 | 0.0 | 0.49 Comm | 0.046417 | 0.046417 | 0.046417 | 0.0 | 0.73 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.01 Other | | 0.1391 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 100847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100847 -13.415812 -13.415812 9.0546095 -1.9650764 0.13492708 28.993978 -13.415812 0 100900 -13.416183 -13.416183 -1.1111554 -0.50347908 -1.0544558 -1.7755313 -13.416183 0 101000 -13.416197 -13.416197 -0.29724491 -0.77194793 -0.16624792 0.046461107 -13.416197 0 101100 -13.416214 -13.416214 -0.007782823 -0.038643242 0.0070127466 0.0082820268 -13.416214 0 101200 -13.416215 -13.416215 0.0082102658 -0.065325382 -0.02844799 0.11840417 -13.416215 0 101300 -13.416215 -13.416215 4.0241311e-05 -0.00098188877 0.00082490221 0.00027771049 -13.416215 0 101400 -13.416215 -13.416215 -0.0031378361 -0.0055101634 -0.0028948828 -0.0010084621 -13.416215 0 101408 -13.416215 -13.416215 0.00023118738 -5.8603809e-06 0.00089277642 -0.00019335389 -13.416215 0 Loop time of 4.37036 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 = -13.4158124268 -13.416214627 -13.416214627 Force two-norm initial, final = 0.096225 4.20168e-06 Force max component initial, final = 0.0943522 2.90621e-06 Final line search alpha, max atom move = 1 2.90621e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2208 | 4.2208 | 4.2208 | 0.0 | 96.58 Neigh | 0.021286 | 0.021286 | 0.021286 | 0.0 | 0.49 Comm | 0.031871 | 0.031871 | 0.031871 | 0.0 | 0.73 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.02 Other | | 0.09552 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 101408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101408 -13.411999 -13.411999 6.9919226 -1.9246862 0.064573294 22.835881 -13.411999 0 101500 -13.412242 -13.412242 0.58183384 0.3678766 0.99277387 0.38485104 -13.412242 0 101600 -13.412249 -13.412249 -0.23822049 0.11648001 -0.61748639 -0.21365509 -13.412249 0 101700 -13.412251 -13.412251 -0.0083273521 -0.14680979 0.2252685 -0.10344076 -13.412251 0 101800 -13.412252 -13.412252 0.071405277 0.46635613 -0.12051852 -0.13162177 -13.412252 0 101900 -13.412253 -13.412253 0.0033875444 0.0083339653 0.00072380239 0.0011048655 -13.412253 0 102000 -13.412253 -13.412253 0.0016062719 0.00090681178 0.0023260458 0.001585958 -13.412253 0 102100 -13.412253 -13.412253 0.00041490949 0.00060551194 -0.00050928943 0.001148506 -13.412253 0 102200 -13.412253 -13.412253 1.9635167e-06 2.1527956e-05 1.5495686e-05 -3.1133091e-05 -13.412253 0 102286 -13.412253 -13.412253 2.8943941e-06 4.2370414e-06 4.639807e-06 -1.9366615e-07 -13.412253 0 Loop time of 6.61765 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 = -13.4119992194 -13.4122526078 -13.4122526078 Force two-norm initial, final = 0.0758873 2.13666e-08 Force max component initial, final = 0.0743395 1.51083e-08 Final line search alpha, max atom move = 1 1.51083e-08 Iterations, force evaluations = 878 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4108 | 6.4108 | 6.4108 | 0.0 | 96.87 Neigh | 0.014443 | 0.014443 | 0.014443 | 0.0 | 0.22 Comm | 0.047419 | 0.047419 | 0.047419 | 0.0 | 0.72 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.01 Other | | 0.1438 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 102286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102286 -13.409161 -13.409161 5.2130478 -1.4586013 0.11830015 16.979444 -13.409161 0 102300 -13.409275 -13.409275 -1.8650057 -2.4995818 2.1039518 -5.1993871 -13.409275 0 102400 -13.409297 -13.409297 -0.011130327 0.30479507 0.069523264 -0.40770931 -13.409297 0 102500 -13.409301 -13.409301 -0.17427632 -0.2985176 0.2056237 -0.42993506 -13.409301 0 102600 -13.409302 -13.409302 -0.11680372 -0.28366765 -0.059004678 -0.007738827 -13.409302 0 102700 -13.409303 -13.409303 -0.01530865 -0.0088642643 -0.039712295 0.0026506102 -13.409303 0 102800 -13.409303 -13.409303 0.0053843504 0.012274914 0.02189935 -0.018021212 -13.409303 0 102900 -13.409303 -13.409303 0.00083359295 -0.01337727 -0.00073172578 0.016609775 -13.409303 0 103000 -13.409303 -13.409303 0.00020232707 0.00025777653 3.230209e-05 0.00031690258 -13.409303 0 103100 -13.409303 -13.409303 0.00059782533 0.0016067024 0.0016747693 -0.0014879957 -13.409303 0 103200 -13.409303 -13.409303 1.755796e-05 7.9946981e-05 3.5952902e-05 -6.3226003e-05 -13.409303 0 103300 -13.409303 -13.409303 1.4244949e-05 2.5118392e-05 1.6326406e-05 1.2900507e-06 -13.409303 0 103341 -13.409303 -13.409303 4.5454223e-07 8.4806547e-07 6.921795e-07 -1.7661828e-07 -13.409303 0 Loop time of 8.1587 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4091607308 -13.4093030333 -13.4093030333 Force two-norm initial, final = 0.056438 1.02551e-08 Force max component initial, final = 0.0552905 2.76224e-09 Final line search alpha, max atom move = 0.5 1.38112e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9004 | 7.9004 | 7.9004 | 0.0 | 96.83 Neigh | 0.018133 | 0.018133 | 0.018133 | 0.0 | 0.22 Comm | 0.059068 | 0.059068 | 0.059068 | 0.0 | 0.72 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.01 Other | | 0.1796 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 19 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 : 103341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103341 -13.407256 -13.407256 3.6351686 -0.84658371 0.2505534 11.501536 -13.407256 0 103400 -13.40732 -13.40732 0.047269493 0.11180512 -0.015703762 0.045707124 -13.40732 0 103500 -13.407322 -13.407322 -0.027034692 -0.062061004 -0.0052238113 -0.013819261 -13.407322 0 103600 -13.407322 -13.407322 -0.015791853 -0.030482433 -0.016217989 -0.00067513695 -13.407322 0 103700 -13.407322 -13.407322 -0.040119568 -0.086971865 -0.0016434792 -0.031743359 -13.407322 0 103800 -13.407322 -13.407322 4.3816136e-05 0.0030297938 0.0027462814 -0.0056446268 -13.407322 0 103900 -13.407322 -13.407322 0.00081478903 0.0006889736 0.0019423429 -0.00018694942 -13.407322 0 104000 -13.407322 -13.407322 0.00026922088 8.8921288e-05 0.00029601927 0.00042272207 -13.407322 0 104045 -13.407322 -13.407322 -2.859105e-05 -7.70097e-06 -7.327481e-06 -7.0744698e-05 -13.407322 0 Loop time of 5.4434 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4072564531 -13.4073217746 -13.4073217746 Force two-norm initial, final = 0.0381911 4.24215e-07 Force max component initial, final = 0.037461 2.3042e-07 Final line search alpha, max atom move = 0.5 1.1521e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.273 | 5.273 | 5.273 | 0.0 | 96.87 Neigh | 0.009074 | 0.009074 | 0.009074 | 0.0 | 0.17 Comm | 0.040218 | 0.040218 | 0.040218 | 0.0 | 0.74 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.01 Other | | 0.1202 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 104045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104045 -13.406262 -13.406262 1.820027 -0.45548278 0.04337359 5.87219 -13.406262 0 104100 -13.406279 -13.406279 0.082704319 0.078245202 0.089066027 0.080801729 -13.406279 0 104200 -13.406279 -13.406279 0.061812458 0.14199092 0.036770953 0.0066755021 -13.406279 0 104300 -13.40628 -13.40628 0.015985553 0.033473233 0.051478542 -0.036995118 -13.40628 0 104400 -13.40628 -13.40628 0.014595514 0.0098114081 0.014315013 0.01966012 -13.40628 0 104500 -13.40628 -13.40628 0.00055025158 0.00015353398 -0.0010674786 0.0025646993 -13.40628 0 104600 -13.40628 -13.40628 6.4566793e-06 -1.6061387e-06 5.6114029e-05 -3.5137853e-05 -13.40628 0 104670 -13.40628 -13.40628 1.0850837e-05 -1.3556872e-05 5.3225656e-05 -7.1162711e-06 -13.40628 0 Loop time of 4.76237 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4062619598 -13.4062798036 -13.4062798036 Force two-norm initial, final = 0.0195132 1.81007e-07 Force max component initial, final = 0.0191289 1.73398e-07 Final line search alpha, max atom move = 1 1.73398e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6156 | 4.6156 | 4.6156 | 0.0 | 96.92 Neigh | 0.0062861 | 0.0062861 | 0.0062861 | 0.0 | 0.13 Comm | 0.034385 | 0.034385 | 0.034385 | 0.0 | 0.72 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.02 Other | | 0.1052 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 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 : 104670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104670 -13.40616 -13.40616 0.1728483 -0.12808136 -0.026442161 0.67306844 -13.40616 0 104700 -13.406161 -13.406161 0.00062950684 -0.0032738028 -0.001752604 0.0069149273 -13.406161 0 104800 -13.406161 -13.406161 0.0001815884 -0.00051554838 0.00022467885 0.00083563472 -13.406161 0 104900 -13.406161 -13.406161 0.00040094809 0.00041476942 0.00026041894 0.00052765592 -13.406161 0 105000 -13.406161 -13.406161 2.6308391e-06 1.4352917e-05 -4.44362e-06 -2.0167799e-06 -13.406161 0 105025 -13.406161 -13.406161 -1.4319988e-10 -1.8679959e-09 2.4625377e-09 -1.0241414e-09 -13.406161 0 Loop time of 2.68424 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4061604947 -13.4061607299 -13.4061607299 Force two-norm initial, final = 0.0022698 2.51461e-09 Force max component initial, final = 0.00219273 4.27886e-10 Final line search alpha, max atom move = 0.5 2.13943e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6045 | 2.6045 | 2.6045 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 0.72 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.02 Other | | 0.05982 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105025 -13.40695 -13.40695 -1.4290474 0.42307868 -0.19278377 -4.5174372 -13.40695 0 105100 -13.40696 -13.40696 0.091969609 0.10308736 0.09017572 0.082645742 -13.40696 0 105200 -13.40696 -13.40696 0.018092301 0.024620855 0.0059501791 0.023705868 -13.40696 0 105300 -13.40696 -13.40696 0.021109645 0.0025195013 0.015712814 0.045096619 -13.40696 0 105400 -13.40696 -13.40696 -0.009373627 -0.017630648 -0.00631857 -0.0041716627 -13.40696 0 105500 -13.40696 -13.40696 -0.0045641935 -0.0061183122 -0.0002088865 -0.0073653818 -13.40696 0 105600 -13.40696 -13.40696 -0.00033703925 -0.00067302303 0.0018905641 -0.0022286588 -13.40696 0 105700 -13.40696 -13.40696 0.00048008221 0.00075023945 0.00092912915 -0.00023912197 -13.40696 0 105737 -13.40696 -13.40696 -1.1464563e-05 -1.3969189e-05 -1.1959282e-05 -8.4652176e-06 -13.40696 0 Loop time of 5.52077 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4069497219 -13.406960253 -13.406960253 Force two-norm initial, final = 0.0150307 3.24039e-07 Force max component initial, final = 0.0147171 6.38129e-08 Final line search alpha, max atom move = 0.5 3.19064e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3564 | 5.3564 | 5.3564 | 0.0 | 97.02 Neigh | 0.0019503 | 0.0019503 | 0.0019503 | 0.0 | 0.04 Comm | 0.0396 | 0.0396 | 0.0396 | 0.0 | 0.72 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.01 Other | | 0.1218 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 105737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105737 -13.408639 -13.408639 -2.7920269 0.90787798 -0.018102689 -9.265856 -13.408639 0 105800 -13.408685 -13.408685 -0.72456825 -0.45713914 -0.97376876 -0.74279686 -13.408685 0 105900 -13.408686 -13.408686 -0.0071797136 -0.0075217105 -0.009316487 -0.0047009434 -13.408686 0 106000 -13.408686 -13.408686 4.6303916e-05 0.00019579076 0.0002215133 -0.00027839231 -13.408686 0 106100 -13.408686 -13.408686 -4.7002954e-06 1.2313426e-05 -1.8375307e-05 -8.0390054e-06 -13.408686 0 106138 -13.408686 -13.408686 1.5468193e-05 -4.7827009e-05 3.5282565e-05 5.8949025e-05 -13.408686 0 Loop time of 3.02263 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4086385021 -13.4086856083 -13.4086856083 Force two-norm initial, final = 0.0308469 3.0563e-07 Force max component initial, final = 0.0301847 1.92034e-07 Final line search alpha, max atom move = 1 1.92034e-07 Iterations, force evaluations = 401 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9267 | 2.9267 | 2.9267 | 0.0 | 96.83 Neigh | 0.0069821 | 0.0069821 | 0.0069821 | 0.0 | 0.23 Comm | 0.022044 | 0.022044 | 0.022044 | 0.0 | 0.73 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.02 Other | | 0.06638 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 106138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106138 -13.411254 -13.411254 -4.5980241 0.8791951 -0.26827549 -14.404992 -13.411254 0 106200 -13.411362 -13.411362 0.18965601 0.28335135 0.26932227 0.016294421 -13.411362 0 106300 -13.411366 -13.411366 -0.0029376353 -0.22908439 -0.075674216 0.2959457 -13.411366 0 106400 -13.411367 -13.411367 -0.051802983 -0.11390355 -0.090069607 0.048564211 -13.411367 0 106500 -13.411367 -13.411367 -0.018359458 -0.062171966 0.030786348 -0.023692756 -13.411367 0 106600 -13.411367 -13.411367 -0.0012502224 -0.0044649123 0.00034539902 0.00036884599 -13.411367 0 106700 -13.411367 -13.411367 -0.0012781818 -0.0014975851 0.0036451305 -0.0059820909 -13.411367 0 106800 -13.411367 -13.411367 -4.8890994e-05 0.00026115024 -6.9729114e-05 -0.00033809411 -13.411367 0 106848 -13.411367 -13.411367 -1.5210865e-07 -1.8197727e-06 -2.290446e-06 3.6538928e-06 -13.411367 0 Loop time of 5.45422 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4112536089 -13.4113669617 -13.4113669617 Force two-norm initial, final = 0.0477997 2.45431e-07 Force max component initial, final = 0.0469201 6.19423e-08 Final line search alpha, max atom move = 0.5 3.09711e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2787 | 5.2787 | 5.2787 | 0.0 | 96.78 Neigh | 0.015324 | 0.015324 | 0.015324 | 0.0 | 0.28 Comm | 0.039334 | 0.039334 | 0.039334 | 0.0 | 0.72 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.02 Other | | 0.1198 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 106848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106848 -13.414844 -13.414844 -5.887039 1.5406422 -0.066951378 -19.134808 -13.414844 0 106900 -13.415039 -13.415039 0.28565897 0.32139941 0.43196892 0.10360859 -13.415039 0 107000 -13.415044 -13.415044 0.0054659566 0.036390447 -0.24515218 0.22515961 -13.415044 0 107100 -13.415045 -13.415045 0.03341076 0.053550833 -0.14315394 0.18983539 -13.415045 0 107200 -13.415047 -13.415047 0.039935708 0.55375836 -0.19721708 -0.23673416 -13.415047 0 107300 -13.415049 -13.415049 -0.016457572 -0.016898159 -0.03956631 0.0070917536 -13.415049 0 107400 -13.415049 -13.415049 0.00091716601 -0.0021705408 0.00037925571 0.0045427831 -13.415049 0 107500 -13.415049 -13.415049 0.0011225121 0.0011752312 0.0017059673 0.00048633768 -13.415049 0 107600 -13.415049 -13.415049 -4.2396299e-05 -7.1039996e-05 0.00020910219 -0.00026525109 -13.415049 0 107700 -13.415049 -13.415049 -6.9174688e-06 -5.8588297e-06 -8.5401585e-06 -6.3534181e-06 -13.415049 0 107769 -13.415049 -13.415049 6.1071079e-09 9.1958451e-09 6.7171027e-09 2.4083759e-09 -13.415049 0 Loop time of 7.12649 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4148439408 -13.4150492453 -13.4150492453 Force two-norm initial, final = 0.0635749 3.90372e-11 Force max component initial, final = 0.0623131 2.99377e-11 Final line search alpha, max atom move = 1 2.99377e-11 Iterations, force evaluations = 921 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9056 | 6.9056 | 6.9056 | 0.0 | 96.90 Neigh | 0.013547 | 0.013547 | 0.013547 | 0.0 | 0.19 Comm | 0.050668 | 0.050668 | 0.050668 | 0.0 | 0.71 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.01 Other | | 0.1554 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 13 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 : 107769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107769 -13.419452 -13.419452 -7.49678 1.6060171 -0.12725343 -23.969104 -13.419452 0 107800 -13.419758 -13.419758 -1.1691542 -1.9190172 0.86513653 -2.4535819 -13.419758 0 107900 -13.41978 -13.41978 -0.10990746 -0.065740808 -0.095426611 -0.16855497 -13.41978 0 108000 -13.41978 -13.41978 -0.032313607 -0.012448403 -0.039764929 -0.04472749 -13.41978 0 108100 -13.41978 -13.41978 -0.027484395 -0.015228334 -0.018386052 -0.0488388 -13.41978 0 108200 -13.41978 -13.41978 -0.0010396796 -0.003052311 0.0026643081 -0.002731036 -13.41978 0 108300 -13.41978 -13.41978 0.002655296 0.0016663346 0.0071311564 -0.00083160305 -13.41978 0 108400 -13.41978 -13.41978 -0.00063019871 -0.0014551324 0.0005051355 -0.00094059926 -13.41978 0 108500 -13.41978 -13.41978 2.5020202e-05 2.1792715e-06 1.0742989e-05 6.2138344e-05 -13.41978 0 108600 -13.41978 -13.41978 -1.911119e-07 6.1655598e-06 1.5560581e-05 -2.2299476e-05 -13.41978 0 108700 -13.41978 -13.41978 -1.8167656e-07 -2.9919887e-07 -2.4507557e-07 -7.5524067e-10 -13.41978 0 108767 -13.41978 -13.41978 -7.4573606e-09 -1.1251943e-08 -1.095642e-08 -1.637182e-10 -13.41978 0 Loop time of 7.6642 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4194519885 -13.4197804201 -13.4197804201 Force two-norm initial, final = 0.0795521 5.13391e-11 Force max component initial, final = 0.078035 3.66187e-11 Final line search alpha, max atom move = 1 3.66187e-11 Iterations, force evaluations = 998 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4031 | 7.4031 | 7.4031 | 0.0 | 96.59 Neigh | 0.034292 | 0.034292 | 0.034292 | 0.0 | 0.45 Comm | 0.056964 | 0.056964 | 0.056964 | 0.0 | 0.74 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.02 Other | | 0.1685 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 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 : 108767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108767 -13.425143 -13.425143 -9.0530129 1.7440586 -0.22119516 -28.681902 -13.425143 0 108800 -13.425579 -13.425579 -1.6172098 -2.8851716 -0.51312196 -1.4533358 -13.425579 0 108900 -13.425624 -13.425624 -0.02086477 -0.51287786 -0.00091624774 0.4511998 -13.425624 0 109000 -13.425624 -13.425624 -0.0019958701 0.053911754 -0.0079511589 -0.051948206 -13.425624 0 109100 -13.425624 -13.425624 0.0089894636 0.0010257355 0.0085853946 0.017357261 -13.425624 0 109200 -13.425624 -13.425624 0.0021434064 0.00079067452 0.0011658561 0.0044736886 -13.425624 0 109300 -13.425624 -13.425624 0.00071176281 0.0013654765 0.0016619896 -0.0008921777 -13.425624 0 109400 -13.425624 -13.425624 -0.0010006986 0.0003259994 -3.2591491e-05 -0.0032955038 -13.425624 0 109500 -13.425624 -13.425624 0.00038656313 0.00028731322 0.000279266 0.00059311018 -13.425624 0 109560 -13.425624 -13.425624 8.3213246e-05 0.00014090781 -0.00025885842 0.00036759035 -13.425624 0 Loop time of 6.14569 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 = -13.4251432504 -13.4256242419 -13.4256242419 Force two-norm initial, final = 0.0951529 1.55924e-06 Force max component initial, final = 0.0933461 1.19633e-06 Final line search alpha, max atom move = 1 1.19633e-06 Iterations, force evaluations = 793 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9321 | 5.9321 | 5.9321 | 0.0 | 96.52 Neigh | 0.031983 | 0.031983 | 0.031983 | 0.0 | 0.52 Comm | 0.04572 | 0.04572 | 0.04572 | 0.0 | 0.74 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.02 Other | | 0.1347 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 109560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109560 -13.431975 -13.431975 -10.611542 1.5081302 -0.083491175 -33.259264 -13.431975 0 109600 -13.432575 -13.432575 -0.78788692 -1.6054547 0.18589624 -0.94410225 -13.432575 0 109700 -13.432633 -13.432633 0.12956556 0.11611079 0.50347562 -0.23088972 -13.432633 0 109800 -13.432635 -13.432635 -0.1178849 0.0090611843 -0.19614987 -0.16656602 -13.432635 0 109900 -13.432636 -13.432636 0.037469139 0.0028598359 0.0038820614 0.10566552 -13.432636 0 110000 -13.432636 -13.432636 0.010509982 -0.0036979465 -0.0042027642 0.039430658 -13.432636 0 110100 -13.432637 -13.432637 0.0013429791 -0.0037556659 0.0022907437 0.0054938597 -13.432637 0 110200 -13.432637 -13.432637 0.00023833256 -0.0032769987 0.0027607804 0.0012312159 -13.432637 0 110300 -13.432637 -13.432637 0.00088620448 0.00024579618 0.00041777395 0.0019950433 -13.432637 0 110400 -13.432637 -13.432637 0.00080046512 0.00023114035 -6.0573541e-05 0.0022308286 -13.432637 0 110500 -13.432637 -13.432637 0.0012981145 0.0007733219 0.0010120626 0.002108959 -13.432637 0 110600 -13.432637 -13.432637 0.00067612752 0.00057199624 0.00049667606 0.00095971025 -13.432637 0 110700 -13.432637 -13.432637 -3.0646653e-05 9.4255265e-05 -0.00010708811 -7.910712e-05 -13.432637 0 110800 -13.432637 -13.432637 3.6918783e-07 5.1333927e-07 1.9662313e-07 3.9760109e-07 -13.432637 0 110900 -13.432637 -13.432637 -3.3081205e-08 -5.0129408e-08 -1.7600529e-08 -3.1513676e-08 -13.432637 0 111000 -13.432637 -13.432637 2.310371e-10 3.8980549e-11 3.5862322e-10 2.9550752e-10 -13.432637 0 Loop time of 11.1676 on 1 procs for 1440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4319746965 -13.4326365206 -13.4326365206 Force two-norm initial, final = 0.110241 1.53451e-12 Force max component initial, final = 0.108199 1.16617e-12 Final line search alpha, max atom move = 1 1.16617e-12 Iterations, force evaluations = 1440 2877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.788 | 10.788 | 10.788 | 0.0 | 96.60 Neigh | 0.048385 | 0.048385 | 0.048385 | 0.0 | 0.43 Comm | 0.082936 | 0.082936 | 0.082936 | 0.0 | 0.74 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.01 Other | | 0.2461 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48079 ave 48079 max 48079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48079 Ave neighs/atom = 414.474 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111000 -13.439985 -13.439985 -12.138861 1.1161331 0.040390021 -37.573106 -13.439985 0 111100 -13.440828 -13.440828 0.922469 2.8312721 -0.43395099 0.37008585 -13.440828 0 111200 -13.440846 -13.440846 -0.70604271 -1.0338604 -0.74294867 -0.34131904 -13.440846 0 111300 -13.44085 -13.44085 -0.0057217088 -0.037942107 -0.057137519 0.077914499 -13.44085 0 111400 -13.44085 -13.44085 -0.0053716654 -0.018451014 0.01889195 -0.016555933 -13.44085 0 111500 -13.44085 -13.44085 0.0015311272 0.0033882233 -0.00025627729 0.0014614355 -13.44085 0 111600 -13.44085 -13.44085 -0.00076060788 -0.0048227059 -0.00040670322 0.0029475854 -13.44085 0 111700 -13.44085 -13.44085 -0.0010232959 -0.0024718511 0.0022290505 -0.0028270871 -13.44085 0 111800 -13.44085 -13.44085 0.00075947497 0.00023775504 0.0008899736 0.0011506963 -13.44085 0 111847 -13.44085 -13.44085 8.1614638e-06 3.6449577e-05 8.455001e-06 -2.0420187e-05 -13.44085 0 Loop time of 6.62501 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 = -13.4399849712 -13.4408502455 -13.4408502455 Force two-norm initial, final = 0.124463 1.47634e-07 Force max component initial, final = 0.122174 1.18448e-07 Final line search alpha, max atom move = 1 1.18448e-07 Iterations, force evaluations = 847 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3752 | 6.3752 | 6.3752 | 0.0 | 96.23 Neigh | 0.052702 | 0.052702 | 0.052702 | 0.0 | 0.80 Comm | 0.050617 | 0.050617 | 0.050617 | 0.0 | 0.76 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.01 Other | | 0.1453 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 111847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111847 -13.449169 -13.449169 -13.566961 0.41595867 0.27444299 -41.391284 -13.449169 0 111900 -13.450173 -13.450173 -1.4106355 -0.8641402 -3.2994475 -0.068318837 -13.450173 0 112000 -13.450247 -13.450247 0.20902281 0.17174543 0.37581903 0.079503986 -13.450247 0 112100 -13.450248 -13.450248 0.070215871 0.0033189477 0.038447465 0.1688812 -13.450248 0 112200 -13.450248 -13.450248 0.0072299211 -0.083908062 0.0700513 0.035546525 -13.450248 0 112300 -13.450248 -13.450248 -0.00017143548 -0.0001990215 -0.00081953481 0.00050424986 -13.450248 0 112344 -13.450248 -13.450248 -0.00027881326 -0.00033880448 -0.00098904896 0.00049141366 -13.450248 0 Loop time of 3.86829 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 = -13.4491687071 -13.4502481521 -13.4502481521 Force two-norm initial, final = 0.137056 4.1937e-06 Force max component initial, final = 0.134517 3.21259e-06 Final line search alpha, max atom move = 1 3.21259e-06 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6956 | 3.6956 | 3.6956 | 0.0 | 95.54 Neigh | 0.056736 | 0.056736 | 0.056736 | 0.0 | 1.47 Comm | 0.031094 | 0.031094 | 0.031094 | 0.0 | 0.80 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.01 Other | | 0.08413 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 112344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112344 -13.459438 -13.459438 -14.847698 -0.76996956 0.62184263 -44.394967 -13.459438 0 112400 -13.460662 -13.460662 -0.22157415 -0.096909392 -0.096738683 -0.47107439 -13.460662 0 112500 -13.460697 -13.460697 -0.10552779 0.31453664 -0.72362112 0.092501097 -13.460697 0 112600 -13.460699 -13.460699 0.083810807 0.53354994 0.054178046 -0.33629557 -13.460699 0 112700 -13.460703 -13.460703 0.072719253 1.1951479 0.084477158 -1.0614673 -13.460703 0 112800 -13.460706 -13.460706 0.0035648221 -0.0097482718 0.01773946 0.0027032779 -13.460706 0 112900 -13.460706 -13.460706 0.0043987411 0.011285108 -0.010406463 0.012317579 -13.460706 0 113000 -13.460706 -13.460706 -0.0067588989 -0.021705317 0.0011270013 0.00030161839 -13.460706 0 113100 -13.460706 -13.460706 -0.00087967331 -0.001382386 -0.00057971206 -0.00067692187 -13.460706 0 113200 -13.460706 -13.460706 -8.445785e-05 -0.00024989052 0.00011262588 -0.00011610891 -13.460706 0 113300 -13.460706 -13.460706 0.00010823821 0.00012724243 0.00010371388 9.3758315e-05 -13.460706 0 113400 -13.460706 -13.460706 -1.8287794e-09 2.3556015e-08 -1.1821851e-08 -1.7220503e-08 -13.460706 0 113424 -13.460706 -13.460706 -2.38779e-07 -3.2423461e-07 -2.9636e-07 -9.5742386e-08 -13.460706 0 Loop time of 8.34832 on 1 procs for 1080 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4594377073 -13.4607060431 -13.4607060431 Force two-norm initial, final = 0.14702 3.83794e-09 Force max component initial, final = 0.144193 1.05232e-09 Final line search alpha, max atom move = 0.5 5.26162e-10 Iterations, force evaluations = 1080 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.056 | 8.056 | 8.056 | 0.0 | 96.50 Neigh | 0.045288 | 0.045288 | 0.045288 | 0.0 | 0.54 Comm | 0.062411 | 0.062411 | 0.062411 | 0.0 | 0.75 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.01 Other | | 0.1831 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 113424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113424 -13.470497 -13.470497 -15.493399 -2.2837882 1.4572959 -45.653704 -13.470497 0 113500 -13.471842 -13.471842 0.55713068 0.61140141 0.53522119 0.52476944 -13.471842 0 113600 -13.471873 -13.471873 -0.054234608 -0.21952714 -0.072038715 0.12886203 -13.471873 0 113700 -13.471876 -13.471876 -0.088339921 0.094607447 -0.24827278 -0.11135443 -13.471876 0 113800 -13.471877 -13.471877 0.060775653 -0.021023872 0.052532723 0.15081811 -13.471877 0 113900 -13.471877 -13.471877 0.0036225921 0.0010903977 0.010978875 -0.0012014967 -13.471877 0 114000 -13.471877 -13.471877 -0.0010085993 -0.0013982 -0.0017136567 8.6058657e-05 -13.471877 0 114061 -13.471877 -13.471877 5.7653063e-06 2.2861582e-06 2.4293083e-05 -9.2833221e-06 -13.471877 0 Loop time of 4.93397 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 = -13.4704967114 -13.4718767041 -13.4718767041 Force two-norm initial, final = 0.151429 1.60104e-07 Force max component initial, final = 0.148188 7.88071e-08 Final line search alpha, max atom move = 1 7.88071e-08 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7238 | 4.7238 | 4.7238 | 0.0 | 95.74 Neigh | 0.064339 | 0.064339 | 0.064339 | 0.0 | 1.30 Comm | 0.038541 | 0.038541 | 0.038541 | 0.0 | 0.78 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.01 Other | | 0.1064 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 114061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114061 -13.481766 -13.481766 -15.477338 -4.1781099 2.4538868 -44.707791 -13.481766 0 114100 -13.482995 -13.482995 -0.06319563 1.2347845 2.9390976 -4.363469 -13.482995 0 114200 -13.483099 -13.483099 0.73844424 0.072239933 0.066076231 2.0770166 -13.483099 0 114300 -13.483108 -13.483108 -0.070228395 -0.25957092 0.011525885 0.037359847 -13.483108 0 114400 -13.483109 -13.483109 0.2379532 0.28191662 -0.12383225 0.55577523 -13.483109 0 114500 -13.48311 -13.48311 -0.0097445948 -0.046675122 0.024287752 -0.0068464143 -13.48311 0 114600 -13.48311 -13.48311 -0.011255504 -0.044384298 0.039585926 -0.028968141 -13.48311 0 114700 -13.48311 -13.48311 0.015549469 0.055174319 0.0020031091 -0.010529023 -13.48311 0 114800 -13.48311 -13.48311 -0.0018825805 1.6474849e-05 -0.0058310269 0.00016681044 -13.48311 0 114900 -13.48311 -13.48311 -0.0012182094 -0.0022339148 0.0010544615 -0.002475175 -13.48311 0 115000 -13.48311 -13.48311 -0.0014413224 -0.00082969842 -0.0029712181 -0.00052305063 -13.48311 0 115100 -13.48311 -13.48311 -0.00016081917 -0.00024708891 0.00011246773 -0.00034783633 -13.48311 0 115200 -13.48311 -13.48311 6.4230963e-06 3.1822779e-06 1.0148466e-05 5.9385446e-06 -13.48311 0 115300 -13.48311 -13.48311 2.1939713e-08 1.3990715e-07 1.1359857e-08 -8.5447871e-08 -13.48311 0 115400 -13.48311 -13.48311 1.0727622e-09 2.2748005e-09 -3.3127154e-09 4.2562016e-09 -13.48311 0 115429 -13.48311 -13.48311 -2.9731314e-09 2.192964e-09 -2.0389265e-09 -9.0734317e-09 -13.48311 0 Loop time of 10.7251 on 1 procs for 1368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4817656468 -13.483109945 -13.483109945 Force two-norm initial, final = 0.148874 3.8933e-11 Force max component initial, final = 0.145027 2.94362e-11 Final line search alpha, max atom move = 1 2.94362e-11 Iterations, force evaluations = 1368 2731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 96.29 Neigh | 0.084522 | 0.084522 | 0.084522 | 0.0 | 0.79 Comm | 0.079653 | 0.079653 | 0.079653 | 0.0 | 0.74 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0016198 | 0.0016198 | 0.0016198 | 0.0 | 0.02 Other | | 0.2319 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 115429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115429 -13.492281 -13.492281 -14.187107 -6.4875618 4.0609079 -40.134667 -13.492281 0 115500 -13.49334 -13.49334 0.27768065 0.2963004 0.11117316 0.42556838 -13.49334 0 115600 -13.493374 -13.493374 -0.1148457 -0.060883746 -0.091100791 -0.19255256 -13.493374 0 115700 -13.493374 -13.493374 0.00019836632 -0.003458015 -0.0019013908 0.0059545048 -13.493374 0 115800 -13.493374 -13.493374 -0.00050827659 0.0036114485 -0.0039012903 -0.001234988 -13.493374 0 115900 -13.493374 -13.493374 0.00076241747 0.00082835452 0.001350788 0.00010810993 -13.493374 0 116000 -13.493374 -13.493374 -0.00015605297 -3.1485176e-05 -0.00031393003 -0.0001227437 -13.493374 0 116100 -13.493374 -13.493374 6.1302234e-05 7.4633311e-05 4.7248295e-05 6.2025094e-05 -13.493374 0 116135 -13.493374 -13.493374 -2.3703273e-08 -3.4235511e-07 1.0809875e-07 1.6314654e-07 -13.493374 0 Loop time of 5.49296 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4922813464 -13.4933739323 -13.4933739323 Force two-norm initial, final = 0.135213 6.22034e-08 Force max component initial, final = 0.130113 1.41703e-08 Final line search alpha, max atom move = 0.5 7.08517e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2701 | 5.2701 | 5.2701 | 0.0 | 95.94 Neigh | 0.060144 | 0.060144 | 0.060144 | 0.0 | 1.09 Comm | 0.042634 | 0.042634 | 0.042634 | 0.0 | 0.78 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.02 Other | | 0.1191 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48291 ave 48291 max 48291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48291 Ave neighs/atom = 416.302 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 : 116135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116135 -13.500708 -13.500708 -11.49606 -8.9095801 6.0808589 -31.659459 -13.500708 0 116200 -13.501358 -13.501358 0.0086939523 1.5748738 -1.4288895 -0.11990238 -13.501358 0 116300 -13.501369 -13.501369 -0.18249837 -0.47256392 -0.067982727 -0.0069484687 -13.501369 0 116400 -13.50137 -13.50137 0.094693487 0.32211166 0.0081488591 -0.046180056 -13.50137 0 116500 -13.501372 -13.501372 0.34983825 0.18538431 0.81099944 0.053130993 -13.501372 0 116600 -13.501373 -13.501373 0.0060907703 0.0047004055 0.0069693358 0.0066025697 -13.501373 0 116700 -13.501373 -13.501373 0.0011522529 0.0016532574 -0.00050698257 0.0023104839 -13.501373 0 116800 -13.501373 -13.501373 -3.1763349e-05 7.1407813e-06 -5.8547284e-05 -4.3883545e-05 -13.501373 0 116841 -13.501373 -13.501373 -4.7284661e-08 -8.154514e-08 9.0608621e-08 -1.5091746e-07 -13.501373 0 Loop time of 5.55116 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5007079543 -13.5013725908 -13.5013725908 Force two-norm initial, final = 0.11048 6.09379e-08 Force max component initial, final = 0.102585 1.39629e-08 Final line search alpha, max atom move = 0.5 6.98145e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3628 | 5.3628 | 5.3628 | 0.0 | 96.61 Neigh | 0.024393 | 0.024393 | 0.024393 | 0.0 | 0.44 Comm | 0.040604 | 0.040604 | 0.040604 | 0.0 | 0.73 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.02 Other | | 0.1223 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116841 -13.505784 -13.505784 -7.0922975 -10.989514 8.546202 -18.83358 -13.505784 0 116900 -13.506006 -13.506006 0.36616241 0.28965855 0.40316884 0.40565983 -13.506006 0 117000 -13.50601 -13.50601 -0.051030283 0.36060295 -0.1860542 -0.32763961 -13.50601 0 117100 -13.506011 -13.506011 0.22198538 0.16323391 0.095160037 0.40756218 -13.506011 0 117200 -13.506013 -13.506013 0.11101936 0.081666 0.25321151 -0.0018194192 -13.506013 0 117300 -13.506015 -13.506015 0.016988458 0.027876428 0.023877182 -0.00078823573 -13.506015 0 117400 -13.506015 -13.506015 0.0018496058 8.0585002e-05 0.00088359998 0.0045846324 -13.506015 0 117500 -13.506015 -13.506015 0.0020516844 0.0014126038 0.0010274042 0.0037150451 -13.506015 0 117600 -13.506015 -13.506015 0.00027114641 0.00050765271 0.00078624793 -0.00048046141 -13.506015 0 117700 -13.506015 -13.506015 -5.2886161e-05 -7.6575536e-05 -4.3346532e-05 -3.8736416e-05 -13.506015 0 117800 -13.506015 -13.506015 4.2400222e-09 7.1730689e-09 6.8458647e-09 -1.2988671e-09 -13.506015 0 117883 -13.506015 -13.506015 5.820812e-10 9.2388128e-11 1.1843226e-09 4.6953284e-10 -13.506015 0 Loop time of 8.14198 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5057836188 -13.5060149115 -13.5060149115 Force two-norm initial, final = 0.0769271 4.1422e-12 Force max component initial, final = 0.0610017 3.83422e-12 Final line search alpha, max atom move = 1 3.83422e-12 Iterations, force evaluations = 1042 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8847 | 7.8847 | 7.8847 | 0.0 | 96.84 Neigh | 0.019299 | 0.019299 | 0.019299 | 0.0 | 0.24 Comm | 0.058457 | 0.058457 | 0.058457 | 0.0 | 0.72 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.02 Other | | 0.178 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 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 : 117883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117883 -13.506975 -13.506975 -1.7252787 -11.596768 10.569803 -4.1488705 -13.506975 0 117900 -13.506993 -13.506993 0.047459857 0.00075428772 0.01856074 0.12306454 -13.506993 0 118000 -13.506994 -13.506994 0.025372637 0.022052774 0.041144807 0.012920331 -13.506994 0 118100 -13.506994 -13.506994 0.020267267 0.019086081 0.040160522 0.0015551991 -13.506994 0 118200 -13.506994 -13.506994 0.0029014545 0.0043779314 0.0033422666 0.00098416544 -13.506994 0 118300 -13.506994 -13.506994 -0.00030234161 -0.0015215444 0.00037040739 0.00024411223 -13.506994 0 118400 -13.506994 -13.506994 -4.7182577e-05 -0.00016983598 -6.0514129e-05 8.880238e-05 -13.506994 0 118500 -13.506994 -13.506994 -7.3160247e-06 -3.3709431e-05 1.8306592e-06 9.9306976e-06 -13.506994 0 118589 -13.506994 -13.506994 -7.0516876e-10 1.9687344e-08 -3.1196749e-08 9.3938983e-09 -13.506994 0 Loop time of 5.48061 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5069747221 -13.5069939479 -13.5069939479 Force two-norm initial, final = 0.0526282 3.30354e-09 Force max component initial, final = 0.0375532 5.94104e-10 Final line search alpha, max atom move = 0.5 2.97052e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3169 | 5.3169 | 5.3169 | 0.0 | 97.01 Neigh | 0.0043619 | 0.0043619 | 0.0043619 | 0.0 | 0.08 Comm | 0.038808 | 0.038808 | 0.038808 | 0.0 | 0.71 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.01 Other | | 0.1195 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 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 : 118589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118589 -13.504342 -13.504342 4.5572143 1.0779622 1.16137 11.432311 -13.504342 0 118600 -13.5044 -13.5044 0.46310999 0.37007305 0.57567283 0.44358409 -13.5044 0 118700 -13.504415 -13.504415 0.011695172 0.094067072 0.10713402 -0.16611557 -13.504415 0 118800 -13.504416 -13.504416 0.018492792 -0.025871062 0.14169446 -0.060345017 -13.504416 0 118900 -13.504416 -13.504416 0.024158187 0.010575095 0.010251478 0.051647989 -13.504416 0 119000 -13.504416 -13.504416 0.0013382975 -0.0053671971 0.012656797 -0.0032747073 -13.504416 0 119100 -13.504416 -13.504416 0.013114859 0.011114443 0.014804467 0.013425668 -13.504416 0 119200 -13.504416 -13.504416 0.003471055 0.009226053 -0.0087797441 0.009966856 -13.504416 0 119300 -13.504416 -13.504416 0.00054571064 0.00055162036 0.00054022881 0.00054528274 -13.504416 0 119400 -13.504416 -13.504416 0.0011228272 0.0020722686 8.9412698e-05 0.0012068002 -13.504416 0 119500 -13.504416 -13.504416 0.00031118588 -0.0003155796 0.00083793642 0.00041120082 -13.504416 0 119600 -13.504416 -13.504416 4.8543667e-05 3.8443669e-05 5.467635e-05 5.2510981e-05 -13.504416 0 119644 -13.504416 -13.504416 -9.6941155e-06 1.4548187e-05 -3.8652872e-05 -4.9776618e-06 -13.504416 0 Loop time of 8.27167 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5043416303 -13.5044158025 -13.5044158025 Force two-norm initial, final = 0.0381463 2.01336e-07 Force max component initial, final = 0.0370188 1.2518e-07 Final line search alpha, max atom move = 0.5 6.25899e-08 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0155 | 8.0155 | 8.0155 | 0.0 | 96.90 Neigh | 0.014429 | 0.014429 | 0.014429 | 0.0 | 0.17 Comm | 0.05895 | 0.05895 | 0.05895 | 0.0 | 0.71 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.02 Other | | 0.1812 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 14 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 : 119644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119644 -13.501696 -13.501696 4.0933467 -10.126923 11.103811 11.303152 -13.501696 0 119700 -13.501779 -13.501779 -0.12416955 -0.12359127 -0.10487274 -0.14404462 -13.501779 0 119800 -13.501781 -13.501781 -0.010608645 0.0095968408 -0.0016668606 -0.039755914 -13.501781 0 119900 -13.501781 -13.501781 0.020360439 0.025975501 0.021198812 0.013907004 -13.501781 0 120000 -13.501781 -13.501781 -0.017405613 -0.016385499 -0.017217377 -0.018613962 -13.501781 0 120100 -13.501781 -13.501781 -0.0095701265 -0.018103676 -0.016325966 0.0057192623 -13.501781 0 120200 -13.501781 -13.501781 -0.00024640899 -0.00035735203 -0.00027580005 -0.0001060749 -13.501781 0 120300 -13.501781 -13.501781 -0.00085759311 -0.00081716524 -0.00081307178 -0.00094254232 -13.501781 0 120360 -13.501781 -13.501781 3.4645262e-07 1.6260811e-06 -7.6017527e-07 1.7345206e-07 -13.501781 0 Loop time of 5.63172 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.5016964276 -13.5017809561 -13.5017809561 Force two-norm initial, final = 0.061409 8.32658e-08 Force max component initial, final = 0.0366054 1.66389e-08 Final line search alpha, max atom move = 0.5 8.31946e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4569 | 5.4569 | 5.4569 | 0.0 | 96.90 Neigh | 0.010517 | 0.010517 | 0.010517 | 0.0 | 0.19 Comm | 0.04007 | 0.04007 | 0.04007 | 0.0 | 0.71 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.01 Other | | 0.1232 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 120360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120360 -13.497263 -13.497263 7.0598045 -8.807672 10.894446 19.09264 -13.497263 0 120400 -13.497468 -13.497468 0.12794028 0.042024927 0.18929713 0.1524988 -13.497468 0 120500 -13.497478 -13.497478 -0.0011242584 0.079898022 0.078542668 -0.16181347 -13.497478 0 120600 -13.497478 -13.497478 0.012992599 0.0021535646 0.020710671 0.016113561 -13.497478 0 120700 -13.497478 -13.497478 -7.9009406e-06 0.0017014932 -0.00014472695 -0.0015804691 -13.497478 0 120800 -13.497478 -13.497478 -8.5010048e-05 -0.00016898987 8.4154667e-05 -0.00017019494 -13.497478 0 120841 -13.497478 -13.497478 0.00019490196 0.00025858321 0.00020571621 0.00012040646 -13.497478 0 Loop time of 3.7357 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 = -13.4972632701 -13.4974779835 -13.4974779835 Force two-norm initial, final = 0.0778076 1.21895e-06 Force max component initial, final = 0.0618392 8.37893e-07 Final line search alpha, max atom move = 1 8.37893e-07 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6114 | 3.6114 | 3.6114 | 0.0 | 96.67 Neigh | 0.013962 | 0.013962 | 0.013962 | 0.0 | 0.37 Comm | 0.027421 | 0.027421 | 0.027421 | 0.0 | 0.73 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.01 Other | | 0.08228 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 120841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120841 -13.49233 -13.49233 7.7485223 -7.6712454 9.7308951 21.185917 -13.49233 0 120900 -13.492585 -13.492585 -1.4496545 -3.0558354 -0.79760145 -0.49552652 -13.492585 0 121000 -13.492596 -13.492596 0.049006928 -0.050244231 0.10643671 0.090828308 -13.492596 0 121100 -13.492596 -13.492596 0.033450123 -0.026997089 0.088806447 0.038541011 -13.492596 0 121200 -13.492597 -13.492597 -0.01183001 -0.0130171 -0.010389499 -0.01208343 -13.492597 0 121300 -13.492597 -13.492597 -0.026124583 -0.047536183 -0.014362844 -0.016474723 -13.492597 0 121400 -13.492597 -13.492597 -0.0051077379 -0.0019618783 0.0010651686 -0.014426504 -13.492597 0 121500 -13.492597 -13.492597 0.0012605711 0.0027177927 0.0031487853 -0.0020848646 -13.492597 0 121600 -13.492597 -13.492597 0.00024889189 -0.00042744285 0.00071007915 0.00046403937 -13.492597 0 121700 -13.492597 -13.492597 1.8377494e-05 -1.7921348e-06 2.9601036e-05 2.732358e-05 -13.492597 0 121728 -13.492597 -13.492597 0.0001015574 0.00015714862 0.00017307034 -2.5546767e-05 -13.492597 0 Loop time of 6.89286 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4923301272 -13.4925968692 -13.4925968692 Force two-norm initial, final = 0.0808878 7.6935e-07 Force max component initial, final = 0.0686342 5.60753e-07 Final line search alpha, max atom move = 1 5.60753e-07 Iterations, force evaluations = 887 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6676 | 6.6676 | 6.6676 | 0.0 | 96.73 Neigh | 0.022929 | 0.022929 | 0.022929 | 0.0 | 0.33 Comm | 0.049736 | 0.049736 | 0.049736 | 0.0 | 0.72 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.01 Other | | 0.1513 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 121728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121728 -13.487679 -13.487679 7.6119307 -6.0795646 8.2690353 20.646321 -13.487679 0 121800 -13.487912 -13.487912 -0.74856177 -0.63721419 1.346924 -2.9553951 -13.487912 0 121900 -13.487924 -13.487924 0.011824257 0.014258798 0.013184359 0.0080296137 -13.487924 0 122000 -13.487924 -13.487924 -0.00070709659 0.0068517802 -0.0056576472 -0.0033154227 -13.487924 0 122100 -13.487924 -13.487924 -0.007640855 -0.0068134814 -0.0093183573 -0.0067907263 -13.487924 0 122200 -13.487924 -13.487924 -0.0023345602 -0.00071831295 -0.0041387781 -0.0021465895 -13.487924 0 122300 -13.487924 -13.487924 -0.00039369107 0.0002865833 -0.001104635 -0.00036302151 -13.487924 0 122400 -13.487924 -13.487924 -7.0872985e-06 1.8363507e-05 -3.4230246e-05 -5.395156e-06 -13.487924 0 122432 -13.487924 -13.487924 -6.1495225e-07 -3.6312446e-06 2.3256802e-06 -5.3929236e-07 -13.487924 0 Loop time of 5.49359 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4876791011 -13.4879236039 -13.4879236039 Force two-norm initial, final = 0.0760607 2.69005e-08 Force max component initial, final = 0.0669023 1.17708e-08 Final line search alpha, max atom move = 0.5 5.88541e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2917 | 5.2917 | 5.2917 | 0.0 | 96.32 Neigh | 0.041154 | 0.041154 | 0.041154 | 0.0 | 0.75 Comm | 0.040997 | 0.040997 | 0.040997 | 0.0 | 0.75 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.01 Other | | 0.1187 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 122432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122432 -13.48376 -13.48376 6.6021475 -4.518298 6.5436146 17.781126 -13.48376 0 122500 -13.483936 -13.483936 0.18786873 -0.66275762 1.6002847 -0.37392089 -13.483936 0 122600 -13.483938 -13.483938 -0.07042522 -0.013807507 -0.16160189 -0.035866265 -13.483938 0 122700 -13.483938 -13.483938 -0.1703403 -0.089539238 -0.21577025 -0.20571142 -13.483938 0 122800 -13.483939 -13.483939 0.0065055975 0.010087121 0.14978807 -0.1403584 -13.483939 0 122900 -13.483939 -13.483939 -0.001116118 -0.0019307141 -0.0026179566 0.0012003168 -13.483939 0 123000 -13.483939 -13.483939 0.00027023717 -1.1179376e-05 0.00089238707 -7.0496187e-05 -13.483939 0 123100 -13.483939 -13.483939 -0.00060179131 0.00040465108 -0.0012662652 -0.00094375978 -13.483939 0 123200 -13.483939 -13.483939 0.00032576653 0.00033110237 0.00038277989 0.00026341734 -13.483939 0 123300 -13.483939 -13.483939 -3.5139897e-05 -1.5015808e-05 -5.0989088e-05 -3.9414794e-05 -13.483939 0 123400 -13.483939 -13.483939 7.0457755e-06 1.016744e-05 -2.018956e-06 1.2988843e-05 -13.483939 0 123492 -13.483939 -13.483939 -1.5632709e-08 -7.4036014e-07 -4.1633513e-07 1.1097971e-06 -13.483939 0 Loop time of 8.13095 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4837600175 -13.4839388482 -13.4839388482 Force two-norm initial, final = 0.0642838 1.36613e-08 Force max component initial, final = 0.0576314 3.5969e-09 Final line search alpha, max atom move = 1 3.5969e-09 Iterations, force evaluations = 1060 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8737 | 7.8737 | 7.8737 | 0.0 | 96.84 Neigh | 0.017551 | 0.017551 | 0.017551 | 0.0 | 0.22 Comm | 0.059307 | 0.059307 | 0.059307 | 0.0 | 0.73 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.02 Other | | 0.1789 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 123492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123492 -13.480821 -13.480821 5.1822725 -3.0709987 4.959952 13.657864 -13.480821 0 123500 -13.480892 -13.480892 -0.49157239 -0.18355298 -0.62384625 -0.66731795 -13.480892 0 123600 -13.480925 -13.480925 -0.113726 -0.17044035 -0.12567265 -0.045065022 -13.480925 0 123700 -13.480925 -13.480925 0.01043208 0.0070567045 0.0048845222 0.019355014 -13.480925 0 123800 -13.480925 -13.480925 0.0018689309 0.0018658148 0.0014503548 0.002290623 -13.480925 0 123900 -13.480925 -13.480925 0.0017366134 -7.8862472e-05 0.0026060076 0.0026826952 -13.480925 0 123918 -13.480925 -13.480925 -0.00014644108 0.00027660575 -0.00016260165 -0.00055332735 -13.480925 0 Loop time of 3.28764 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4808207044 -13.480924783 -13.480924783 Force two-norm initial, final = 0.049006 2.53378e-06 Force max component initial, final = 0.0442764 1.79376e-06 Final line search alpha, max atom move = 1 1.79376e-06 Iterations, force evaluations = 426 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1797 | 3.1797 | 3.1797 | 0.0 | 96.72 Neigh | 0.01065 | 0.01065 | 0.01065 | 0.0 | 0.32 Comm | 0.024127 | 0.024127 | 0.024127 | 0.0 | 0.73 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.02 Other | | 0.07255 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 123918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123918 -13.478981 -13.478981 3.0705104 -2.0717 2.8360502 8.447181 -13.478981 0 124000 -13.479021 -13.479021 0.0018810467 0.13614991 -0.093588656 -0.036918113 -13.479021 0 124100 -13.479022 -13.479022 0.0028558819 0.033501516 0.0068449547 -0.031778825 -13.479022 0 124200 -13.479022 -13.479022 0.0021854427 0.00099407571 0.0068128982 -0.001250646 -13.479022 0 124300 -13.479022 -13.479022 0.0070520764 0.011094178 0.0080933495 0.0019687019 -13.479022 0 124400 -13.479022 -13.479022 -0.0023616642 -0.0028499612 -0.0018138893 -0.0024211422 -13.479022 0 124500 -13.479022 -13.479022 7.8070399e-05 0.00010213401 8.1737832e-05 5.0339352e-05 -13.479022 0 124600 -13.479022 -13.479022 -1.5578175e-05 -1.2888689e-05 -1.0959416e-05 -2.2886421e-05 -13.479022 0 124625 -13.479022 -13.479022 2.1424879e-08 3.7428894e-08 9.2352509e-10 2.5922218e-08 -13.479022 0 Loop time of 5.47783 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4789809539 -13.4790220454 -13.4790220454 Force two-norm initial, final = 0.0302081 8.98552e-09 Force max component initial, final = 0.0273888 1.55189e-09 Final line search alpha, max atom move = 0.5 7.75946e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3083 | 5.3083 | 5.3083 | 0.0 | 96.90 Neigh | 0.0085413 | 0.0085413 | 0.0085413 | 0.0 | 0.16 Comm | 0.039739 | 0.039739 | 0.039739 | 0.0 | 0.73 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.02 Other | | 0.1202 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 124625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124625 -13.478288 -13.478288 1.0859435 -0.96965498 1.0366056 3.1908798 -13.478288 0 124700 -13.478294 -13.478294 -0.029045555 0.07495482 -0.062083191 -0.10000829 -13.478294 0 124800 -13.478294 -13.478294 -0.0025186689 -0.011160332 0.016401695 -0.01279737 -13.478294 0 124900 -13.478294 -13.478294 0.0022219844 0.0065225785 -0.00084165422 0.00098502893 -13.478294 0 125000 -13.478294 -13.478294 -0.0046415508 -0.002579517 -0.0072634385 -0.0040816968 -13.478294 0 125100 -13.478294 -13.478294 0.0026609536 0.0037999771 -0.0033562784 0.0075391621 -13.478294 0 125200 -13.478294 -13.478294 -2.2387395e-07 5.4076211e-05 6.5875198e-05 -0.00012062303 -13.478294 0 125300 -13.478294 -13.478294 -2.2819018e-06 -4.1858668e-06 -6.8022238e-07 -1.979616e-06 -13.478294 0 125331 -13.478294 -13.478294 -1.2033862e-09 -3.7985859e-08 4.764827e-08 -1.3272569e-08 -13.478294 0 Loop time of 5.55518 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4782878436 -13.4782939103 -13.4782939103 Force two-norm initial, final = 0.0115342 6.36475e-09 Force max component initial, final = 0.010347 1.1804e-09 Final line search alpha, max atom move = 0.5 5.90198e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3886 | 5.3886 | 5.3886 | 0.0 | 97.00 Neigh | 0.0044458 | 0.0044458 | 0.0044458 | 0.0 | 0.08 Comm | 0.039574 | 0.039574 | 0.039574 | 0.0 | 0.71 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.02 Other | | 0.1215 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 125331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125331 -13.47876 -13.47876 -0.72114579 0.45061909 -0.64064624 -1.9734102 -13.47876 0 125400 -13.478762 -13.478762 0.11092784 0.021894905 0.03180974 0.27907886 -13.478762 0 125500 -13.478762 -13.478762 0.0084228735 0.01301164 -0.023710957 0.035967937 -13.478762 0 125600 -13.478762 -13.478762 -0.0015614214 -0.006734723 -0.0075441806 0.0095946394 -13.478762 0 125700 -13.478762 -13.478762 -0.00019312715 -0.00035488401 -0.00055949574 0.0003349983 -13.478762 0 125800 -13.478762 -13.478762 -9.7015262e-05 8.3711061e-05 7.3581486e-05 -0.00044833833 -13.478762 0 125832 -13.478762 -13.478762 -3.8511973e-06 7.9630378e-07 8.3817098e-08 -1.2433713e-05 -13.478762 0 Loop time of 3.90967 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4787601176 -13.4787623622 -13.4787623622 Force two-norm initial, final = 0.00700757 7.95994e-08 Force max component initial, final = 0.0063994 4.03203e-08 Final line search alpha, max atom move = 1 4.03203e-08 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7935 | 3.7935 | 3.7935 | 0.0 | 97.03 Neigh | 0.002007 | 0.002007 | 0.002007 | 0.0 | 0.05 Comm | 0.027708 | 0.027708 | 0.027708 | 0.0 | 0.71 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.02 Other | | 0.08568 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 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 : 125832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125832 -13.480388 -13.480388 -2.4955182 1.8447646 -2.3457417 -6.9855774 -13.480388 0 125900 -13.480416 -13.480416 -0.12232609 -0.18594638 -0.086370989 -0.094660914 -13.480416 0 126000 -13.480417 -13.480417 -0.16695755 -0.18659812 -0.19452994 -0.11974457 -13.480417 0 126100 -13.480417 -13.480417 -0.041594383 -0.046606767 0.0046971562 -0.082873539 -13.480417 0 126200 -13.480417 -13.480417 -0.023825262 -0.017155887 -0.021804082 -0.032515818 -13.480417 0 126300 -13.480417 -13.480417 0.0081035123 0.0078946443 0.010456287 0.0059596059 -13.480417 0 126379 -13.480417 -13.480417 0.00079491981 0.00073417587 0.0020246851 -0.00037410157 -13.480417 0 Loop time of 4.30534 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4803881473 -13.4804172234 -13.4804172234 Force two-norm initial, final = 0.0250726 7.28849e-06 Force max component initial, final = 0.0226524 6.56504e-06 Final line search alpha, max atom move = 1 6.56504e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1714 | 4.1714 | 4.1714 | 0.0 | 96.89 Neigh | 0.0087025 | 0.0087025 | 0.0087025 | 0.0 | 0.20 Comm | 0.030715 | 0.030715 | 0.030715 | 0.0 | 0.71 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.01 Other | | 0.0938 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 126379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126379 -13.48313 -13.48313 -4.3794466 2.6512838 -4.0016826 -11.787941 -13.48313 0 126400 -13.483202 -13.483202 0.013982771 0.008280164 0.2456869 -0.21201875 -13.483202 0 126500 -13.483213 -13.483213 0.054361495 0.068717397 0.029439638 0.064927452 -13.483213 0 126600 -13.483213 -13.483213 -0.03383707 -0.046635101 -0.014162651 -0.040713458 -13.483213 0 126700 -13.483213 -13.483213 -0.0060062285 -0.0055815747 -0.013037293 0.00060018187 -13.483213 0 126800 -13.483213 -13.483213 -0.0016460832 -0.00076443389 -0.0029944637 -0.001179352 -13.483213 0 126900 -13.483213 -13.483213 -4.3008324e-05 0.00012420692 6.922145e-06 -0.00026015403 -13.483213 0 127000 -13.483213 -13.483213 1.0597645e-06 3.4402003e-06 6.2927317e-07 -8.9017996e-07 -13.483213 0 127095 -13.483213 -13.483213 9.3491123e-10 -9.3610135e-08 -2.2847601e-08 1.1926247e-07 -13.483213 0 Loop time of 5.49948 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4831298251 -13.4832128962 -13.4832128962 Force two-norm initial, final = 0.0420059 9.87854e-10 Force max component initial, final = 0.0382219 3.86711e-10 Final line search alpha, max atom move = 0.5 1.93355e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3267 | 5.3267 | 5.3267 | 0.0 | 96.86 Neigh | 0.01309 | 0.01309 | 0.01309 | 0.0 | 0.24 Comm | 0.03922 | 0.03922 | 0.03922 | 0.0 | 0.71 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.01 Other | | 0.1195 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 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 : 127095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127095 -13.486866 -13.486866 -5.7401354 3.9695608 -5.5689727 -15.620994 -13.486866 0 127100 -13.486954 -13.486954 6.2429744 15.434733 9.7912833 -6.497093 -13.486954 0 127200 -13.487018 -13.487018 0.12112481 -0.0014663099 0.31232367 0.05251707 -13.487018 0 127300 -13.487018 -13.487018 -0.001307239 -0.00075725628 0.006135956 -0.0093004166 -13.487018 0 127400 -13.487018 -13.487018 -0.00051852851 0.0011672137 -6.8664457e-05 -0.0026541348 -13.487018 0 127500 -13.487018 -13.487018 -4.5255909e-05 0.00015814728 -0.00041069279 0.00011677779 -13.487018 0 127600 -13.487018 -13.487018 -1.294313e-08 1.3158451e-05 2.6183239e-06 -1.5815605e-05 -13.487018 0 127700 -13.487018 -13.487018 -2.3234567e-07 2.5719978e-08 2.6705996e-07 -9.8981695e-07 -13.487018 0 127800 -13.487018 -13.487018 1.7458303e-09 1.9958674e-09 2.2086131e-09 1.0330104e-09 -13.487018 0 127804 -13.487018 -13.487018 -1.8510595e-10 3.7994569e-09 -3.3841515e-09 -9.7062327e-10 -13.487018 0 Loop time of 4.72548 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4868661083 -13.4870176589 -13.4870176589 Force two-norm initial, final = 0.0562809 7.89084e-11 Force max component initial, final = 0.0506428 1.90591e-11 Final line search alpha, max atom move = 0.5 9.52957e-12 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5595 | 4.5595 | 4.5595 | 0.0 | 96.49 Neigh | 0.025161 | 0.025161 | 0.025161 | 0.0 | 0.53 Comm | 0.03634 | 0.03634 | 0.03634 | 0.0 | 0.77 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.02 Other | | 0.1035 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127804 -13.491381 -13.491381 -6.9175394 5.1126077 -7.1923113 -18.672915 -13.491381 0 127900 -13.491592 -13.491592 -0.41262765 -0.11770135 -0.78350893 -0.33667267 -13.491592 0 128000 -13.491596 -13.491596 0.18236388 0.41496421 0.40227304 -0.2701456 -13.491596 0 128100 -13.491597 -13.491597 0.07139539 -0.14182195 0.035243959 0.32076416 -13.491597 0 128200 -13.4916 -13.4916 -0.069192355 0.0081350245 -0.014009507 -0.20170258 -13.4916 0 128300 -13.4916 -13.4916 -0.00096948612 -0.00094310244 -0.0013378936 -0.00062746238 -13.4916 0 128400 -13.4916 -13.4916 2.0163595e-05 -3.5635329e-05 4.006623e-05 5.6059883e-05 -13.4916 0 128434 -13.4916 -13.4916 -1.9370966e-05 0.00014892062 -1.0938087e-05 -0.00019609543 -13.4916 0 Loop time of 4.76748 on 1 procs for 630 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 = -13.4913812046 -13.4916001454 -13.4916001454 Force two-norm initial, final = 0.0681185 8.12764e-07 Force max component initial, final = 0.0605252 6.35639e-07 Final line search alpha, max atom move = 1 6.35639e-07 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.61 | 4.61 | 4.61 | 0.0 | 96.70 Neigh | 0.016634 | 0.016634 | 0.016634 | 0.0 | 0.35 Comm | 0.033066 | 0.033066 | 0.033066 | 0.0 | 0.69 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.01 Other | | 0.1069 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 18 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 : 128434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128434 -13.49628 -13.49628 -7.2443743 6.5566128 -8.5857116 -19.704024 -13.49628 0 128500 -13.496515 -13.496515 -0.22405378 -0.076823721 0.23195188 -0.82728949 -13.496515 0 128600 -13.496525 -13.496525 0.62355073 0.64657233 0.95777707 0.2663028 -13.496525 0 128700 -13.496529 -13.496529 -0.083154235 -0.25615922 0.13252322 -0.1258267 -13.496529 0 128800 -13.496531 -13.496531 0.06695138 0.064261739 0.064475847 0.072116556 -13.496531 0 128900 -13.496531 -13.496531 -0.00015418134 -0.0070567072 9.5156863e-05 0.0064990063 -13.496531 0 129000 -13.496531 -13.496531 0.00073455285 0.00022375757 0.003809055 -0.001829154 -13.496531 0 129100 -13.496531 -13.496531 0.00050207138 0.00085967853 0.00030711059 0.00033942501 -13.496531 0 129138 -13.496531 -13.496531 -8.6021413e-06 1.3882507e-05 -3.0121775e-05 -9.5671562e-06 -13.496531 0 Loop time of 5.12308 on 1 procs for 704 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4962799888 -13.4965314964 -13.4965314964 Force two-norm initial, final = 0.0740576 3.11293e-07 Force max component initial, final = 0.0638525 9.75983e-08 Final line search alpha, max atom move = 0.5 4.87992e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9498 | 4.9498 | 4.9498 | 0.0 | 96.62 Neigh | 0.023449 | 0.023449 | 0.023449 | 0.0 | 0.46 Comm | 0.038085 | 0.038085 | 0.038085 | 0.0 | 0.74 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.02 Other | | 0.1107 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 129138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129138 -13.500887 -13.500887 -6.8483916 7.8012274 -9.8067838 -18.539618 -13.500887 0 129200 -13.501103 -13.501103 -0.26056788 0.18497889 -0.48006412 -0.4866184 -13.501103 0 129300 -13.501107 -13.501107 0.12442846 0.32951928 -0.19724602 0.24101213 -13.501107 0 129400 -13.501107 -13.501107 -0.028055828 -0.079955978 0.053682325 -0.057893831 -13.501107 0 129500 -13.501108 -13.501108 0.03080532 0.0093529528 0.031706256 0.05135675 -13.501108 0 129600 -13.501108 -13.501108 0.003392709 0.0048071291 -0.00036004227 0.0057310402 -13.501108 0 129700 -13.501108 -13.501108 0.013286125 0.0013348177 0.013269183 0.025254373 -13.501108 0 129800 -13.501108 -13.501108 0.0001612525 0.00016526869 0.00011233641 0.00020615241 -13.501108 0 129900 -13.501108 -13.501108 -1.0820637e-06 1.5593626e-05 -2.3224796e-06 -1.6517337e-05 -13.501108 0 130000 -13.501108 -13.501108 1.0329595e-05 1.4882312e-05 -1.3930259e-05 3.0036731e-05 -13.501108 0 130100 -13.501108 -13.501108 4.7887087e-07 -1.4755554e-06 8.121949e-06 -5.209781e-06 -13.501108 0 130122 -13.501108 -13.501108 5.1865198e-08 2.5117201e-06 2.8921518e-06 -5.2482763e-06 -13.501108 0 Loop time of 7.18874 on 1 procs for 984 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 = -13.5008865787 -13.5011079113 -13.5011079113 Force two-norm initial, final = 0.073579 2.58852e-08 Force max component initial, final = 0.0600647 1.70044e-08 Final line search alpha, max atom move = 1 1.70044e-08 Iterations, force evaluations = 984 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9458 | 6.9458 | 6.9458 | 0.0 | 96.62 Neigh | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.29 Comm | 0.068182 | 0.068182 | 0.068182 | 0.0 | 0.95 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.02 Other | | 0.1528 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 Neighbor list builds = 21 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 : 130122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130122 -13.504188 -13.504188 -4.6567108 9.2889757 -10.448237 -12.810871 -13.504188 0 130200 -13.504293 -13.504293 -0.11793217 -0.58961225 0.18517238 0.050643361 -13.504293 0 130300 -13.504301 -13.504301 -0.080272742 -0.00027183266 -0.12175873 -0.11878767 -13.504301 0 130400 -13.504301 -13.504301 0.0041928906 0.029972167 -0.067596544 0.050203049 -13.504301 0 130500 -13.504301 -13.504301 0.00080602594 0.0022186184 -0.0015972216 0.0017966811 -13.504301 0 130600 -13.504301 -13.504301 -0.00042181766 -0.0010201795 0.0010243414 -0.0012696149 -13.504301 0 130700 -13.504301 -13.504301 -3.584516e-08 -3.7786834e-06 -5.6145838e-07 4.2326063e-06 -13.504301 0 130800 -13.504301 -13.504301 -2.2681139e-08 4.3911986e-08 -6.4977927e-08 -4.6977476e-08 -13.504301 0 130900 -13.504301 -13.504301 1.390843e-07 5.0364695e-08 1.1507672e-07 2.518115e-07 -13.504301 0 130918 -13.504301 -13.504301 6.195103e-08 4.0478878e-08 2.1971083e-08 1.2340313e-07 -13.504301 0 Loop time of 5.71859 on 1 procs for 796 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 = -13.5041875231 -13.5043013024 -13.5043013024 Force two-norm initial, final = 0.0620609 4.28313e-10 Force max component initial, final = 0.0414953 3.99731e-10 Final line search alpha, max atom move = 1 3.99731e-10 Iterations, force evaluations = 796 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5371 | 5.5371 | 5.5371 | 0.0 | 96.83 Neigh | 0.011538 | 0.011538 | 0.011538 | 0.0 | 0.20 Comm | 0.041962 | 0.041962 | 0.041962 | 0.0 | 0.73 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.02 Other | | 0.1269 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130918 -13.504888 -13.504888 -0.69980527 10.496224 -10.388888 -2.2067514 -13.504888 0 131000 -13.504901 -13.504901 -0.034159657 -0.051897159 -0.02178666 -0.028795153 -13.504901 0 131100 -13.504901 -13.504901 0.00050207355 0.0060512156 -0.020974663 0.016429668 -13.504901 0 131200 -13.504901 -13.504901 0.010924914 0.014877201 0.0017846867 0.016112855 -13.504901 0 131300 -13.504901 -13.504901 0.0016903618 0.0026863679 0.0021376227 0.00024709483 -13.504901 0 131400 -13.504901 -13.504901 -0.0016904887 -0.00097909895 -0.0015003539 -0.0025920131 -13.504901 0 131500 -13.504901 -13.504901 9.1094056e-05 6.8213886e-05 9.345573e-05 0.00011161255 -13.504901 0 131600 -13.504901 -13.504901 -4.969882e-06 -2.4422065e-06 -2.9287021e-06 -9.5387374e-06 -13.504901 0 131700 -13.504901 -13.504901 -3.3702628e-06 -6.8292859e-06 1.8529145e-07 -3.4667941e-06 -13.504901 0 131781 -13.504901 -13.504901 -3.1270294e-06 -9.326026e-06 1.7248957e-06 -1.7799581e-06 -13.504901 0 Loop time of 5.9938 on 1 procs for 863 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.504888448 -13.5049007725 -13.5049007725 Force two-norm initial, final = 0.0483912 3.15709e-08 Force max component initial, final = 0.0339929 3.01947e-08 Final line search alpha, max atom move = 1 3.01947e-08 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8145 | 5.8145 | 5.8145 | 0.0 | 97.01 Neigh | 0.0023682 | 0.0023682 | 0.0023682 | 0.0 | 0.04 Comm | 0.043918 | 0.043918 | 0.043918 | 0.0 | 0.73 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.02 Other | | 0.1318 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 131781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131781 -13.501885 -13.501885 4.8788112 11.045403 -9.3645494 12.95558 -13.501885 0 131800 -13.50197 -13.50197 1.5107743 -0.46260221 3.6293877 1.3655373 -13.50197 0 131900 -13.501983 -13.501983 -0.11292492 -0.14855547 -0.22356563 0.033346331 -13.501983 0 132000 -13.501984 -13.501984 0.11552948 0.12923657 0.11678433 0.10056755 -13.501984 0 132100 -13.501984 -13.501984 -0.0032564708 0.023850221 0.0081707581 -0.041790391 -13.501984 0 132200 -13.501984 -13.501984 0.0073981724 0.0154257 0.066567668 -0.059798851 -13.501984 0 132300 -13.501984 -13.501984 0.0015380451 -0.00070591843 0.0018166044 0.0035034493 -13.501984 0 132400 -13.501984 -13.501984 -0.0089201571 -0.0069024443 -0.0060573554 -0.013800672 -13.501984 0 132500 -13.501984 -13.501984 -0.00096443294 0.00031175114 0.0024920675 -0.0056971174 -13.501984 0 132600 -13.501984 -13.501984 -2.5479471e-06 0.00021639547 -4.2592285e-05 -0.00018144703 -13.501984 0 132649 -13.501984 -13.501984 1.1367407e-06 3.9443145e-07 5.6706829e-07 2.4487224e-06 -13.501984 0 Loop time of 5.59469 on 1 procs for 868 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 = -13.5018845263 -13.5019840305 -13.5019840305 Force two-norm initial, final = 0.0635108 1.26058e-08 Force max component initial, final = 0.0419566 7.92984e-09 Final line search alpha, max atom move = 1 7.92984e-09 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4179 | 5.4179 | 5.4179 | 0.0 | 96.84 Neigh | 0.0075071 | 0.0075071 | 0.0075071 | 0.0 | 0.13 Comm | 0.043436 | 0.043436 | 0.043436 | 0.0 | 0.78 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.02 Other | | 0.1247 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132649 -13.494976 -13.494976 10.638128 10.43518 -7.6013768 29.08058 -13.494976 0 132700 -13.495416 -13.495416 0.44411868 1.087623 0.76004706 -0.515314 -13.495416 0 132800 -13.495453 -13.495453 0.97026949 0.81382327 0.78678477 1.3102004 -13.495453 0 132900 -13.495456 -13.495456 0.09601877 0.12756874 0.16861712 -0.0081295571 -13.495456 0 133000 -13.495456 -13.495456 0.019816733 0.024737714 0.047713904 -0.013001418 -13.495456 0 133100 -13.495456 -13.495456 -0.00022529377 -0.0010837058 0.019665921 -0.019258097 -13.495456 0 133200 -13.495456 -13.495456 -1.6228043e-05 -5.397412e-05 -1.6302661e-05 2.1592651e-05 -13.495456 0 133300 -13.495456 -13.495456 1.823232e-05 7.6332359e-06 2.4439256e-05 2.2624467e-05 -13.495456 0 133355 -13.495456 -13.495456 1.4278026e-09 -8.7358801e-09 8.9497701e-09 4.0695179e-09 -13.495456 0 Loop time of 4.32475 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4949755699 -13.4954559924 -13.4954559924 Force two-norm initial, final = 0.105021 1.48689e-09 Force max component initial, final = 0.0941908 2.58732e-10 Final line search alpha, max atom move = 0.5 1.29366e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1587 | 4.1587 | 4.1587 | 0.0 | 96.16 Neigh | 0.037158 | 0.037158 | 0.037158 | 0.0 | 0.86 Comm | 0.034589 | 0.034589 | 0.034589 | 0.0 | 0.80 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.02 Other | | 0.09329 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 133355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133355 -13.485139 -13.485139 15.777353 8.6073854 -5.4228883 44.147563 -13.485139 0 133400 -13.48609 -13.48609 0.25741502 -0.079626394 0.46425201 0.38761944 -13.48609 0 133500 -13.486153 -13.486153 0.070512687 0.26522009 0.12865048 -0.18233252 -13.486153 0 133600 -13.486161 -13.486161 0.020577685 -0.063064699 0.096457201 0.028340553 -13.486161 0 133700 -13.486161 -13.486161 0.060761296 0.093093661 0.0070912837 0.082098943 -13.486161 0 133800 -13.486161 -13.486161 0.0045620858 0.0043525352 0.0031904308 0.0061432916 -13.486161 0 133900 -13.486161 -13.486161 0.024121335 0.03606498 0.022124421 0.014174604 -13.486161 0 134000 -13.486161 -13.486161 -0.0013854336 -0.00065399828 -0.001369252 -0.0021330504 -13.486161 0 134100 -13.486161 -13.486161 -5.6579655e-05 5.1939534e-05 -0.00029633889 7.4660392e-05 -13.486161 0 134200 -13.486161 -13.486161 -1.427788e-05 -1.1990254e-05 -8.4698601e-06 -2.2373527e-05 -13.486161 0 134300 -13.486161 -13.486161 -3.7245675e-08 2.4673641e-08 -1.8021858e-07 4.3807917e-08 -13.486161 0 134400 -13.486161 -13.486161 -1.5828837e-07 -1.4336036e-07 -8.4778787e-08 -2.4672598e-07 -13.486161 0 134493 -13.486161 -13.486161 9.451123e-10 3.583127e-09 3.5472315e-09 -4.2950216e-09 -13.486161 0 Loop time of 7.86089 on 1 procs for 1138 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 = -13.4851392862 -13.4861609616 -13.4861609616 Force two-norm initial, final = 0.149855 2.21897e-11 Force max component initial, final = 0.143036 1.39141e-11 Final line search alpha, max atom move = 1 1.39141e-11 Iterations, force evaluations = 1138 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5846 | 7.5846 | 7.5846 | 0.0 | 96.49 Neigh | 0.044815 | 0.044815 | 0.044815 | 0.0 | 0.57 Comm | 0.058993 | 0.058993 | 0.058993 | 0.0 | 0.75 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.02 Other | | 0.1709 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 134493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134493 -13.473949 -13.473949 18.706057 6.115999 -3.4548 53.456971 -13.473949 0 134500 -13.474935 -13.474935 2.3910991 1.4072563 -0.63737419 6.4034152 -13.474935 0 134600 -13.475372 -13.475372 0.02810036 0.082347487 -0.62515359 0.62710719 -13.475372 0 134700 -13.475376 -13.475376 0.041489898 -0.11253119 0.35181384 -0.11481295 -13.475376 0 134800 -13.475378 -13.475378 -0.24119328 -0.10893659 -0.48961319 -0.12503005 -13.475378 0 134900 -13.475382 -13.475382 -0.032399481 -0.015181044 -0.041613989 -0.040403411 -13.475382 0 135000 -13.475383 -13.475383 0.0021711215 0.0022726966 0.00060264588 0.0036380222 -13.475383 0 135100 -13.475383 -13.475383 0.003079686 0.004792094 0.0021079726 0.0023389913 -13.475383 0 135200 -13.475383 -13.475383 -2.9063284e-05 -0.00051039504 -0.00056278707 0.00098599225 -13.475383 0 135300 -13.475383 -13.475383 -1.2247899e-05 -2.7017566e-05 -4.7263707e-05 3.7537575e-05 -13.475383 0 135400 -13.475383 -13.475383 -3.7810671e-05 -2.0512463e-05 -6.6406193e-05 -2.6513358e-05 -13.475383 0 135500 -13.475383 -13.475383 -5.4647301e-07 -8.0107752e-07 -2.4630223e-07 -5.9203927e-07 -13.475383 0 135600 -13.475383 -13.475383 2.1722576e-07 5.4067127e-07 -6.2731016e-08 1.7373702e-07 -13.475383 0 135699 -13.475383 -13.475383 -1.3418202e-08 -2.5653815e-08 -1.3133445e-09 -1.3287446e-08 -13.475383 0 Loop time of 8.45292 on 1 procs for 1206 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 = -13.4739492518 -13.4753825155 -13.4753825155 Force two-norm initial, final = 0.178484 1.46271e-10 Force max component initial, final = 0.173279 8.32107e-11 Final line search alpha, max atom move = 1 8.32107e-11 Iterations, force evaluations = 1206 2407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1639 | 8.1639 | 8.1639 | 0.0 | 96.58 Neigh | 0.039893 | 0.039893 | 0.039893 | 0.0 | 0.47 Comm | 0.062759 | 0.062759 | 0.062759 | 0.0 | 0.74 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.02 Other | | 0.1847 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 135699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135699 -13.462711 -13.462711 19.53654 3.4332544 -1.9836874 57.160053 -13.462711 0 135700 -13.462792 -13.462792 -11.09802 -13.232097 -14.37648 -5.6854817 -13.462792 0 135800 -13.464272 -13.464272 -1.1563163 0.19248335 -1.8362633 -1.8251689 -13.464272 0 135900 -13.464288 -13.464288 0.27574327 0.65607173 0.39497897 -0.2238209 -13.464288 0 136000 -13.464293 -13.464293 0.41078479 0.16942471 0.07500079 0.98792887 -13.464293 0 136100 -13.464294 -13.464294 0.00045756444 -0.0020033099 0.0023002707 0.0010757324 -13.464294 0 136200 -13.464294 -13.464294 0.0034044375 0.014108496 -0.0070667138 0.0031715305 -13.464294 0 136300 -13.464294 -13.464294 -0.00074094426 -0.00060547385 -0.001295885 -0.00032147396 -13.464294 0 136400 -13.464294 -13.464294 0.00021007151 0.00017193353 0.00019724194 0.00026103905 -13.464294 0 136500 -13.464294 -13.464294 0.00022100705 7.8239161e-05 0.00045247939 0.00013230262 -13.464294 0 136600 -13.464294 -13.464294 -2.2746056e-05 -8.834881e-05 3.1472635e-05 -1.1361992e-05 -13.464294 0 136700 -13.464294 -13.464294 -1.8441094e-06 -9.1001546e-07 -2.6666323e-06 -1.9556804e-06 -13.464294 0 136800 -13.464294 -13.464294 6.7047618e-07 -9.0758848e-07 1.0865097e-07 2.810366e-06 -13.464294 0 136900 -13.464294 -13.464294 7.5677663e-09 -1.8412135e-08 1.8489682e-08 2.2625753e-08 -13.464294 0 136990 -13.464294 -13.464294 3.7692944e-10 7.9599361e-10 -2.6753066e-10 6.0232535e-10 -13.464294 0 Loop time of 8.95188 on 1 procs for 1291 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 = -13.4627113317 -13.4642939057 -13.4642939057 Force two-norm initial, final = 0.189712 3.44049e-12 Force max component initial, final = 0.185387 2.58353e-12 Final line search alpha, max atom move = 1 2.58353e-12 Iterations, force evaluations = 1291 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6477 | 8.6477 | 8.6477 | 0.0 | 96.60 Neigh | 0.038341 | 0.038341 | 0.038341 | 0.0 | 0.43 Comm | 0.067625 | 0.067625 | 0.067625 | 0.0 | 0.76 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.02 Other | | 0.1965 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 136990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136990 -13.452173 -13.452173 18.984198 1.3923936 -0.95729434 56.517496 -13.452173 0 137000 -13.453339 -13.453339 -14.531837 -26.365514 -24.783565 7.5535663 -13.453339 0 137100 -13.453677 -13.453677 0.71846568 -1.2235983 -0.34535568 3.724351 -13.453677 0 137200 -13.453684 -13.453684 0.083565236 0.29577987 -0.021741743 -0.023342418 -13.453684 0 137300 -13.453684 -13.453684 0.0018734269 0.0052165917 0.0017296252 -0.001325936 -13.453684 0 137400 -13.453684 -13.453684 0.00020500208 -0.0011527013 0.00079656308 0.00097114448 -13.453684 0 137500 -13.453684 -13.453684 3.9991773e-05 2.7004492e-05 5.2061902e-05 4.0908927e-05 -13.453684 0 137600 -13.453684 -13.453684 4.7435467e-07 3.8387904e-06 2.4414135e-06 -4.8571399e-06 -13.453684 0 137700 -13.453684 -13.453684 5.5122771e-09 -1.2981725e-08 -9.3046894e-09 3.8823245e-08 -13.453684 0 137703 -13.453684 -13.453684 -1.2922979e-10 4.1290426e-09 -5.0158229e-09 4.9909098e-10 -13.453684 0 Loop time of 4.56893 on 1 procs for 713 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4521731622 -13.4536843271 -13.4536843271 Force two-norm initial, final = 0.187205 2.40112e-11 Force max component initial, final = 0.183415 1.6287e-11 Final line search alpha, max atom move = 0.5 8.14348e-12 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3933 | 4.3933 | 4.3933 | 0.0 | 96.16 Neigh | 0.038374 | 0.038374 | 0.038374 | 0.0 | 0.84 Comm | 0.036407 | 0.036407 | 0.036407 | 0.0 | 0.80 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.02 Other | | 0.09988 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137703 -13.442699 -13.442699 17.196268 -0.64551957 -0.39460983 52.628934 -13.442699 0 137800 -13.443999 -13.443999 -0.83819133 -0.73637029 0.4389811 -2.2171848 -13.443999 0 137900 -13.444005 -13.444005 -0.21596438 -0.5877214 -0.26855567 0.20838392 -13.444005 0 138000 -13.444007 -13.444007 0.3472679 0.47176019 0.29386877 0.27617474 -13.444007 0 138100 -13.444009 -13.444009 -0.087758125 -0.15086112 -0.02745354 -0.084959712 -13.444009 0 138200 -13.44401 -13.44401 0.02562709 0.084996515 -0.028256478 0.020141233 -13.44401 0 138300 -13.44401 -13.44401 0.00046070529 -0.03341695 0.037496728 -0.0026976618 -13.44401 0 138400 -13.44401 -13.44401 -0.0099546581 0.0056466725 -0.03046214 -0.0050485066 -13.44401 0 138500 -13.44401 -13.44401 0.001789591 0.0027904113 0.001667179 0.0009111826 -13.44401 0 138600 -13.44401 -13.44401 0.00098022602 0.00013692625 0.00053244973 0.0022713021 -13.44401 0 138700 -13.44401 -13.44401 -2.8049174e-05 -0.00053625269 -0.00013241496 0.00058452013 -13.44401 0 138800 -13.44401 -13.44401 -3.4261838e-05 -7.2402195e-05 -6.5939688e-05 3.5556369e-05 -13.44401 0 138900 -13.44401 -13.44401 1.2612243e-05 1.0042017e-05 1.4108933e-05 1.3685778e-05 -13.44401 0 139000 -13.44401 -13.44401 -2.0904781e-09 2.6796698e-09 -2.7821907e-09 -6.1689134e-09 -13.44401 0 139039 -13.44401 -13.44401 -3.9354055e-10 -4.5989995e-10 -3.2833842e-10 -3.9238329e-10 -13.44401 0 Loop time of 8.36475 on 1 procs for 1336 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 = -13.4426990818 -13.4440097724 -13.4440097724 Force two-norm initial, final = 0.174285 2.7449e-12 Force max component initial, final = 0.170902 1.49448e-12 Final line search alpha, max atom move = 1 1.49448e-12 Iterations, force evaluations = 1336 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0814 | 8.0814 | 8.0814 | 0.0 | 96.61 Neigh | 0.034118 | 0.034118 | 0.034118 | 0.0 | 0.41 Comm | 0.064687 | 0.064687 | 0.064687 | 0.0 | 0.77 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.02 Other | | 0.1829 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 139039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139039 -13.43443 -13.43443 15.371523 -1.3398867 -0.055494528 47.50995 -13.43443 0 139100 -13.43546 -13.43546 0.31372952 0.12604595 0.81354729 0.0015953187 -13.43546 0 139200 -13.435482 -13.435482 -0.23331169 -0.15713158 -0.46888129 -0.073922203 -13.435482 0 139300 -13.435483 -13.435483 -0.23535744 -0.3931063 -0.085270732 -0.22769529 -13.435483 0 139400 -13.435485 -13.435485 0.34109138 0.61553376 0.22174758 0.1859928 -13.435485 0 139500 -13.435486 -13.435486 -0.0037160891 -0.0040397004 -0.006505699 -0.00060286804 -13.435486 0 139600 -13.435486 -13.435486 -0.0021658236 0.0014877378 -0.00556484 -0.0024203686 -13.435486 0 139700 -13.435486 -13.435486 8.9006853e-05 0.00096260816 -0.00058544872 -0.00011013888 -13.435486 0 139755 -13.435486 -13.435486 -3.8437659e-07 -1.9614521e-06 -9.7103228e-07 1.7793546e-06 -13.435486 0 Loop time of 4.95436 on 1 procs for 716 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4344297585 -13.4354858845 -13.4354858845 Force two-norm initial, final = 0.157361 9.55083e-08 Force max component initial, final = 0.154371 2.0691e-08 Final line search alpha, max atom move = 0.5 1.03455e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7522 | 4.7522 | 4.7522 | 0.0 | 95.92 Neigh | 0.030147 | 0.030147 | 0.030147 | 0.0 | 0.61 Comm | 0.035692 | 0.035692 | 0.035692 | 0.0 | 0.72 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.02 Other | | 0.1354 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 139755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139755 -13.427348 -13.427348 13.234351 -1.8869606 0.12051081 41.469503 -13.427348 0 139800 -13.428107 -13.428107 1.2673178 0.84749185 2.4555685 0.49889308 -13.428107 0 139900 -13.428154 -13.428154 -0.00085769822 0.10276192 -0.18933552 0.084000505 -13.428154 0 140000 -13.428155 -13.428155 -0.10036536 -0.099788123 -0.10262566 -0.098682284 -13.428155 0 140100 -13.428156 -13.428156 0.20390272 0.10334936 -0.01961377 0.52797258 -13.428156 0 140200 -13.428156 -13.428156 0.0055443662 0.024150151 -0.0052624623 -0.0022545902 -13.428156 0 140300 -13.428156 -13.428156 0.0010565551 -0.0005728587 0.0040337765 -0.00029125238 -13.428156 0 140400 -13.428156 -13.428156 0.00014344576 0.00047370491 -3.5052958e-05 -8.3146783e-06 -13.428156 0 140461 -13.428156 -13.428156 -1.6758397e-07 1.10562e-05 1.5423281e-05 -2.6982233e-05 -13.428156 0 Loop time of 6.65807 on 1 procs for 706 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4273482982 -13.4281563106 -13.4281563106 Force two-norm initial, final = 0.137444 2.60304e-07 Force max component initial, final = 0.134818 8.77193e-08 Final line search alpha, max atom move = 0.5 4.38597e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4067 | 6.4067 | 6.4067 | 0.0 | 96.22 Neigh | 0.034883 | 0.034883 | 0.034883 | 0.0 | 0.52 Comm | 0.048285 | 0.048285 | 0.048285 | 0.0 | 0.73 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.01 Other | | 0.1672 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 140461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140461 -13.421412 -13.421412 11.068015 -2.1050341 0.12832648 35.180754 -13.421412 0 140500 -13.421964 -13.421964 0.4865944 2.2322243 1.7199236 -2.4923647 -13.421964 0 140600 -13.421998 -13.421998 -0.12330197 -0.1202647 -0.12618734 -0.12345389 -13.421998 0 140700 -13.421998 -13.421998 0.03258978 0.076638953 0.11385612 -0.09272573 -13.421998 0 140800 -13.421998 -13.421998 -0.018555669 -0.015680765 -0.019872842 -0.020113401 -13.421998 0 140900 -13.421998 -13.421998 0.0085323379 0.011914357 0.0091815078 0.0045011484 -13.421998 0 141000 -13.421998 -13.421998 0.0019366221 0.0027013681 0.00058176165 0.0025267365 -13.421998 0 141100 -13.421998 -13.421998 0.00090040991 -0.0065817553 0.0041863964 0.0050965887 -13.421998 0 141188 -13.421998 -13.421998 -6.1886025e-07 -4.5532542e-05 9.901045e-06 3.3774916e-05 -13.421998 0 Loop time of 8.34657 on 1 procs for 727 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4214120543 -13.4219983357 -13.4219983357 Force two-norm initial, final = 0.116692 7.00971e-07 Force max component initial, final = 0.11443 1.48171e-07 Final line search alpha, max atom move = 0.5 7.40854e-08 Iterations, force evaluations = 727 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0807 | 8.0807 | 8.0807 | 0.0 | 96.82 Neigh | 0.053868 | 0.053868 | 0.053868 | 0.0 | 0.65 Comm | 0.051957 | 0.051957 | 0.051957 | 0.0 | 0.62 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.01 Other | | 0.159 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 141188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141188 -13.416564 -13.416564 9.0813358 -1.9628004 0.26327511 28.943533 -13.416564 0 141200 -13.416885 -13.416885 -1.0082546 -1.1082136 -1.1103423 -0.80620797 -13.416885 0 141300 -13.416946 -13.416946 0.22392868 0.88175683 -0.10901884 -0.10095195 -13.416946 0 141400 -13.416966 -13.416966 0.033855058 -0.02749108 -0.052230813 0.18128707 -13.416966 0 141500 -13.416966 -13.416966 0.024537272 -0.09027149 0.06758061 0.096302696 -13.416966 0 141600 -13.416966 -13.416966 -0.0061135247 -0.0054186822 -0.0024761264 -0.010445765 -13.416966 0 141700 -13.416966 -13.416966 0.0024934214 0.0031433645 0.00059854607 0.0037383536 -13.416966 0 141800 -13.416966 -13.416966 -0.00019421961 -4.3233324e-05 -0.00017065703 -0.00036876849 -13.416966 0 141900 -13.416966 -13.416966 6.9336017e-05 6.699575e-05 0.0001122048 2.8807501e-05 -13.416966 0 142000 -13.416966 -13.416966 1.564809e-05 -1.4825383e-05 2.0304016e-05 4.1465636e-05 -13.416966 0 142100 -13.416966 -13.416966 -1.1450281e-06 8.3681842e-08 3.3271618e-06 -6.845928e-06 -13.416966 0 142200 -13.416966 -13.416966 -1.0827497e-07 -3.4254028e-08 -6.3971973e-07 3.4914886e-07 -13.416966 0 142300 -13.416966 -13.416966 3.1714787e-08 -4.5384141e-08 2.5955136e-09 1.3793299e-07 -13.416966 0 142400 -13.416966 -13.416966 3.8651006e-10 7.7925714e-10 3.2591906e-10 5.4353985e-11 -13.416966 0 142425 -13.416966 -13.416966 7.9300869e-12 -5.2278794e-11 8.5563361e-11 -9.4943062e-12 -13.416966 0 Loop time of 11.9508 on 1 procs for 1237 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4165643003 -13.4169660295 -13.4169660295 Force two-norm initial, final = 0.0960596 1.56331e-12 Force max component initial, final = 0.0941828 3.4257e-13 Final line search alpha, max atom move = 0.5 1.71285e-13 Iterations, force evaluations = 1237 2469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.538 | 11.538 | 11.538 | 0.0 | 96.55 Neigh | 0.042471 | 0.042471 | 0.042471 | 0.0 | 0.36 Comm | 0.073243 | 0.073243 | 0.073243 | 0.0 | 0.61 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.01 Other | | 0.2954 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 142425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142425 -13.412749 -13.412749 7.0539707 -1.9102035 0.27454443 22.797571 -13.412749 0 142500 -13.413 -13.413 1.0330471 0.13556319 1.3454909 1.618087 -13.413 0 142600 -13.413002 -13.413002 0.064918789 0.050431232 0.035213722 0.10911141 -13.413002 0 142700 -13.413002 -13.413002 -0.02637255 0.0017124368 -0.08023009 -0.00059999639 -13.413002 0 142800 -13.413002 -13.413002 -0.0026502225 -0.01565593 0.0043534293 0.0033518331 -13.413002 0 142900 -13.413002 -13.413002 -0.0014585545 0.0048306268 -0.0045584197 -0.0046478708 -13.413002 0 143000 -13.413002 -13.413002 -3.4335065e-05 -0.00020726004 -7.9197241e-05 0.00018345209 -13.413002 0 143100 -13.413002 -13.413002 -7.5463219e-05 -0.00029887292 -0.00011419704 0.0001866803 -13.413002 0 143141 -13.413002 -13.413002 5.9982605e-05 0.00012183768 4.8288464e-06 5.3281288e-05 -13.413002 0 Loop time of 6.68225 on 1 procs for 716 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4127493525 -13.4130021583 -13.4130021583 Force two-norm initial, final = 0.0757614 6.56917e-07 Force max component initial, final = 0.0742108 3.96733e-07 Final line search alpha, max atom move = 0.5 1.98366e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4433 | 6.4433 | 6.4433 | 0.0 | 96.42 Neigh | 0.024189 | 0.024189 | 0.024189 | 0.0 | 0.36 Comm | 0.063608 | 0.063608 | 0.063608 | 0.0 | 0.95 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.01 Other | | 0.1502 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143141 -13.40991 -13.40991 5.2051878 -1.4673742 0.15161304 16.931325 -13.40991 0 143200 -13.410048 -13.410048 -0.24722392 -0.31659297 -0.21415383 -0.21092495 -13.410048 0 143300 -13.410052 -13.410052 -0.02168843 -0.021666661 0.0033124515 -0.046711082 -13.410052 0 143400 -13.410052 -13.410052 -0.01431663 -0.024827709 -0.018536715 0.00041453268 -13.410052 0 143500 -13.410052 -13.410052 2.0247749e-06 0.0017007794 0.00027047541 -0.0019651805 -13.410052 0 143594 -13.410052 -13.410052 0.00077074777 0.0011321288 0.0008241002 0.00035601428 -13.410052 0 Loop time of 4.95505 on 1 procs for 453 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4099101137 -13.4100516583 -13.4100516583 Force two-norm initial, final = 0.056282 4.78667e-06 Force max component initial, final = 0.0551309 3.68726e-06 Final line search alpha, max atom move = 1 3.68726e-06 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7938 | 4.7938 | 4.7938 | 0.0 | 96.75 Neigh | 0.012141 | 0.012141 | 0.012141 | 0.0 | 0.25 Comm | 0.039126 | 0.039126 | 0.039126 | 0.0 | 0.79 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.01 Other | | 0.1093 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 143594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143594 -13.408006 -13.408006 3.451983 -0.9815083 0.15077651 11.186681 -13.408006 0 143600 -13.408048 -13.408048 -2.1172219 -1.407119 -1.1418588 -3.8026879 -13.408048 0 143700 -13.40807 -13.40807 0.071977121 0.22022483 -0.012704358 0.008410897 -13.40807 0 143800 -13.40807 -13.40807 0.036016023 -0.014330517 0.062214825 0.060163762 -13.40807 0 143900 -13.40807 -13.40807 -0.014328953 0.010742049 -0.057968465 0.0042395555 -13.40807 0 144000 -13.40807 -13.40807 -0.016814022 -0.010818922 -0.002149061 -0.037474082 -13.40807 0 144100 -13.40807 -13.40807 -0.00021859347 -4.2582099e-05 -0.00015764729 -0.00045555102 -13.40807 0 144197 -13.40807 -13.40807 -4.9065872e-05 2.6089508e-05 -2.3863866e-05 -0.00014942326 -13.40807 0 Loop time of 6.73433 on 1 procs for 603 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4080063733 -13.4080702099 -13.4080702099 Force two-norm initial, final = 0.0372053 6.07691e-07 Force max component initial, final = 0.0364335 4.86654e-07 Final line search alpha, max atom move = 1 4.86654e-07 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5141 | 6.5141 | 6.5141 | 0.0 | 96.73 Neigh | 0.0083008 | 0.0083008 | 0.0083008 | 0.0 | 0.12 Comm | 0.031824 | 0.031824 | 0.031824 | 0.0 | 0.47 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.01 Other | | 0.1793 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 144197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144197 -13.407019 -13.407019 1.8056678 -0.39058267 -0.069470054 5.8770562 -13.407019 0 144200 -13.40702 -13.40702 1.3002004 0.69058344 0.59623834 2.6137795 -13.40702 0 144300 -13.407036 -13.407036 -0.084774103 -0.1437572 0.12402564 -0.23459074 -13.407036 0 144400 -13.407037 -13.407037 -0.03302389 -0.013755789 -0.046884363 -0.038431518 -13.407037 0 144500 -13.407037 -13.407037 -0.010396724 -0.025592469 -0.0043504868 -0.001247216 -13.407037 0 144600 -13.407037 -13.407037 -0.0036936062 0.012561793 -0.013819175 -0.0098234362 -13.407037 0 144700 -13.407037 -13.407037 -0.00087660355 0.0014694604 -0.0026539761 -0.001445295 -13.407037 0 144800 -13.407037 -13.407037 -0.00015866837 -5.1527286e-05 -0.00026084009 -0.00016363774 -13.407037 0 144900 -13.407037 -13.407037 -5.1524562e-06 -6.2806957e-06 -1.0454584e-05 1.2779114e-06 -13.407037 0 144913 -13.407037 -13.407037 -1.6841059e-07 -3.1786502e-07 -7.5342641e-08 -1.120241e-07 -13.407037 0 Loop time of 7.89061 on 1 procs for 716 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4070189127 -13.4070365414 -13.4070365414 Force two-norm initial, final = 0.0195097 7.26774e-09 Force max component initial, final = 0.0191436 1.22969e-09 Final line search alpha, max atom move = 0.5 6.14847e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6692 | 7.6692 | 7.6692 | 0.0 | 97.19 Neigh | 0.0069067 | 0.0069067 | 0.0069067 | 0.0 | 0.09 Comm | 0.057348 | 0.057348 | 0.057348 | 0.0 | 0.73 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.01 Other | | 0.1561 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 144913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144913 -13.406932 -13.406932 0.15271961 -0.14068688 0.02183725 0.57700847 -13.406932 0 145000 -13.406932 -13.406932 -0.0020322908 -0.0031433832 -0.0012717631 -0.0016817261 -13.406932 0 145100 -13.406932 -13.406932 5.2330065e-06 7.7865448e-05 6.3017979e-05 -0.00012518441 -13.406932 0 145200 -13.406932 -13.406932 3.1075487e-05 5.0629273e-05 1.5858185e-05 2.6739002e-05 -13.406932 0 145268 -13.406932 -13.406932 2.0630382e-08 -2.4133359e-08 4.379446e-08 4.2230044e-08 -13.406932 0 Loop time of 3.84452 on 1 procs for 355 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4069319239 -13.4069321126 -13.4069321126 Force two-norm initial, final = 0.00197107 1.3737e-08 Force max component initial, final = 0.00187967 3.34143e-09 Final line search alpha, max atom move = 0.5 1.67071e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6996 | 3.6996 | 3.6996 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049717 | 0.049717 | 0.049717 | 0.0 | 1.29 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.01 Other | | 0.09469 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145268 -13.407736 -13.407736 -1.3813081 0.46842864 -0.11606506 -4.4962878 -13.407736 0 145300 -13.407746 -13.407746 -0.015321552 -0.082945524 -0.10045815 0.13743901 -13.407746 0 145400 -13.407747 -13.407747 -0.0017996472 0.0055461167 -0.0098246444 -0.001120414 -13.407747 0 145500 -13.407747 -13.407747 0.0027585084 0.0051478953 0.00034805755 0.0027795723 -13.407747 0 145600 -13.407747 -13.407747 -3.3955297e-05 5.1110478e-05 -5.5616222e-05 -9.7360147e-05 -13.407747 0 145633 -13.407747 -13.407747 1.2105355e-06 6.6154761e-07 2.2450592e-06 7.2499966e-07 -13.407747 0 Loop time of 4.14166 on 1 procs for 365 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4077358652 -13.4077465163 -13.4077465163 Force two-norm initial, final = 0.0149745 2.89667e-08 Force max component initial, final = 0.0146473 7.4205e-09 Final line search alpha, max atom move = 0.5 3.71025e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0081 | 4.0081 | 4.0081 | 0.0 | 96.78 Neigh | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.04 Comm | 0.018061 | 0.018061 | 0.018061 | 0.0 | 0.44 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.01 Other | | 0.1133 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 145633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145633 -13.409441 -13.409441 -2.8865425 0.78086297 -0.092384988 -9.3481054 -13.409441 0 145700 -13.409489 -13.409489 0.18747049 0.26513709 0.13824586 0.15902851 -13.409489 0 145800 -13.409489 -13.409489 0.0025985761 0.010789784 0.0036942824 -0.0066883379 -13.409489 0 145900 -13.409489 -13.409489 -2.3195077e-07 8.3235154e-05 0.00015592851 -0.00023985952 -13.409489 0 146000 -13.409489 -13.409489 -0.00011837749 -0.00019089846 -1.3813442e-05 -0.00015042056 -13.409489 0 146100 -13.409489 -13.409489 9.3331774e-06 1.6351683e-05 4.6243566e-06 7.023492e-06 -13.409489 0 146200 -13.409489 -13.409489 1.024787e-08 1.4783771e-07 -6.8833531e-08 -4.8260572e-08 -13.409489 0 146234 -13.409489 -13.409489 4.9390737e-09 -1.0597295e-08 1.7960854e-08 7.4536625e-09 -13.409489 0 Loop time of 5.77231 on 1 procs for 601 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 = -13.4094409753 -13.4094889707 -13.4094889707 Force two-norm initial, final = 0.0310827 1.60971e-10 Force max component initial, final = 0.0304508 5.84993e-11 Final line search alpha, max atom move = 1 5.84993e-11 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.537 | 5.537 | 5.537 | 0.0 | 95.92 Neigh | 0.011909 | 0.011909 | 0.011909 | 0.0 | 0.21 Comm | 0.046924 | 0.046924 | 0.046924 | 0.0 | 0.81 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.01 Other | | 0.1756 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 146234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146234 -13.412081 -13.412081 -4.4190063 1.1845592 -0.074666018 -14.366912 -13.412081 0 146300 -13.412192 -13.412192 0.77677624 0.77652562 1.0575942 0.49620893 -13.412192 0 146400 -13.412194 -13.412194 -0.0047237011 -0.19118469 -0.020657524 0.19767111 -13.412194 0 146500 -13.412194 -13.412194 0.04118683 0.1377136 0.071421028 -0.085574137 -13.412194 0 146600 -13.412194 -13.412194 0.061603038 0.075757784 0.048609982 0.060441347 -13.412194 0 146700 -13.412195 -13.412195 -0.0028865703 -0.0061589483 -0.011299417 0.0087986548 -13.412195 0 146800 -13.412195 -13.412195 -0.0003683606 -0.00032371221 -0.00047101823 -0.00031035135 -13.412195 0 146900 -13.412195 -13.412195 -6.287542e-06 -2.8545743e-05 2.8345366e-06 6.8485809e-06 -13.412195 0 146940 -13.412195 -13.412195 -7.5921462e-09 -1.7778211e-09 -8.1238563e-09 -1.2874761e-08 -13.412195 0 Loop time of 6.56423 on 1 procs for 706 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4120810573 -13.4121946201 -13.4121946201 Force two-norm initial, final = 0.0477436 7.07899e-09 Force max component initial, final = 0.0467931 1.32113e-09 Final line search alpha, max atom move = 0.5 6.60566e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3763 | 6.3763 | 6.3763 | 0.0 | 97.14 Neigh | 0.013867 | 0.013867 | 0.013867 | 0.0 | 0.21 Comm | 0.046633 | 0.046633 | 0.046633 | 0.0 | 0.71 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.01 Other | | 0.1264 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 146940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146940 -13.415694 -13.415694 -6.0909832 1.4057755 -0.36713581 -19.311589 -13.415694 0 147000 -13.415892 -13.415892 -0.59073058 -1.5717342 0.79782511 -0.99828266 -13.415892 0 147100 -13.415902 -13.415902 -0.0038808011 0.0073735117 0.067176766 -0.086192681 -13.415902 0 147200 -13.415902 -13.415902 0.093479312 0.12459292 0.092747776 0.063097235 -13.415902 0 147300 -13.415902 -13.415902 -0.0042652574 0.0071185856 0.010339088 -0.030253446 -13.415902 0 147400 -13.415903 -13.415903 -0.0036393527 -0.015643828 0.013382612 -0.0086568423 -13.415903 0 147500 -13.415903 -13.415903 -0.0011388732 -0.0012248905 0.0012083703 -0.0034000994 -13.415903 0 147600 -13.415903 -13.415903 -0.0005565137 -0.0013341091 0.0014204173 -0.0017558493 -13.415903 0 147700 -13.415903 -13.415903 0.0014506152 0.0019483927 0.0024855566 -8.210383e-05 -13.415903 0 147800 -13.415903 -13.415903 0.00047568797 0.00049895718 0.00047246213 0.00045564459 -13.415903 0 147900 -13.415903 -13.415903 0.00086005877 0.00064960713 0.00047849173 0.0014520774 -13.415903 0 147997 -13.415903 -13.415903 -6.9470829e-08 2.2655103e-07 -1.807569e-07 -2.5420662e-07 -13.415903 0 Loop time of 11.2777 on 1 procs for 1057 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4156941243 -13.4159025037 -13.4159025037 Force two-norm initial, final = 0.0641279 1.63309e-07 Force max component initial, final = 0.0628852 5.13733e-08 Final line search alpha, max atom move = 0.5 2.56866e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 96.36 Neigh | 0.031581 | 0.031581 | 0.031581 | 0.0 | 0.28 Comm | 0.097001 | 0.097001 | 0.097001 | 0.0 | 0.86 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.01 Other | | 0.2808 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 34 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 : 147997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147997 -13.420331 -13.420331 -7.5275967 1.6486467 -0.19158987 -24.039847 -13.420331 0 148000 -13.420353 -13.420353 1.7814858 -5.2205045 -2.4868079 13.05177 -13.420353 0 148100 -13.420659 -13.420659 0.019228478 0.50481231 0.18884272 -0.6359696 -13.420659 0 148200 -13.420661 -13.420661 0.00011062497 0.0019784468 -0.0049499039 0.003303332 -13.420661 0 148300 -13.420661 -13.420661 6.2941586e-05 -0.00090504659 0.00093680183 0.00015706951 -13.420661 0 148353 -13.420661 -13.420661 0.00022904303 0.00022955234 0.00023429837 0.00022327838 -13.420661 0 Loop time of 3.61262 on 1 procs for 356 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4203306203 -13.4206613669 -13.4206613669 Force two-norm initial, final = 0.0797954 1.47294e-06 Force max component initial, final = 0.0782603 7.6251e-07 Final line search alpha, max atom move = 0.5 3.81255e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4493 | 3.4493 | 3.4493 | 0.0 | 95.48 Neigh | 0.025877 | 0.025877 | 0.025877 | 0.0 | 0.72 Comm | 0.070719 | 0.070719 | 0.070719 | 0.0 | 1.96 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.01 Other | | 0.06627 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148353 -13.426049 -13.426049 -8.9748621 1.8176187 -0.063223985 -28.678981 -13.426049 0 148400 -13.426488 -13.426488 -1.3430472 3.1201821 -1.4981922 -5.6511313 -13.426488 0 148500 -13.42653 -13.42653 0.053875817 0.04833426 0.057278445 0.056014745 -13.42653 0 148600 -13.426531 -13.426531 0.031938077 0.011807771 0.033496216 0.050510244 -13.426531 0 148700 -13.426531 -13.426531 0.0030479226 0.00054356931 0.0085779646 2.2233831e-05 -13.426531 0 148800 -13.426531 -13.426531 -0.0029095946 0.0037232916 -0.010080937 -0.0023711387 -13.426531 0 148900 -13.426531 -13.426531 -1.4198411e-06 2.7547938e-06 -3.1110276e-06 -3.9032897e-06 -13.426531 0 149000 -13.426531 -13.426531 -8.5482509e-08 -2.4993217e-07 -1.0656659e-08 4.1412993e-09 -13.426531 0 149100 -13.426531 -13.426531 -7.7536191e-10 -6.9881892e-10 -6.2208988e-10 -1.0051769e-09 -13.426531 0 149119 -13.426531 -13.426531 -2.0243958e-10 5.5978105e-10 -8.66859e-10 -3.0024079e-10 -13.426531 0 Loop time of 7.44092 on 1 procs for 766 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 = -13.4260490412 -13.4265311117 -13.4265311117 Force two-norm initial, final = 0.0951584 3.66344e-12 Force max component initial, final = 0.0933306 2.82001e-12 Final line search alpha, max atom move = 1 2.82001e-12 Iterations, force evaluations = 766 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1866 | 7.1866 | 7.1866 | 0.0 | 96.58 Neigh | 0.041909 | 0.041909 | 0.041909 | 0.0 | 0.56 Comm | 0.053159 | 0.053159 | 0.053159 | 0.0 | 0.71 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.01 Other | | 0.1582 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48079 ave 48079 max 48079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48079 Ave neighs/atom = 414.474 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 : 149119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149119 -13.432903 -13.432903 -10.69751 1.5247309 -0.29728725 -33.319973 -13.432903 0 149200 -13.433559 -13.433559 1.6826213 2.3840987 2.5901074 0.073657852 -13.433559 0 149300 -13.433566 -13.433566 -0.013270024 -0.023627248 0.056552008 -0.072734832 -13.433566 0 149400 -13.433566 -13.433566 0.036405071 0.042612628 0.061365023 0.0052375614 -13.433566 0 149500 -13.433567 -13.433567 -0.03053806 -0.03971462 -0.047421142 -0.0044784191 -13.433567 0 149600 -13.433567 -13.433567 0.0021151612 0.0014730281 -0.00013252862 0.0050049842 -13.433567 0 149700 -13.433567 -13.433567 -0.0015622108 -0.0019930103 -0.0024002647 -0.00029335732 -13.433567 0 149800 -13.433567 -13.433567 8.0534457e-05 0.0002680239 0.00010068138 -0.0001271019 -13.433567 0 149830 -13.433567 -13.433567 -1.6188318e-08 -1.7109191e-05 -3.1396805e-05 4.8457431e-05 -13.433567 0 Loop time of 7.14681 on 1 procs for 711 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4329026795 -13.4335667493 -13.4335667493 Force two-norm initial, final = 0.110444 2.13733e-07 Force max component initial, final = 0.10839 1.57632e-07 Final line search alpha, max atom move = 0.5 7.8816e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.827 | 6.827 | 6.827 | 0.0 | 95.52 Neigh | 0.082884 | 0.082884 | 0.082884 | 0.0 | 1.16 Comm | 0.069381 | 0.069381 | 0.069381 | 0.0 | 0.97 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.01 Other | | 0.1666 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 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 : 149830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149830 -13.440928 -13.440928 -12.135764 1.1507634 -0.0364581 -37.521599 -13.440928 0 149900 -13.441763 -13.441763 0.5477173 0.83321693 1.0121561 -0.20222111 -13.441763 0 150000 -13.441791 -13.441791 0.086366379 0.070176114 0.092221433 0.096701591 -13.441791 0 150100 -13.441791 -13.441791 -0.00012487947 -0.017538089 -0.016404919 0.03356837 -13.441791 0 150200 -13.441791 -13.441791 -0.1102836 -0.044880449 -0.069922375 -0.21604799 -13.441791 0 150300 -13.441791 -13.441791 0.0017908761 0.0036066806 0.001856568 -9.0620331e-05 -13.441791 0 150400 -13.441791 -13.441791 -0.0033487842 -0.00220207 -0.0015834932 -0.0062607893 -13.441791 0 150500 -13.441791 -13.441791 1.6910837e-05 1.8566078e-05 2.6144006e-05 6.0224267e-06 -13.441791 0 150536 -13.441791 -13.441791 8.7491361e-09 -5.4437636e-07 -5.6757971e-07 1.1382035e-06 -13.441791 0 Loop time of 8.21424 on 1 procs for 706 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.440927793 -13.4417914777 -13.4417914777 Force two-norm initial, final = 0.124295 1.31383e-08 Force max component initial, final = 0.121999 3.70085e-09 Final line search alpha, max atom move = 0.5 1.85042e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9048 | 7.9048 | 7.9048 | 0.0 | 96.23 Neigh | 0.073465 | 0.073465 | 0.073465 | 0.0 | 0.89 Comm | 0.068852 | 0.068852 | 0.068852 | 0.0 | 0.84 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.01 Other | | 0.1661 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 150536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150536 -13.450099 -13.450099 -13.523967 0.45608802 0.19025085 -41.218239 -13.450099 0 150600 -13.451139 -13.451139 2.9310251 4.5751757 1.3564111 2.8614885 -13.451139 0 150700 -13.45117 -13.45117 0.33665655 0.61246843 -0.40009496 0.79759617 -13.45117 0 150800 -13.451171 -13.451171 -0.017958836 0.047218192 -0.20305555 0.10196085 -13.451171 0 150900 -13.451172 -13.451172 0.064073909 0.13676796 0.18829532 -0.13284154 -13.451172 0 151000 -13.451172 -13.451172 -0.029825039 0.0039022496 -0.027723538 -0.065653827 -13.451172 0 151100 -13.451172 -13.451172 -0.0096945181 -0.03095814 0.0083230863 -0.0064485008 -13.451172 0 151200 -13.451172 -13.451172 -0.0029553533 -0.0011345176 -0.0021545752 -0.0055769671 -13.451172 0 151300 -13.451172 -13.451172 0.00016122999 0.00022763484 0.00023269715 2.3357995e-05 -13.451172 0 151400 -13.451172 -13.451172 2.875981e-05 -2.2627428e-05 2.9809686e-05 7.9097171e-05 -13.451172 0 151500 -13.451172 -13.451172 1.1546137e-06 1.4602901e-06 -6.3616973e-07 2.6397208e-06 -13.451172 0 151598 -13.451172 -13.451172 -4.5624117e-09 -6.6817827e-09 -3.0941807e-09 -3.9112718e-09 -13.451172 0 Loop time of 12.8148 on 1 procs for 1062 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4500994527 -13.4511717216 -13.4511717216 Force two-norm initial, final = 0.136483 3.0874e-11 Force max component initial, final = 0.133946 2.16989e-11 Final line search alpha, max atom move = 0.5 1.08494e-11 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.44 | 12.44 | 12.44 | 0.0 | 97.07 Neigh | 0.079892 | 0.079892 | 0.079892 | 0.0 | 0.62 Comm | 0.07349 | 0.07349 | 0.07349 | 0.0 | 0.57 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.01 Other | | 0.22 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 151598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151598 -13.46031 -13.46031 -14.666316 -0.61854061 0.59404277 -43.974449 -13.46031 0 151600 -13.460366 -13.460366 -4.5491723 -6.1206111 -6.2988376 -1.2280682 -13.460366 0 151700 -13.461538 -13.461538 -0.25797202 -0.40564926 -0.075896991 -0.29236982 -13.461538 0 151800 -13.461554 -13.461554 -0.079042334 -0.012858143 -0.11576149 -0.10850737 -13.461554 0 151900 -13.461554 -13.461554 -0.0076704858 0.071842172 -0.048410167 -0.046443463 -13.461554 0 152000 -13.461555 -13.461555 -0.0011579043 0.0020592936 -0.012762035 0.0072290283 -13.461555 0 152100 -13.461555 -13.461555 0.0021091602 0.0021199504 0.0013101824 0.0028973478 -13.461555 0 152200 -13.461555 -13.461555 -0.0008803175 -0.0029792802 -0.0017667905 0.0021051183 -13.461555 0 152300 -13.461555 -13.461555 6.1472942e-05 1.7521688e-05 6.6596428e-05 0.00010030071 -13.461555 0 152386 -13.461555 -13.461555 1.1245917e-06 -1.6510152e-06 1.3266721e-05 -8.241931e-06 -13.461555 0 Loop time of 7.03949 on 1 procs for 788 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 = -13.4603097737 -13.4615546063 -13.4615546063 Force two-norm initial, final = 0.145623 6.91547e-08 Force max component initial, final = 0.142819 4.30633e-08 Final line search alpha, max atom move = 1 4.30633e-08 Iterations, force evaluations = 788 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7502 | 6.7502 | 6.7502 | 0.0 | 95.89 Neigh | 0.052037 | 0.052037 | 0.052037 | 0.0 | 0.74 Comm | 0.064964 | 0.064964 | 0.064964 | 0.0 | 0.92 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.01 Other | | 0.1712 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 152386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152386 -13.471212 -13.471212 -15.292801 -2.1268096 1.2794481 -45.031042 -13.471212 0 152400 -13.472284 -13.472284 1.8314447 1.2518751 0.98879637 3.2536628 -13.472284 0 152500 -13.472543 -13.472543 -0.20380351 0.22685975 -0.23894952 -0.59932076 -13.472543 0 152600 -13.472546 -13.472546 0.16890236 0.21652165 0.29488313 -0.0046976959 -13.472546 0 152700 -13.472547 -13.472547 0.010761232 -0.18353267 0.20129177 0.014524591 -13.472547 0 152800 -13.472547 -13.472547 0.0033337029 -0.0001317464 0.0054815115 0.0046513437 -13.472547 0 152900 -13.472547 -13.472547 0.0017658399 0.0047888359 0.001794364 -0.0012856802 -13.472547 0 153000 -13.472547 -13.472547 0.00060707525 -0.00038530942 0.00030963496 0.0018969002 -13.472547 0 153100 -13.472547 -13.472547 6.7431177e-06 5.2744022e-06 1.4791301e-07 1.4807038e-05 -13.472547 0 153200 -13.472547 -13.472547 -4.1361088e-06 4.2882082e-06 -1.4463851e-05 -2.2326839e-06 -13.472547 0 153233 -13.472547 -13.472547 2.6511614e-06 6.5348787e-06 -4.5030098e-06 5.9216154e-06 -13.472547 0 Loop time of 10.0429 on 1 procs for 847 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 = -13.4712118639 -13.4725470649 -13.4725470649 Force two-norm initial, final = 0.149318 3.86677e-08 Force max component initial, final = 0.146161 2.11952e-08 Final line search alpha, max atom move = 1 2.11952e-08 Iterations, force evaluations = 847 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6556 | 9.6556 | 9.6556 | 0.0 | 96.14 Neigh | 0.13321 | 0.13321 | 0.13321 | 0.0 | 1.33 Comm | 0.045631 | 0.045631 | 0.045631 | 0.0 | 0.45 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.01 Other | | 0.2072 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 153233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153233 -13.48218 -13.48218 -15.232096 -4.1907922 2.1541436 -43.659639 -13.48218 0 153300 -13.483433 -13.483433 -0.70759824 -0.35165054 -0.92556557 -0.8455786 -13.483433 0 153400 -13.483453 -13.483453 -0.18301534 0.046690541 -0.33751648 -0.25822008 -13.483453 0 153500 -13.483454 -13.483454 0.011461163 -0.0051407201 0.09747574 -0.057951532 -13.483454 0 153600 -13.483454 -13.483454 0.022473367 0.018512787 0.01519743 0.033709884 -13.483454 0 153700 -13.483455 -13.483455 -0.0024452423 -0.0033159896 -0.007098977 0.0030792398 -13.483455 0 153800 -13.483455 -13.483455 -9.9596404e-05 1.2310477e-05 1.4918647e-05 -0.00032601834 -13.483455 0 153900 -13.483455 -13.483455 7.9911953e-05 8.0421173e-05 0.00010480565 5.4509036e-05 -13.483455 0 153921 -13.483455 -13.483455 -0.00019400944 -0.00031968925 -0.00049714863 0.00023480958 -13.483455 0 Loop time of 7.96335 on 1 procs for 688 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 = -13.482179553 -13.4834545276 -13.4834545276 Force two-norm initial, final = 0.145356 2.06517e-06 Force max component initial, final = 0.141622 1.6117e-06 Final line search alpha, max atom move = 1 1.6117e-06 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5952 | 7.5952 | 7.5952 | 0.0 | 95.38 Neigh | 0.046307 | 0.046307 | 0.046307 | 0.0 | 0.58 Comm | 0.11515 | 0.11515 | 0.11515 | 0.0 | 1.45 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.01 Other | | 0.2057 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153921 -13.492192 -13.492192 -13.510449 -6.3008284 3.9686551 -38.199174 -13.492192 0 154000 -13.493163 -13.493163 -0.26640171 -0.16599688 -0.32526518 -0.30794306 -13.493163 0 154100 -13.493177 -13.493177 -0.0031748233 0.038138833 -0.0072336821 -0.040429621 -13.493177 0 154200 -13.493177 -13.493177 0.048400477 -0.014781685 0.060336643 0.099646472 -13.493177 0 154300 -13.493177 -13.493177 0.0048183788 -0.0055635483 0.017831713 0.0021869723 -13.493177 0 154400 -13.493177 -13.493177 0.0003122721 0.00012380207 0.00049741024 0.00031560399 -13.493177 0 154459 -13.493177 -13.493177 0.00010027684 -0.00057613112 0.00055787779 0.00031908385 -13.493177 0 Loop time of 5.6387 on 1 procs for 538 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4921923749 -13.4931774652 -13.4931774652 Force two-norm initial, final = 0.128791 2.80743e-06 Force max component initial, final = 0.123837 1.86674e-06 Final line search alpha, max atom move = 1 1.86674e-06 Iterations, force evaluations = 538 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4416 | 5.4416 | 5.4416 | 0.0 | 96.50 Neigh | 0.046209 | 0.046209 | 0.046209 | 0.0 | 0.82 Comm | 0.029855 | 0.029855 | 0.029855 | 0.0 | 0.53 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.01 Other | | 0.1203 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48299 ave 48299 max 48299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48299 Ave neighs/atom = 416.371 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154459 -13.499886 -13.499886 -10.294412 -8.5572238 6.3226497 -28.648662 -13.499886 0 154500 -13.500396 -13.500396 -0.21805321 -1.0812086 0.93166228 -0.50461329 -13.500396 0 154600 -13.500429 -13.500429 -0.026029373 -0.028662144 -0.015658348 -0.033767628 -13.500429 0 154700 -13.50043 -13.50043 -0.16032532 0.0047757714 -0.17375497 -0.31199674 -13.50043 0 154800 -13.500431 -13.500431 -0.012785487 -0.068217048 0.016292953 0.013567634 -13.500431 0 154900 -13.500431 -13.500431 0.00090768911 0.0098204792 0.010324227 -0.017421639 -13.500431 0 155000 -13.500431 -13.500431 -0.0020372721 -0.0023309866 -0.00016812946 -0.0036127002 -13.500431 0 155100 -13.500431 -13.500431 4.6077747e-05 0.00071034207 0.0001040642 -0.00067617303 -13.500431 0 155175 -13.500431 -13.500431 5.1870002e-07 5.3576038e-07 1.8547752e-06 -8.3443547e-07 -13.500431 0 Loop time of 7.48238 on 1 procs for 716 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4998856461 -13.50043143 -13.50043143 Force two-norm initial, final = 0.100942 7.86924e-08 Force max component initial, final = 0.0928298 1.83418e-08 Final line search alpha, max atom move = 0.5 9.17092e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2324 | 7.2324 | 7.2324 | 0.0 | 96.66 Neigh | 0.03851 | 0.03851 | 0.03851 | 0.0 | 0.51 Comm | 0.051037 | 0.051037 | 0.051037 | 0.0 | 0.68 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.01 Other | | 0.1594 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155175 -13.50406 -13.50406 -5.7464099 -10.385153 8.3733453 -15.227422 -13.50406 0 155200 -13.504182 -13.504182 -0.90827946 -2.8932599 0.45033265 -0.28191112 -13.504182 0 155300 -13.504212 -13.504212 0.069742768 0.21489091 0.50131887 -0.50698148 -13.504212 0 155400 -13.504213 -13.504213 0.12706156 0.14091749 0.077751674 0.16251552 -13.504213 0 155500 -13.504214 -13.504214 -0.016891401 -0.014572173 -0.0074043056 -0.028697723 -13.504214 0 155600 -13.504214 -13.504214 0.0010005598 -0.00035226332 0.0023924033 0.0009615393 -13.504214 0 155700 -13.504214 -13.504214 4.2852947e-05 -0.00017217463 3.4189579e-05 0.00026654389 -13.504214 0 155747 -13.504214 -13.504214 4.9829433e-06 3.8783038e-06 8.1140997e-06 2.9564265e-06 -13.504214 0 Loop time of 6.37111 on 1 procs for 572 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.504059882 -13.5042144936 -13.5042144936 Force two-norm initial, final = 0.0664073 1.36968e-07 Force max component initial, final = 0.0493241 2.78519e-08 Final line search alpha, max atom move = 0.5 1.3926e-08 Iterations, force evaluations = 572 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1675 | 6.1675 | 6.1675 | 0.0 | 96.80 Neigh | 0.048424 | 0.048424 | 0.048424 | 0.0 | 0.76 Comm | 0.031916 | 0.031916 | 0.031916 | 0.0 | 0.50 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.01 Other | | 0.1224 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 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 : 155747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155747 -13.504391 -13.504391 -0.59907711 -10.891703 10.365678 -1.271206 -13.504391 0 155800 -13.5044 -13.5044 -0.0038155974 -0.010031995 0.0063532611 -0.0077680586 -13.5044 0 155900 -13.5044 -13.5044 -0.00010216048 0.00030140442 -0.00042963124 -0.00017825462 -13.5044 0 156000 -13.5044 -13.5044 1.7272555e-05 -0.00024985772 -0.0001853124 0.00048698779 -13.5044 0 156100 -13.5044 -13.5044 2.1273034e-06 -1.5708986e-05 3.7116143e-05 -1.5025247e-05 -13.5044 0 156102 -13.5044 -13.5044 -3.3957378e-08 1.122359e-09 -8.1984222e-08 -2.101027e-08 -13.5044 0 Loop time of 3.30232 on 1 procs for 355 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5043910857 -13.5043999699 -13.5043999699 Force two-norm initial, final = 0.0488704 3.40495e-08 Force max component initial, final = 0.0352736 9.57339e-09 Final line search alpha, max atom move = 0.5 4.7867e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1749 | 3.1749 | 3.1749 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017509 | 0.017509 | 0.017509 | 0.0 | 0.53 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.01 Other | | 0.1094 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156102 -13.500887 -13.500887 5.5273295 1.113156 0.66540761 14.803425 -13.500887 0 156200 -13.501012 -13.501012 -0.064897167 -0.099749542 -0.05902614 -0.035915818 -13.501012 0 156300 -13.501013 -13.501013 -0.082255191 -0.10150779 -0.030377752 -0.11488004 -13.501013 0 156400 -13.501013 -13.501013 -0.010421519 0.058566342 -0.069092171 -0.020738728 -13.501013 0 156500 -13.501013 -13.501013 -0.0006600068 -0.028592198 0.037974974 -0.011362796 -13.501013 0 156600 -13.501013 -13.501013 0.0046234087 0.017256778 0.0027644198 -0.0061509715 -13.501013 0 156700 -13.501013 -13.501013 0.0042470206 0.0022795256 0.0062899103 0.0041716259 -13.501013 0 156800 -13.501013 -13.501013 0.0012675926 0.0023705719 -0.00030964103 0.0017418469 -13.501013 0 156900 -13.501013 -13.501013 4.9121381e-06 3.6270615e-05 1.4046195e-05 -3.5580396e-05 -13.501013 0 156918 -13.501013 -13.501013 -2.8969502e-05 -3.5342266e-05 -3.0339901e-05 -2.122634e-05 -13.501013 0 Loop time of 7.37583 on 1 procs for 816 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 = -13.500886731 -13.5010132884 -13.5010132884 Force two-norm initial, final = 0.0491795 1.85609e-07 Force max component initial, final = 0.0479411 1.14477e-07 Final line search alpha, max atom move = 1 1.14477e-07 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1646 | 7.1646 | 7.1646 | 0.0 | 97.14 Neigh | 0.010231 | 0.010231 | 0.010231 | 0.0 | 0.14 Comm | 0.040786 | 0.040786 | 0.040786 | 0.0 | 0.55 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.01 Other | | 0.1591 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 156918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156918 -13.497535 -13.497535 5.4359037 -9.2363012 10.423486 15.120526 -13.497535 0 157000 -13.497664 -13.497664 0.15718352 0.0080283576 -0.071469186 0.5349914 -13.497664 0 157100 -13.497669 -13.497669 0.055159064 -0.087512807 0.19034235 0.06264765 -13.497669 0 157200 -13.497669 -13.497669 -0.18109327 -0.3030691 -0.26258823 0.022377507 -13.497669 0 157300 -13.49767 -13.49767 -0.02994695 -0.039064564 -0.026982055 -0.023794231 -13.49767 0 157400 -13.49767 -13.49767 -0.041381941 -0.073215183 -0.026441764 -0.024488875 -13.49767 0 157500 -13.49767 -13.49767 -0.022696319 -0.036922413 -0.014319663 -0.016846881 -13.49767 0 157600 -13.49767 -13.49767 -0.012359974 -0.010581175 -0.01341316 -0.013085588 -13.49767 0 157700 -13.49767 -13.49767 -0.0017968787 -4.3434066e-06 -1.3122612e-05 -0.00537317 -13.49767 0 157800 -13.49767 -13.49767 -0.00026977809 0.0012203126 0.0010519627 -0.0030816097 -13.49767 0 157900 -13.49767 -13.49767 0.00022555648 0.00068836721 0.00068073399 -0.00069243176 -13.49767 0 157973 -13.49767 -13.49767 -7.3898806e-06 -1.3623967e-05 -1.3664222e-05 5.1185474e-06 -13.49767 0 Loop time of 9.47689 on 1 procs for 1055 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4975352053 -13.4976700931 -13.4976700931 Force two-norm initial, final = 0.0673612 1.95894e-07 Force max component initial, final = 0.048976 4.99823e-08 Final line search alpha, max atom move = 0.5 2.49911e-08 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2462 | 9.2462 | 9.2462 | 0.0 | 97.57 Neigh | 0.0071859 | 0.0071859 | 0.0071859 | 0.0 | 0.08 Comm | 0.052744 | 0.052744 | 0.052744 | 0.0 | 0.56 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.01 Other | | 0.1693 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 157973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157973 -13.492676 -13.492676 7.6365521 -8.1706642 10.028372 21.051949 -13.492676 0 158000 -13.492907 -13.492907 -1.6188432 -0.0097237371 -6.4110865 1.5642805 -13.492907 0 158100 -13.492928 -13.492928 -0.039114881 -0.10433827 -0.23189524 0.21888886 -13.492928 0 158200 -13.492933 -13.492933 0.088915784 0.10368618 0.32691216 -0.16385099 -13.492933 0 158300 -13.492935 -13.492935 -0.14713913 -0.28310796 0.18371674 -0.34202616 -13.492935 0 158400 -13.492936 -13.492936 0.015190523 0.040201652 0.0068401538 -0.0014702362 -13.492936 0 158500 -13.492936 -13.492936 -0.0010170756 -0.00048055205 -0.00090325612 -0.0016674185 -13.492936 0 158600 -13.492936 -13.492936 1.8834315e-06 5.6718512e-06 -9.3471587e-07 9.1315926e-07 -13.492936 0 158679 -13.492936 -13.492936 -2.2831022e-08 6.8091029e-08 -1.0243647e-08 -1.2634045e-07 -13.492936 0 Loop time of 7.39585 on 1 procs for 706 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4926763758 -13.4929358768 -13.4929358768 Force two-norm initial, final = 0.0813597 5.71531e-09 Force max component initial, final = 0.0681992 1.03541e-09 Final line search alpha, max atom move = 0.5 5.17703e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1017 | 7.1017 | 7.1017 | 0.0 | 96.02 Neigh | 0.074671 | 0.074671 | 0.074671 | 0.0 | 1.01 Comm | 0.060679 | 0.060679 | 0.060679 | 0.0 | 0.82 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.01 Other | | 0.1578 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 158679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158679 -13.487537 -13.487537 8.3104449 -7.0432428 9.0305208 22.944057 -13.487537 0 158700 -13.487794 -13.487794 -1.2606538 -0.53441515 -0.74335332 -2.5041929 -13.487794 0 158800 -13.487834 -13.487834 -0.073114004 0.4445167 -0.2778465 -0.38601222 -13.487834 0 158900 -13.487834 -13.487834 0.081142631 0.11299865 0.02112272 0.10930653 -13.487834 0 159000 -13.487834 -13.487834 -0.00016132389 -0.012879757 0.025040144 -0.012644358 -13.487834 0 159100 -13.487834 -13.487834 0.0027071917 0.0083309636 0.0064726767 -0.0066820652 -13.487834 0 159200 -13.487834 -13.487834 7.6407175e-05 0.00036688925 -0.0011610195 0.0010233518 -13.487834 0 159300 -13.487834 -13.487834 -6.8840393e-06 6.7368493e-06 -6.380982e-06 -2.1007985e-05 -13.487834 0 159400 -13.487834 -13.487834 -2.9373661e-08 4.7425059e-08 1.575303e-07 -2.9307634e-07 -13.487834 0 159405 -13.487834 -13.487834 -1.1717607e-09 -9.3461756e-08 6.6402134e-08 2.3544339e-08 -13.487834 0 Loop time of 9.21615 on 1 procs for 726 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4875365488 -13.4878342551 -13.4878342551 Force two-norm initial, final = 0.0845759 2.66343e-09 Force max component initial, final = 0.0743462 5.46315e-10 Final line search alpha, max atom move = 0.5 2.73158e-10 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8405 | 8.8405 | 8.8405 | 0.0 | 95.92 Neigh | 0.039223 | 0.039223 | 0.039223 | 0.0 | 0.43 Comm | 0.067144 | 0.067144 | 0.067144 | 0.0 | 0.73 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.016603 | 0.016603 | 0.016603 | 0.0 | 0.18 Other | | 0.2525 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 159405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159405 -13.482808 -13.482808 7.9909706 -5.5144684 7.7174749 21.769905 -13.482808 0 159500 -13.483063 -13.483063 -0.27999903 -0.9301106 -0.0021465689 0.092260078 -13.483063 0 159600 -13.48307 -13.48307 -0.019512506 -0.045070278 0.0014213794 -0.014888619 -13.48307 0 159700 -13.48307 -13.48307 -0.0027266268 -0.0071417833 -0.0035470632 0.0025089661 -13.48307 0 159800 -13.48307 -13.48307 -0.00072444189 0.0044777201 0.0021990802 -0.008850126 -13.48307 0 159900 -13.48307 -13.48307 8.1801674e-06 -0.0012618897 -0.0016807529 0.0029671831 -13.48307 0 160000 -13.48307 -13.48307 1.8384804e-05 6.4281483e-05 0.00017087786 -0.00018000493 -13.48307 0 160100 -13.48307 -13.48307 -5.0709041e-06 -5.0758677e-06 -2.826967e-05 1.8132825e-05 -13.48307 0 160111 -13.48307 -13.48307 -3.0040796e-08 -3.8952341e-08 -2.8540417e-08 -2.262963e-08 -13.48307 0 Loop time of 7.55602 on 1 procs for 706 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4828078272 -13.4830697104 -13.4830697104 Force two-norm initial, final = 0.078364 8.57821e-09 Force max component initial, final = 0.0705595 1.54445e-09 Final line search alpha, max atom move = 0.5 7.72227e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2594 | 7.2594 | 7.2594 | 0.0 | 96.07 Neigh | 0.039129 | 0.039129 | 0.039129 | 0.0 | 0.52 Comm | 0.069177 | 0.069177 | 0.069177 | 0.0 | 0.92 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.01 Other | | 0.1873 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 160111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160111 -13.478885 -13.478885 6.6402044 -4.1790441 5.891401 18.208256 -13.478885 0 160200 -13.479068 -13.479068 -0.087009272 -0.044300719 -0.081075852 -0.13565124 -13.479068 0 160300 -13.479069 -13.479069 0.074199195 0.14743821 0.18097959 -0.10582022 -13.479069 0 160400 -13.47907 -13.47907 -0.033031622 -0.051238881 -0.0050577794 -0.042798206 -13.47907 0 160500 -13.47907 -13.47907 0.01230923 0.043371896 -0.026068376 0.01962417 -13.47907 0 160600 -13.47907 -13.47907 0.00067435796 0.0041549446 -0.0010909813 -0.0010408894 -13.47907 0 160700 -13.47907 -13.47907 0.0013302827 0.0045434922 0.0017003418 -0.0022529858 -13.47907 0 160800 -13.47907 -13.47907 0.00082829247 0.0011158602 0.0019461626 -0.00057714541 -13.47907 0 160900 -13.47907 -13.47907 -0.00027137643 -0.00021464089 -0.00030159191 -0.00029789648 -13.47907 0 161000 -13.47907 -13.47907 -3.3571326e-06 -5.1191462e-06 -3.3171126e-06 -1.6351391e-06 -13.47907 0 161100 -13.47907 -13.47907 -1.9140365e-07 -3.4842002e-07 -4.1128356e-07 1.8549263e-07 -13.47907 0 161200 -13.47907 -13.47907 -5.0317757e-10 -3.2164877e-10 -8.839497e-11 -1.099489e-09 -13.47907 0 161264 -13.47907 -13.47907 -2.8786591e-10 -4.9974002e-10 5.3940582e-10 -9.0326353e-10 -13.47907 0 Loop time of 10.898 on 1 procs for 1153 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 = -13.4788853192 -13.4790697003 -13.4790697003 Force two-norm initial, final = 0.0646875 4.42384e-12 Force max component initial, final = 0.0590304 2.92825e-12 Final line search alpha, max atom move = 1 2.92825e-12 Iterations, force evaluations = 1153 2303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.586 | 10.586 | 10.586 | 0.0 | 97.13 Neigh | 0.012922 | 0.012922 | 0.012922 | 0.0 | 0.12 Comm | 0.074404 | 0.074404 | 0.074404 | 0.0 | 0.68 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.01 Other | | 0.2234 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 161264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161264 -13.475961 -13.475961 4.9214609 -3.0470846 4.189895 13.621572 -13.475961 0 161300 -13.47606 -13.47606 -1.1109415 0.90505522 -3.1069381 -1.1309416 -13.47606 0 161400 -13.476065 -13.476065 -0.010405292 0.091826509 -0.0088929449 -0.11414944 -13.476065 0 161500 -13.476065 -13.476065 -0.0021816315 -0.0029427771 -0.0037876476 0.00018553008 -13.476065 0 161600 -13.476065 -13.476065 4.5371995e-05 4.81617e-05 0.00010843537 -2.0481086e-05 -13.476065 0 161700 -13.476065 -13.476065 9.7329581e-05 5.8616161e-05 7.9862102e-05 0.00015351048 -13.476065 0 161800 -13.476065 -13.476065 1.7954944e-06 4.6493472e-06 1.3057332e-05 -1.2320196e-05 -13.476065 0 161900 -13.476065 -13.476065 -3.4089978e-07 -2.7117407e-07 -4.9104295e-07 -2.6048232e-07 -13.476065 0 161966 -13.476065 -13.476065 -2.9116264e-08 -3.1135373e-08 -2.8037291e-08 -2.8176128e-08 -13.476065 0 Loop time of 7.04019 on 1 procs for 702 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 = -13.475960845 -13.4760651531 -13.4760651531 Force two-norm initial, final = 0.048139 2.47013e-10 Force max component initial, final = 0.04417 1.00982e-10 Final line search alpha, max atom move = 1 1.00982e-10 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8207 | 6.8207 | 6.8207 | 0.0 | 96.88 Neigh | 0.007899 | 0.007899 | 0.007899 | 0.0 | 0.11 Comm | 0.037499 | 0.037499 | 0.037499 | 0.0 | 0.53 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.01 Other | | 0.173 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161966 -13.474141 -13.474141 3.1797608 -1.8841383 2.7658323 8.6575884 -13.474141 0 162000 -13.474181 -13.474181 0.019637704 -0.48881779 0.083870422 0.46386048 -13.474181 0 162100 -13.474183 -13.474183 -0.033501933 -0.017217454 -0.043246701 -0.040041646 -13.474183 0 162200 -13.474183 -13.474183 -0.018338206 -0.018855971 -0.0027210307 -0.033437616 -13.474183 0 162300 -13.474183 -13.474183 -0.027177544 -0.085748324 0.022196637 -0.017980946 -13.474183 0 162400 -13.474183 -13.474183 -0.0040008997 -0.015084161 -0.00096555338 0.0040470147 -13.474183 0 162500 -13.474183 -13.474183 0.0021208178 0.0012483993 0.00091263375 0.0042014205 -13.474183 0 162574 -13.474183 -13.474183 -2.9575309e-05 -5.3213754e-05 0.00014540076 -0.00018091293 -13.474183 0 Loop time of 7.215 on 1 procs for 608 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 = -13.4741413831 -13.4741830492 -13.4741830492 Force two-norm initial, final = 0.0306445 8.68981e-07 Force max component initial, final = 0.0280782 5.86728e-07 Final line search alpha, max atom move = 1 5.86728e-07 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.031 | 7.031 | 7.031 | 0.0 | 97.45 Neigh | 0.0084217 | 0.0084217 | 0.0084217 | 0.0 | 0.12 Comm | 0.048795 | 0.048795 | 0.048795 | 0.0 | 0.68 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.01 Other | | 0.1258 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 162574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162574 -13.473466 -13.473466 1.0580341 -0.91153571 0.91258046 3.1730577 -13.473466 0 162600 -13.473471 -13.473471 0.11135286 0.35570051 0.39811949 -0.41976142 -13.473471 0 162700 -13.473472 -13.473472 0.038076212 0.033531336 0.099821261 -0.019123962 -13.473472 0 162800 -13.473472 -13.473472 0.0063771011 -0.048300155 0.061932526 0.0054989321 -13.473472 0 162900 -13.473472 -13.473472 0.0028687717 -0.010262029 0.011570778 0.0072975661 -13.473472 0 163000 -13.473472 -13.473472 -0.005577534 -0.011393558 -0.0034728701 -0.0018661741 -13.473472 0 163100 -13.473472 -13.473472 0.0024586069 0.0018723491 0.0054132526 9.0218869e-05 -13.473472 0 163200 -13.473472 -13.473472 -0.00083254543 -0.0020499039 -0.00053884571 9.1113295e-05 -13.473472 0 163297 -13.473472 -13.473472 -1.7203471e-05 -3.8498456e-05 1.9686579e-05 -3.2798535e-05 -13.473472 0 Loop time of 8.8627 on 1 procs for 723 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4734661352 -13.4734720441 -13.4734720441 Force two-norm initial, final = 0.0113175 2.89103e-07 Force max component initial, final = 0.0102919 1.24877e-07 Final line search alpha, max atom move = 0.5 6.24385e-08 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5764 | 8.5764 | 8.5764 | 0.0 | 96.77 Neigh | 0.0039673 | 0.0039673 | 0.0039673 | 0.0 | 0.04 Comm | 0.054916 | 0.054916 | 0.054916 | 0.0 | 0.62 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.01 Other | | 0.2263 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 163297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163297 -13.473947 -13.473947 -0.80710223 0.52186347 -0.75014227 -2.1930279 -13.473947 0 163300 -13.473947 -13.473947 0.40283282 -0.4199619 0.81480423 0.81365613 -13.473947 0 163400 -13.47395 -13.47395 -0.0020507679 -0.0036996873 0.0053540338 -0.0078066503 -13.47395 0 163500 -13.47395 -13.47395 0.0033965388 0.0045844944 0.004124787 0.001480335 -13.47395 0 163600 -13.47395 -13.47395 1.7376377e-05 1.4927988e-05 -5.4795099e-05 9.1996241e-05 -13.47395 0 163657 -13.47395 -13.47395 -3.1559218e-09 5.6949888e-07 -1.0205966e-06 4.4162998e-07 -13.47395 0 Loop time of 4.14729 on 1 procs for 360 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4739471651 -13.4739496779 -13.4739496779 Force two-norm initial, final = 0.00782445 5.54438e-09 Force max component initial, final = 0.00711341 3.31038e-09 Final line search alpha, max atom move = 0.5 1.65519e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0278 | 4.0278 | 4.0278 | 0.0 | 97.12 Neigh | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.06 Comm | 0.046677 | 0.046677 | 0.046677 | 0.0 | 1.13 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.01 Other | | 0.06991 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 163657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163657 -13.475576 -13.475576 -2.4657688 1.7819014 -2.0935319 -7.0856758 -13.475576 0 163700 -13.475605 -13.475605 -0.36754381 -0.99556724 -0.28653162 0.17946745 -13.475605 0 163800 -13.475606 -13.475606 0.067417025 0.17589727 0.044550646 -0.018196844 -13.475606 0 163900 -13.475606 -13.475606 -0.0010746415 -0.013499711 -0.014249168 0.024524955 -13.475606 0 164000 -13.475606 -13.475606 -0.0053038171 -0.006785217 0.0053500921 -0.014476326 -13.475606 0 164100 -13.475606 -13.475606 0.00029204386 0.0038907183 -0.0017582599 -0.0012563268 -13.475606 0 164154 -13.475606 -13.475606 4.2548832e-07 -3.6871574e-05 -1.6566479e-06 3.9804687e-05 -13.475606 0 Loop time of 5.38922 on 1 procs for 497 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4755759115 -13.4756056195 -13.4756056195 Force two-norm initial, final = 0.0251019 2.19607e-07 Force max component initial, final = 0.0229828 1.29111e-07 Final line search alpha, max atom move = 0.5 6.45553e-08 Iterations, force evaluations = 497 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2238 | 5.2238 | 5.2238 | 0.0 | 96.93 Neigh | 0.010807 | 0.010807 | 0.010807 | 0.0 | 0.20 Comm | 0.033493 | 0.033493 | 0.033493 | 0.0 | 0.62 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.01 Other | | 0.1203 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 164154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164154 -13.47832 -13.47832 -4.4592846 2.347208 -3.6619392 -12.063123 -13.47832 0 164200 -13.478402 -13.478402 -0.3119335 -0.34563966 -0.41564299 -0.17451786 -13.478402 0 164300 -13.478404 -13.478404 0.29125539 0.52293401 0.024559538 0.32627261 -13.478404 0 164400 -13.478405 -13.478405 0.090973528 -0.0036487138 -0.10040001 0.37696931 -13.478405 0 164500 -13.478405 -13.478405 -0.083063904 -0.055272122 -0.057290556 -0.13662903 -13.478405 0 164600 -13.478406 -13.478406 0.0039734221 0.0071834427 0.0084366081 -0.0036997844 -13.478406 0 164700 -13.478406 -13.478406 0.00076972893 0.00010970209 -5.4198052e-05 0.0022536828 -13.478406 0 164800 -13.478406 -13.478406 -0.0019554643 -0.003698391 -0.0011664244 -0.0010015775 -13.478406 0 164900 -13.478406 -13.478406 -8.4096711e-06 -2.8511912e-06 -1.4805186e-06 -2.0897304e-05 -13.478406 0 165000 -13.478406 -13.478406 -3.1682415e-07 -1.2428077e-07 -1.0165005e-06 1.9030884e-07 -13.478406 0 165100 -13.478406 -13.478406 1.884691e-09 1.76221e-09 1.3561077e-09 2.5357552e-09 -13.478406 0 165163 -13.478406 -13.478406 -4.30406e-11 -4.2014583e-11 -3.1748274e-11 -5.5358943e-11 -13.478406 0 Loop time of 8.92387 on 1 procs for 1009 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 = -13.4783203747 -13.4784059742 -13.4784059742 Force two-norm initial, final = 0.0423398 2.63663e-13 Force max component initial, final = 0.0391241 1.79547e-13 Final line search alpha, max atom move = 1 1.79547e-13 Iterations, force evaluations = 1009 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6612 | 8.6612 | 8.6612 | 0.0 | 97.06 Neigh | 0.0086193 | 0.0086193 | 0.0086193 | 0.0 | 0.10 Comm | 0.051277 | 0.051277 | 0.051277 | 0.0 | 0.57 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.01 Other | | 0.2014 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 165163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165163 -13.482079 -13.482079 -5.7781463 3.6959216 -5.0298981 -16.000463 -13.482079 0 165200 -13.482226 -13.482226 -2.5226394 -1.8628421 -4.0150742 -1.690002 -13.482226 0 165300 -13.482235 -13.482235 -0.049201423 -0.086473387 -0.068384369 0.0072534864 -13.482235 0 165400 -13.482235 -13.482235 0.011839827 -0.01248581 -0.02056831 0.068573602 -13.482235 0 165500 -13.482235 -13.482235 0.11501119 0.17546212 0.14036762 0.029203833 -13.482235 0 165600 -13.482236 -13.482236 0.0024688964 0.0043225451 0.0028564923 0.00022765174 -13.482236 0 165700 -13.482236 -13.482236 0.00010988623 0.00095271218 0.00011194936 -0.00073500286 -13.482236 0 165800 -13.482236 -13.482236 -2.103307e-05 -3.2374504e-05 9.5101901e-06 -4.0234896e-05 -13.482236 0 165879 -13.482236 -13.482236 -1.6752e-06 -2.9442453e-06 -2.6777302e-07 -1.8135816e-06 -13.482236 0 Loop time of 6.37552 on 1 procs for 716 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4820786758 -13.482235614 -13.482235614 Force two-norm initial, final = 0.0567174 1.28381e-08 Force max component initial, final = 0.0518859 9.54498e-09 Final line search alpha, max atom move = 0.5 4.77249e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1374 | 6.1374 | 6.1374 | 0.0 | 96.27 Neigh | 0.027156 | 0.027156 | 0.027156 | 0.0 | 0.43 Comm | 0.052019 | 0.052019 | 0.052019 | 0.0 | 0.82 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.013105 | 0.013105 | 0.013105 | 0.0 | 0.21 Other | | 0.1457 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 Neighbor list builds = 14 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 : 165879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165879 -13.486662 -13.486662 -6.9910701 4.7610467 -6.4849772 -19.24928 -13.486662 0 165900 -13.486863 -13.486863 0.082663155 -0.42848942 0.22760477 0.44887411 -13.486863 0 166000 -13.486892 -13.486892 0.032832176 -0.002220931 0.087765063 0.012952397 -13.486892 0 166100 -13.486892 -13.486892 0.12607945 0.12348398 0.1295362 0.12521818 -13.486892 0 166200 -13.486892 -13.486892 0.00039571144 -0.0097915786 0.0029593178 0.0080193951 -13.486892 0 166300 -13.486892 -13.486892 -0.0018061499 -0.0020981436 0.0084948287 -0.011815135 -13.486892 0 166400 -13.486892 -13.486892 -0.00043593252 0.0010498157 0.00025487713 -0.0026124904 -13.486892 0 166500 -13.486892 -13.486892 2.1435243e-05 0.00031562673 -7.7369862e-05 -0.00017395114 -13.486892 0 166600 -13.486892 -13.486892 1.0083063e-05 5.702143e-06 1.0888723e-06 2.3458174e-05 -13.486892 0 166700 -13.486892 -13.486892 2.9006934e-06 6.6403487e-06 5.1785476e-06 -3.1168161e-06 -13.486892 0 166800 -13.486892 -13.486892 -5.4491979e-06 -2.664139e-06 -5.3230035e-06 -8.3604511e-06 -13.486892 0 166900 -13.486892 -13.486892 -1.0666012e-06 -2.2918477e-06 -4.3884901e-06 3.4805342e-06 -13.486892 0 166936 -13.486892 -13.486892 -2.5917068e-10 7.7561943e-09 -7.3019584e-09 -1.231748e-09 -13.486892 0 Loop time of 9.98384 on 1 procs for 1057 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4866615048 -13.4868924401 -13.4868924401 Force two-norm initial, final = 0.0688646 1.57728e-09 Force max component initial, final = 0.0624085 3.70079e-10 Final line search alpha, max atom move = 0.5 1.85039e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6591 | 9.6591 | 9.6591 | 0.0 | 96.75 Neigh | 0.019008 | 0.019008 | 0.019008 | 0.0 | 0.19 Comm | 0.064033 | 0.064033 | 0.064033 | 0.0 | 0.64 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.01 Other | | 0.2403 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 18 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 : 166936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166936 -13.491731 -13.491731 -7.4968147 6.0230622 -7.7730052 -20.740501 -13.491731 0 167000 -13.492 -13.492 1.2028677 -0.70816928 3.9521679 0.36460443 -13.492 0 167100 -13.492006 -13.492006 0.0024087408 0.00081436794 0.016249339 -0.0098374845 -13.492006 0 167200 -13.492006 -13.492006 -0.022916036 -0.022083669 -0.026619689 -0.020044751 -13.492006 0 167291 -13.492006 -13.492006 8.9629795e-08 6.9898087e-07 -1.5219471e-06 1.0918556e-06 -13.492006 0 Loop time of 4.49823 on 1 procs for 355 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.491731059 -13.4920060969 -13.4920060969 Force two-norm initial, final = 0.0757231 2.64027e-07 Force max component initial, final = 0.0672269 6.41091e-08 Final line search alpha, max atom move = 0.5 3.20546e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3457 | 4.3457 | 4.3457 | 0.0 | 96.61 Neigh | 0.049317 | 0.049317 | 0.049317 | 0.0 | 1.10 Comm | 0.04516 | 0.04516 | 0.04516 | 0.0 | 1.00 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.01 Other | | 0.05752 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 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 : 167291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167291 -13.496679 -13.496679 -7.3381926 7.1025171 -8.9125323 -20.204563 -13.496679 0 167300 -13.496849 -13.496849 -0.7440549 -0.63577694 -0.52120027 -1.0751875 -13.496849 0 167400 -13.496937 -13.496937 -0.69919377 -0.28602039 -1.1243479 -0.68721299 -13.496937 0 167500 -13.496938 -13.496938 -0.017817613 -0.031686143 -0.042586933 0.020820236 -13.496938 0 167600 -13.496938 -13.496938 0.056545452 0.070913209 0.057275448 0.0414477 -13.496938 0 167700 -13.496938 -13.496938 -0.0025771371 0.0094126792 -0.006783263 -0.010360828 -13.496938 0 167800 -13.496938 -13.496938 -0.00041077507 0.00013893662 -0.00048718754 -0.0008840743 -13.496938 0 167900 -13.496938 -13.496938 -0.00047636311 -0.000794221 0.00030090512 -0.00093577346 -13.496938 0 167997 -13.496938 -13.496938 -3.9826893e-08 4.315765e-07 -1.2217172e-07 -4.2888546e-07 -13.496938 0 Loop time of 7.05815 on 1 procs for 706 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4966786033 -13.4969379437 -13.4969379437 Force two-norm initial, final = 0.0763938 9.34766e-08 Force max component initial, final = 0.065473 1.87382e-08 Final line search alpha, max atom move = 0.5 9.36912e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8271 | 6.8271 | 6.8271 | 0.0 | 96.73 Neigh | 0.024413 | 0.024413 | 0.024413 | 0.0 | 0.35 Comm | 0.036396 | 0.036396 | 0.036396 | 0.0 | 0.52 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.017513 | 0.017513 | 0.017513 | 0.0 | 0.25 Other | | 0.1525 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 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 : 167997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167997 -13.500568 -13.500568 -5.4552587 8.52582 -9.5505048 -15.341091 -13.500568 0 168000 -13.500583 -13.500583 0.83744504 -3.7094139 4.2139967 2.0077524 -13.500583 0 168100 -13.500719 -13.500719 -0.13817772 0.50345994 0.43007785 -1.348071 -13.500719 0 168200 -13.500725 -13.500725 -0.22654413 0.11432625 -0.74782144 -0.04613721 -13.500725 0 168300 -13.500726 -13.500726 -0.069262046 -0.22427517 0.022403771 -0.0059147382 -13.500726 0 168400 -13.500727 -13.500727 -0.0015131111 -0.0017501243 0.006407771 -0.00919698 -13.500727 0 168500 -13.500727 -13.500727 -0.00048444402 -0.0007368136 -0.00048716852 -0.00022934994 -13.500727 0 168600 -13.500727 -13.500727 1.60473e-05 4.5805688e-06 -5.121222e-05 9.4773551e-05 -13.500727 0 168700 -13.500727 -13.500727 -3.9661613e-07 3.2004578e-06 2.3780104e-06 -6.7683166e-06 -13.500727 0 168706 -13.500727 -13.500727 4.3510986e-08 -3.6809947e-06 -3.507109e-06 7.3186367e-06 -13.500727 0 Loop time of 7.35973 on 1 procs for 709 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5005684468 -13.5007265697 -13.5007265697 Force two-norm initial, final = 0.0655937 4.69071e-08 Force max component initial, final = 0.0497008 2.37117e-08 Final line search alpha, max atom move = 0.5 1.18559e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.088 | 7.088 | 7.088 | 0.0 | 96.31 Neigh | 0.014835 | 0.014835 | 0.014835 | 0.0 | 0.20 Comm | 0.083268 | 0.083268 | 0.083268 | 0.0 | 1.13 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.01 Other | | 0.1726 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 168706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168706 -13.502153 -13.502153 -1.983066 9.4850231 -9.6509415 -5.7832797 -13.502153 0 168800 -13.502181 -13.502181 0.23075611 -0.050860158 0.2680607 0.47506779 -13.502181 0 168900 -13.502182 -13.502182 0.068458399 -0.027530543 0.11314776 0.11975798 -13.502182 0 169000 -13.502183 -13.502183 0.045443466 0.022326808 0.069418461 0.04458513 -13.502183 0 169100 -13.502183 -13.502183 0.043420491 0.038424923 0.045727328 0.046109221 -13.502183 0 169200 -13.502183 -13.502183 0.015531225 0.010484761 0.016911975 0.019196941 -13.502183 0 169300 -13.502183 -13.502183 0.0046798623 0.0045620504 0.0019756289 0.0075019078 -13.502183 0 169400 -13.502183 -13.502183 0.0018058534 0.0012240337 0.00067797772 0.0035155487 -13.502183 0 169500 -13.502183 -13.502183 -0.00025800293 -0.00016902688 -0.00020823077 -0.00039675116 -13.502183 0 169600 -13.502183 -13.502183 -5.8424514e-06 0.00013055994 0.00016276088 -0.00031084818 -13.502183 0 169700 -13.502183 -13.502183 1.6938564e-06 1.5551135e-06 1.2861228e-06 2.2403329e-06 -13.502183 0 169800 -13.502183 -13.502183 4.0449406e-07 1.7502933e-07 4.0167818e-07 6.3677469e-07 -13.502183 0 169900 -13.502183 -13.502183 -6.7458686e-07 -5.5807887e-07 -1.0273945e-06 -4.3828727e-07 -13.502183 0 170000 -13.502183 -13.502183 2.1896764e-07 -4.666486e-08 7.0821749e-07 -4.6497023e-09 -13.502183 0 170100 -13.502183 -13.502183 3.1290583e-08 -1.2839051e-07 -1.5263924e-07 3.7490151e-07 -13.502183 0 170200 -13.502183 -13.502183 -4.305733e-09 -3.5419933e-08 -3.4954258e-09 2.599816e-08 -13.502183 0 170300 -13.502183 -13.502183 -3.6856893e-10 -9.678773e-11 -7.5384973e-10 -2.5506933e-10 -13.502183 0 170350 -13.502183 -13.502183 -2.1590641e-10 -1.1271536e-10 -2.7726771e-10 -2.5773617e-10 -13.502183 0 Loop time of 18.3842 on 1 procs for 1644 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 = -13.5021528227 -13.5021830154 -13.5021830154 Force two-norm initial, final = 0.0478539 1.30268e-12 Force max component initial, final = 0.0312607 8.98243e-13 Final line search alpha, max atom move = 1 8.98243e-13 Iterations, force evaluations = 1644 3283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.738 | 17.738 | 17.738 | 0.0 | 96.49 Neigh | 0.051241 | 0.051241 | 0.051241 | 0.0 | 0.28 Comm | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.67 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 0.01 Other | | 0.469 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 Neighbor list builds = 10 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 : 170350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170350 -13.500232 -13.500232 3.019606 10.00898 -8.8363464 7.8861843 -13.500232 0 170400 -13.500275 -13.500275 -0.086997411 -0.057509702 -0.14325373 -0.060228806 -13.500275 0 170500 -13.500276 -13.500276 -0.083750892 -0.13559796 -0.046821823 -0.068832897 -13.500276 0 170600 -13.500276 -13.500276 0.026611057 0.029056181 0.099064443 -0.048287453 -13.500276 0 170700 -13.500276 -13.500276 0.011057145 0.018231073 -0.0050941548 0.020034518 -13.500276 0 170800 -13.500276 -13.500276 0.0002531561 0.00073543139 0.00016586253 -0.0001418256 -13.500276 0 170900 -13.500276 -13.500276 1.3532649e-05 2.1184572e-05 -1.8476519e-05 3.7889894e-05 -13.500276 0 171000 -13.500276 -13.500276 1.9625737e-06 6.4120139e-06 1.2753781e-06 -1.799671e-06 -13.500276 0 171100 -13.500276 -13.500276 6.757287e-10 5.3831318e-10 1.0595804e-10 1.3829149e-09 -13.500276 0 171117 -13.500276 -13.500276 -1.8018099e-09 -4.2240783e-09 5.34109e-10 -1.7154605e-09 -13.500276 0 Loop time of 6.84049 on 1 procs for 767 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 = -13.5002324923 -13.5002758945 -13.5002758945 Force two-norm initial, final = 0.0505233 1.52868e-11 Force max component initial, final = 0.0324184 1.36801e-11 Final line search alpha, max atom move = 1 1.36801e-11 Iterations, force evaluations = 767 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6646 | 6.6646 | 6.6646 | 0.0 | 97.43 Neigh | 0.0052652 | 0.0052652 | 0.0052652 | 0.0 | 0.08 Comm | 0.058104 | 0.058104 | 0.058104 | 0.0 | 0.85 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.01 Other | | 0.1114 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 171117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171117 -13.494369 -13.494369 9.0030813 9.6116645 -7.1578513 24.555431 -13.494369 0 171200 -13.494707 -13.494707 0.31721664 0.39445027 0.060309592 0.49689005 -13.494707 0 171300 -13.494709 -13.494709 0.21052839 0.22040045 0.16919881 0.2419859 -13.494709 0 171400 -13.49471 -13.49471 0.18694554 0.26536255 0.2005935 0.094880565 -13.49471 0 171500 -13.494715 -13.494715 0.013814062 0.03367485 -0.095937961 0.1037053 -13.494715 0 171600 -13.494716 -13.494716 0.0023063441 -0.0011287824 -0.015303349 0.023351163 -13.494716 0 171700 -13.494716 -13.494716 0.0017750201 -0.0082829001 0.018661212 -0.0050532519 -13.494716 0 171800 -13.494716 -13.494716 -0.0033935465 0.0083474685 -0.031781636 0.013253528 -13.494716 0 171900 -13.494716 -13.494716 0.0007633263 0.00072067157 0.00059572043 0.00097358689 -13.494716 0 172000 -13.494716 -13.494716 0.00056827984 0.00059432572 0.00052098878 0.00058952503 -13.494716 0 172100 -13.494716 -13.494716 5.2438557e-05 6.0633749e-05 6.3188994e-05 3.3492927e-05 -13.494716 0 172184 -13.494716 -13.494716 1.5586197e-07 4.4578866e-07 -2.4385787e-07 2.6565511e-07 -13.494716 0 Loop time of 9.7375 on 1 procs for 1067 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4943693407 -13.4947158387 -13.4947158387 Force two-norm initial, final = 0.0901313 1.07684e-08 Force max component initial, final = 0.0795405 2.97006e-09 Final line search alpha, max atom move = 0.5 1.48503e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3981 | 9.3981 | 9.3981 | 0.0 | 96.51 Neigh | 0.02406 | 0.02406 | 0.02406 | 0.0 | 0.25 Comm | 0.074606 | 0.074606 | 0.074606 | 0.0 | 0.77 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.01 Other | | 0.2393 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 172184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172184 -13.485326 -13.485326 14.386781 8.0183649 -5.1133028 40.255281 -13.485326 0 172200 -13.486027 -13.486027 0.93542185 -11.6489 9.0893661 5.3657998 -13.486027 0 172300 -13.486178 -13.486178 0.79502644 1.1248863 0.77672861 0.4834644 -13.486178 0 172400 -13.486184 -13.486184 0.22117672 0.02305483 0.0635628 0.57691254 -13.486184 0 172500 -13.486185 -13.486185 0.042577306 -0.054395792 0.15223626 0.029891448 -13.486185 0 172600 -13.486185 -13.486185 0.002833137 0.0050885015 0.0064999371 -0.0030890277 -13.486185 0 172700 -13.486185 -13.486185 0.00022063628 0.00010665857 6.6647618e-05 0.00048860264 -13.486185 0 172800 -13.486185 -13.486185 0.00060702267 0.00050516676 0.0011831076 0.00013279362 -13.486185 0 172890 -13.486185 -13.486185 -6.124554e-09 -1.0386631e-06 7.2602488e-07 2.9426456e-07 -13.486185 0 Loop time of 6.99896 on 1 procs for 706 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4853263351 -13.4861853626 -13.4861853626 Force two-norm initial, final = 0.136806 4.1435e-08 Force max component initial, final = 0.13043 8.65879e-09 Final line search alpha, max atom move = 0.5 4.3294e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7346 | 6.7346 | 6.7346 | 0.0 | 96.22 Neigh | 0.051321 | 0.051321 | 0.051321 | 0.0 | 0.73 Comm | 0.06056 | 0.06056 | 0.06056 | 0.0 | 0.87 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.01 Other | | 0.1515 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 172890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172890 -13.474626 -13.474626 17.637746 5.6436358 -3.2268913 50.496492 -13.474626 0 172900 -13.475603 -13.475603 -12.149436 -29.887408 -15.457258 8.8963577 -13.475603 0 173000 -13.475911 -13.475911 -0.56816682 1.623953 -5.8186566 2.4902032 -13.475911 0 173100 -13.475919 -13.475919 -0.01389362 -0.042260647 0.027512792 -0.026933004 -13.475919 0 173200 -13.475919 -13.475919 -0.028841945 0.1076196 -0.15192271 -0.042222726 -13.475919 0 173300 -13.475919 -13.475919 0.00050145939 -0.0014017208 0.0025794789 0.00032662009 -13.475919 0 173400 -13.475919 -13.475919 -0.00014162921 -0.00039432902 -0.0012736397 0.0012430811 -13.475919 0 173500 -13.475919 -13.475919 -0.00021905656 5.6438739e-05 -0.00037298457 -0.00034062386 -13.475919 0 173600 -13.475919 -13.475919 2.0751995e-09 6.8548325e-07 -3.832831e-07 -2.9597455e-07 -13.475919 0 173700 -13.475919 -13.475919 -5.1578609e-07 4.5820264e-07 -1.5136493e-06 -4.9191162e-07 -13.475919 0 173800 -13.475919 -13.475919 -4.7211553e-08 -7.4764204e-09 -8.4739149e-08 -4.9419088e-08 -13.475919 0 173900 -13.475919 -13.475919 7.7230465e-11 2.7884831e-11 -2.0921393e-10 4.130205e-10 -13.475919 0 173914 -13.475919 -13.475919 5.0687328e-11 7.2905348e-11 -4.5714312e-11 1.2487095e-10 -13.475919 0 Loop time of 9.79257 on 1 procs for 1024 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4746256554 -13.4759190098 -13.4759190098 Force two-norm initial, final = 0.168557 5.06725e-13 Force max component initial, final = 0.163683 4.04722e-13 Final line search alpha, max atom move = 1 4.04722e-13 Iterations, force evaluations = 1024 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4353 | 9.4353 | 9.4353 | 0.0 | 96.35 Neigh | 0.063122 | 0.063122 | 0.063122 | 0.0 | 0.64 Comm | 0.085238 | 0.085238 | 0.085238 | 0.0 | 0.87 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.01 Other | | 0.2076 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 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 : 173914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173914 -13.463628 -13.463628 19.03261 3.348988 -1.7477314 55.496575 -13.463628 0 174000 -13.465091 -13.465091 -0.47285851 -0.45662193 -0.55118511 -0.41076848 -13.465091 0 174100 -13.465128 -13.465128 0.32596622 0.64551953 0.29617103 0.036208099 -13.465128 0 174200 -13.465129 -13.465129 0.013689965 0.0040597582 0.040843472 -0.0038333342 -13.465129 0 174300 -13.465129 -13.465129 0.029349452 0.019750984 0.052877198 0.015420173 -13.465129 0 174400 -13.465129 -13.465129 0.016778291 0.016647531 0.020222733 0.01346461 -13.465129 0 174500 -13.465129 -13.465129 0.00026079404 0.00032817511 0.00017105594 0.00028315108 -13.465129 0 174600 -13.465129 -13.465129 9.1194919e-06 1.0501041e-05 -8.2262002e-06 2.5083635e-05 -13.465129 0 174620 -13.465129 -13.465129 -3.9332189e-08 4.801167e-07 -4.5671858e-07 -1.4139469e-07 -13.465129 0 Loop time of 7.14369 on 1 procs for 706 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4636283679 -13.4651286502 -13.4651286502 Force two-norm initial, final = 0.184157 6.49708e-08 Force max component initial, final = 0.179986 1.3077e-08 Final line search alpha, max atom move = 0.5 6.53848e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8773 | 6.8773 | 6.8773 | 0.0 | 96.27 Neigh | 0.062893 | 0.062893 | 0.062893 | 0.0 | 0.88 Comm | 0.069917 | 0.069917 | 0.069917 | 0.0 | 0.98 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.01 Other | | 0.1325 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174620 -13.453221 -13.453221 18.625893 1.2369061 -0.76001191 55.400786 -13.453221 0 174700 -13.454626 -13.454626 0.86771639 0.67013456 1.3796056 0.55340904 -13.454626 0 174800 -13.454673 -13.454673 0.1004637 0.0057397206 -0.013841164 0.30949254 -13.454673 0 174900 -13.45468 -13.45468 -0.11173096 -0.49406814 -0.26184197 0.42071723 -13.45468 0 175000 -13.45468 -13.45468 0.00051052812 -0.083202878 0.022214323 0.062520139 -13.45468 0 175100 -13.45468 -13.45468 -0.010211028 -0.011945115 -0.0074429943 -0.011244973 -13.45468 0 175200 -13.45468 -13.45468 -0.00041051114 -0.0010557798 -0.00082092365 0.00064516999 -13.45468 0 175300 -13.45468 -13.45468 0.0063419284 0.0030429503 0.01039111 0.0055917252 -13.45468 0 175400 -13.45468 -13.45468 0.00045974578 0.00038795969 0.00046958171 0.00052169592 -13.45468 0 175500 -13.45468 -13.45468 -0.00030767867 -0.00040959014 -0.0004887084 -2.4737458e-05 -13.45468 0 175517 -13.45468 -13.45468 0.00012966668 0.00017320674 0.00023366001 -1.7866688e-05 -13.45468 0 Loop time of 11.3052 on 1 procs for 897 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 = -13.4532208013 -13.4546804773 -13.4546804773 Force two-norm initial, final = 0.183489 9.67179e-07 Force max component initial, final = 0.179783 7.58678e-07 Final line search alpha, max atom move = 1 7.58678e-07 Iterations, force evaluations = 897 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 96.95 Neigh | 0.055588 | 0.055588 | 0.055588 | 0.0 | 0.49 Comm | 0.047792 | 0.047792 | 0.047792 | 0.0 | 0.42 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.01 Other | | 0.2403 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 175517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175517 -13.443796 -13.443796 17.007143 -0.75384346 -0.21805814 51.99333 -13.443796 0 175600 -13.445057 -13.445057 0.37926871 -0.34179918 0.3240211 1.1555842 -13.445057 0 175700 -13.445069 -13.445069 -0.042562142 -0.43972454 0.56209773 -0.25005962 -13.445069 0 175800 -13.445072 -13.445072 0.22769095 0.12519633 0.50215362 0.055722881 -13.445072 0 175900 -13.445078 -13.445078 -0.19013753 -0.23127115 -0.022452265 -0.31668917 -13.445078 0 176000 -13.445078 -13.445078 -0.0003120277 -0.003946537 -0.0018952878 0.0049057417 -13.445078 0 176100 -13.445078 -13.445078 0.0011368255 0.00061709919 0.0020645385 0.00072883879 -13.445078 0 176200 -13.445078 -13.445078 3.3520372e-05 0.0001216963 -0.00011656345 9.5428265e-05 -13.445078 0 176300 -13.445078 -13.445078 -2.0924911e-06 -2.0033287e-05 -1.2887942e-05 2.6643756e-05 -13.445078 0 176400 -13.445078 -13.445078 -6.8159858e-07 1.3621402e-07 1.1538847e-06 -3.3348944e-06 -13.445078 0 176500 -13.445078 -13.445078 5.481284e-06 5.7828171e-06 5.0518079e-06 5.609227e-06 -13.445078 0 176574 -13.445078 -13.445078 -8.3224538e-10 3.5149359e-09 -5.8351522e-09 -1.7651982e-10 -13.445078 0 Loop time of 9.99077 on 1 procs for 1057 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4437956117 -13.4450783691 -13.4450783691 Force two-norm initial, final = 0.172183 2.46273e-10 Force max component initial, final = 0.168828 4.64888e-11 Final line search alpha, max atom move = 0.5 2.32444e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6011 | 9.6011 | 9.6011 | 0.0 | 96.10 Neigh | 0.099836 | 0.099836 | 0.099836 | 0.0 | 1.00 Comm | 0.083099 | 0.083099 | 0.083099 | 0.0 | 0.83 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.01 Other | | 0.2053 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 176574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176574 -13.435535 -13.435535 15.351905 -1.2892466 0.13029541 47.214666 -13.435535 0 176600 -13.436487 -13.436487 -3.1213937 -0.052738893 -9.8444961 0.53305383 -13.436487 0 176700 -13.436579 -13.436579 0.019173952 0.005238612 0.030904151 0.021379094 -13.436579 0 176800 -13.43658 -13.43658 -0.0097343575 -0.027977288 -0.013219528 0.011993744 -13.43658 0 176900 -13.43658 -13.43658 0.028234209 0.025251743 0.033093673 0.026357211 -13.43658 0 177000 -13.43658 -13.43658 0.011190608 -0.0038441496 0.0023908326 0.035025142 -13.43658 0 177100 -13.43658 -13.43658 -0.008459412 -0.018196572 -0.021874796 0.014693132 -13.43658 0 177200 -13.43658 -13.43658 -0.015199449 -0.015176809 -0.013291979 -0.017129559 -13.43658 0 177300 -13.43658 -13.43658 0.0030288251 0.0013022283 0.0038886843 0.0038955626 -13.43658 0 177400 -13.43658 -13.43658 -1.8709287e-05 -4.8345017e-06 -2.6107659e-05 -2.5185699e-05 -13.43658 0 177500 -13.43658 -13.43658 5.0914833e-07 1.8147973e-07 9.1390539e-07 4.3205988e-07 -13.43658 0 177600 -13.43658 -13.43658 -1.9058659e-09 -4.3960346e-09 -1.7646251e-09 4.4306212e-10 -13.43658 0 177639 -13.43658 -13.43658 -1.9199985e-10 -1.158885e-10 -2.3969457e-10 -2.2041649e-10 -13.43658 0 Loop time of 13.2275 on 1 procs for 1065 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4355350873 -13.4365800688 -13.4365800688 Force two-norm initial, final = 0.156375 4.91413e-12 Force max component initial, final = 0.153401 1.15289e-12 Final line search alpha, max atom move = 0.5 5.76444e-13 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.74 | 12.74 | 12.74 | 0.0 | 96.32 Neigh | 0.090122 | 0.090122 | 0.090122 | 0.0 | 0.68 Comm | 0.082346 | 0.082346 | 0.082346 | 0.0 | 0.62 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.01 Other | | 0.3129 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177639 -13.42845 -13.42845 13.159762 -1.9799492 0.1826807 41.276554 -13.42845 0 177700 -13.429224 -13.429224 0.22109007 0.30273236 0.29077387 0.069763971 -13.429224 0 177800 -13.429252 -13.429252 -0.05415039 -0.21458301 -0.039555512 0.091687355 -13.429252 0 177900 -13.429252 -13.429252 -0.060529908 -0.06061703 -0.087251126 -0.033721568 -13.429252 0 178000 -13.429252 -13.429252 -0.019122827 -0.012524272 -0.026344431 -0.018499779 -13.429252 0 178100 -13.429252 -13.429252 0.010178532 0.0073029149 0.014508092 0.0087245878 -13.429252 0 178200 -13.429252 -13.429252 -0.0016675692 -0.0060373863 0.0073050947 -0.006270416 -13.429252 0 178300 -13.429252 -13.429252 -0.0010515083 -0.0034756319 -3.522371e-05 0.00035633073 -13.429252 0 178400 -13.429252 -13.429252 0.0030013153 0.0016815063 0.00051521465 0.0068072251 -13.429252 0 178500 -13.429252 -13.429252 -2.2928957e-05 -9.2756998e-06 -7.2121684e-06 -5.2299004e-05 -13.429252 0 178600 -13.429252 -13.429252 6.2301168e-06 2.7147754e-06 3.0180362e-06 1.2957539e-05 -13.429252 0 178673 -13.429252 -13.429252 1.1678225e-07 1.5650859e-08 -3.6770702e-08 3.7146659e-07 -13.429252 0 Loop time of 10.7415 on 1 procs for 1034 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4284500534 -13.4292524529 -13.4292524529 Force two-norm initial, final = 0.13682 1.66783e-09 Force max component initial, final = 0.134182 1.20755e-09 Final line search alpha, max atom move = 1 1.20755e-09 Iterations, force evaluations = 1034 2067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.359 | 10.359 | 10.359 | 0.0 | 96.44 Neigh | 0.037328 | 0.037328 | 0.037328 | 0.0 | 0.35 Comm | 0.086253 | 0.086253 | 0.086253 | 0.0 | 0.80 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.01 Other | | 0.2572 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 178673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178673 -13.422504 -13.422504 11.193183 -2.0774329 0.45981909 35.197161 -13.422504 0 178700 -13.423035 -13.423035 -0.1374497 -1.0394605 -2.3371099 2.9642214 -13.423035 0 178800 -13.423087 -13.423087 0.48234216 0.64583267 0.48283629 0.31835752 -13.423087 0 178900 -13.423089 -13.423089 0.17532731 0.1791382 0.14023159 0.20661214 -13.423089 0 179000 -13.423089 -13.423089 0.12843662 0.077364006 0.10839317 0.19955269 -13.423089 0 179100 -13.42309 -13.42309 -0.027732598 -0.0039006543 -0.042118412 -0.037178729 -13.42309 0 179200 -13.42309 -13.42309 0.012656069 -0.026096501 0.014483911 0.049580798 -13.42309 0 179300 -13.42309 -13.42309 0.015076102 0.017351842 0.029030475 -0.0011540117 -13.42309 0 179400 -13.42309 -13.42309 -0.0016738371 -0.0012595321 -0.0017390467 -0.0020229326 -13.42309 0 179454 -13.42309 -13.42309 -0.0004072109 -0.00081513569 -0.00042411829 1.7621291e-05 -13.42309 0 Loop time of 7.62089 on 1 procs for 781 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 = -13.4225040143 -13.4230898232 -13.4230898232 Force two-norm initial, final = 0.116739 3.50605e-06 Force max component initial, final = 0.114475 2.6524e-06 Final line search alpha, max atom move = 1 2.6524e-06 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3474 | 7.3474 | 7.3474 | 0.0 | 96.41 Neigh | 0.056562 | 0.056562 | 0.056562 | 0.0 | 0.74 Comm | 0.040496 | 0.040496 | 0.040496 | 0.0 | 0.53 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.01 Other | | 0.1754 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179454 -13.417648 -13.417648 8.9705083 -2.1924647 0.28260832 28.821381 -13.417648 0 179500 -13.418028 -13.418028 -0.028115907 0.54749458 -0.60705406 -0.024788245 -13.418028 0 179600 -13.418047 -13.418047 0.0011579075 0.14214599 -0.057466745 -0.081205521 -13.418047 0 179700 -13.418047 -13.418047 0.0018955462 0.0014470414 0.067834477 -0.06359488 -13.418047 0 179800 -13.418047 -13.418047 -0.07435626 -0.14568732 0.0039511834 -0.081332639 -13.418047 0 179900 -13.418048 -13.418048 0.00073376108 0.0016477039 0.0014953777 -0.00094179833 -13.418048 0 180000 -13.418048 -13.418048 -0.0001128387 -0.00010189581 -0.00010842823 -0.00012819206 -13.418048 0 180100 -13.418048 -13.418048 3.9016344e-05 4.4008968e-05 -7.7416251e-05 0.00015045632 -13.418048 0 180200 -13.418048 -13.418048 5.5785242e-08 4.6471632e-08 1.7318884e-07 -5.2304743e-08 -13.418048 0 180233 -13.418048 -13.418048 2.2823539e-08 -9.1637195e-09 4.3024469e-08 3.4609867e-08 -13.418048 0 Loop time of 9.01701 on 1 procs for 779 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4176480188 -13.4180475929 -13.4180475929 Force two-norm initial, final = 0.0957126 6.99421e-10 Force max component initial, final = 0.0937785 1.42138e-10 Final line search alpha, max atom move = 0.5 7.10689e-11 Iterations, force evaluations = 779 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7444 | 8.7444 | 8.7444 | 0.0 | 96.98 Neigh | 0.018222 | 0.018222 | 0.018222 | 0.0 | 0.20 Comm | 0.081274 | 0.081274 | 0.081274 | 0.0 | 0.90 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.021103 | 0.021103 | 0.021103 | 0.0 | 0.23 Other | | 0.1519 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 180233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180233 -13.413822 -13.413822 7.0196933 -1.9419748 0.24847766 22.752577 -13.413822 0 180300 -13.414065 -13.414065 -0.038996141 -0.49556255 0.10680912 0.27176501 -13.414065 0 180400 -13.414071 -13.414071 -0.064855682 -0.47355831 0.031132455 0.24785881 -13.414071 0 180500 -13.414073 -13.414073 0.062629027 -0.080450799 0.13138978 0.13694811 -13.414073 0 180600 -13.414074 -13.414074 0.002879901 0.0040982611 0.0072790256 -0.0027375837 -13.414074 0 180700 -13.414074 -13.414074 0.0023185334 -0.001345438 0.0021270269 0.0061740115 -13.414074 0 180800 -13.414074 -13.414074 0.00057679137 0.00015559901 0.00070483933 0.00086993577 -13.414074 0 180900 -13.414074 -13.414074 6.8987501e-06 4.7389574e-06 1.032214e-05 5.6351524e-06 -13.414074 0 180939 -13.414074 -13.414074 -1.150211e-08 3.117925e-08 -7.9569333e-08 1.3883752e-08 -13.414074 0 Loop time of 7.19923 on 1 procs for 706 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4138216394 -13.4140737891 -13.4140737891 Force two-norm initial, final = 0.0756194 1.03371e-08 Force max component initial, final = 0.0740585 2.3066e-09 Final line search alpha, max atom move = 0.5 1.1533e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9812 | 6.9812 | 6.9812 | 0.0 | 96.97 Neigh | 0.030162 | 0.030162 | 0.030162 | 0.0 | 0.42 Comm | 0.049834 | 0.049834 | 0.049834 | 0.0 | 0.69 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.01 Other | | 0.137 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 180939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180939 -13.410975 -13.410975 5.1350322 -1.5089154 0.065088138 16.848924 -13.410975 0 181000 -13.411111 -13.411111 1.187727 1.4905052 0.088148355 1.9845274 -13.411111 0 181100 -13.411115 -13.411115 -0.21416174 -0.29820933 -0.18246237 -0.16181352 -13.411115 0 181200 -13.411115 -13.411115 0.043859937 0.029510501 0.063300645 0.038768667 -13.411115 0 181300 -13.411115 -13.411115 -0.0013068264 -0.010057737 -0.009387681 0.015524939 -13.411115 0 181400 -13.411115 -13.411115 -0.0037427643 -0.011395 -0.0049224437 0.005089151 -13.411115 0 181500 -13.411115 -13.411115 0.0050714059 0.0061233571 0.00077836672 0.008312494 -13.411115 0 181600 -13.411115 -13.411115 0.002322207 0.0071790279 0.0013169025 -0.0015293095 -13.411115 0 181700 -13.411115 -13.411115 -0.00022550735 -0.0004139973 -0.00033140559 6.8880822e-05 -13.411115 0 181800 -13.411115 -13.411115 -0.00032571286 3.0110047e-05 -0.00013143464 -0.00087581399 -13.411115 0 181900 -13.411115 -13.411115 3.3594295e-07 1.8323491e-06 1.2344975e-06 -2.0590177e-06 -13.411115 0 181996 -13.411115 -13.411115 -2.3634616e-09 -1.7956723e-08 1.2193085e-08 -1.3267467e-09 -13.411115 0 Loop time of 12.2652 on 1 procs for 1057 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4109746577 -13.4111153739 -13.4111153739 Force two-norm initial, final = 0.0560231 4.61625e-10 Force max component initial, final = 0.0548582 1.11765e-10 Final line search alpha, max atom move = 0.5 5.58825e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.951 | 11.951 | 11.951 | 0.0 | 97.44 Neigh | 0.03277 | 0.03277 | 0.03277 | 0.0 | 0.27 Comm | 0.056452 | 0.056452 | 0.056452 | 0.0 | 0.46 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.01 Other | | 0.223 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 17 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 : 181996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181996 -13.40907 -13.40907 3.4458086 -1.0368382 0.22638777 11.147876 -13.40907 0 182000 -13.409077 -13.409077 -4.4052392 -7.7677848 -8.2746469 2.826714 -13.409077 0 182100 -13.409133 -13.409133 -0.062787964 0.06891082 -0.09419626 -0.16307845 -13.409133 0 182200 -13.409133 -13.409133 0.045384582 0.21765516 -0.042608601 -0.038892809 -13.409133 0 182300 -13.409133 -13.409133 -0.012044972 0.018748107 -0.039131471 -0.015751551 -13.409133 0 182400 -13.409133 -13.409133 -0.0018229192 0.00026612636 -0.00037188144 -0.0053630024 -13.409133 0 182500 -13.409133 -13.409133 0.00064221443 -0.00032841247 -0.00081105695 0.0030661127 -13.409133 0 182600 -13.409133 -13.409133 -0.00023653585 0.0014557113 0.00097354942 -0.0031388683 -13.409133 0 182700 -13.409133 -13.409133 9.4815246e-05 0.0048870284 -0.0055889347 0.0009863521 -13.409133 0 182800 -13.409133 -13.409133 0.000722213 0.00086599895 0.00097478363 0.00032585642 -13.409133 0 182900 -13.409133 -13.409133 3.1701883e-05 7.9365582e-05 1.2711578e-05 3.0284875e-06 -13.409133 0 183000 -13.409133 -13.409133 7.5932245e-07 8.4810852e-07 -5.4450281e-07 1.9743617e-06 -13.409133 0 183100 -13.409133 -13.409133 2.8905464e-08 1.9540852e-08 -1.0480476e-07 1.719803e-07 -13.409133 0 183200 -13.409133 -13.409133 2.0664479e-08 1.8973027e-08 1.7062161e-08 2.595825e-08 -13.409133 0 183300 -13.409133 -13.409133 -3.9919492e-10 -3.4659555e-11 -6.0866758e-11 -1.1020584e-09 -13.409133 0 183400 -13.409133 -13.409133 -1.7572617e-11 -3.6024986e-11 -4.4192851e-11 2.7499985e-11 -13.409133 0 183496 -13.409133 -13.409133 2.2575346e-11 2.743335e-10 1.6017503e-10 -3.667825e-10 -13.409133 0 Loop time of 17.0414 on 1 procs for 1500 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 = -13.4090698231 -13.4091331796 -13.4091331796 Force two-norm initial, final = 0.0370969 1.59962e-12 Force max component initial, final = 0.0363041 1.19447e-12 Final line search alpha, max atom move = 1 1.19447e-12 Iterations, force evaluations = 1500 2996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.575 | 16.575 | 16.575 | 0.0 | 97.26 Neigh | 0.0049109 | 0.0049109 | 0.0049109 | 0.0 | 0.03 Comm | 0.13787 | 0.13787 | 0.13787 | 0.0 | 0.81 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 0.01 Other | | 0.3219 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 183496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183496 -13.408089 -13.408089 2.0034036 -0.22371011 0.17358884 6.060332 -13.408089 0 183500 -13.408091 -13.408091 -1.8532173 -3.645342 -3.8018483 1.8875385 -13.408091 0 183600 -13.408107 -13.408107 0.05679313 -0.17998142 0.20474226 0.14561855 -13.408107 0 183700 -13.408107 -13.408107 0.0065619536 0.039180426 -0.029334036 0.0098394713 -13.408107 0 183800 -13.408107 -13.408107 0.0010893756 -0.0059609175 0.014353004 -0.0051239592 -13.408107 0 183900 -13.408107 -13.408107 -0.0017818685 -0.0020304572 -0.0013040817 -0.0020110667 -13.408107 0 184000 -13.408107 -13.408107 0.0025629695 0.0066626945 0.0042492641 -0.00322305 -13.408107 0 184100 -13.408107 -13.408107 5.99043e-05 4.9167753e-05 7.8619585e-07 0.00012975895 -13.408107 0 184200 -13.408107 -13.408107 -1.3438908e-05 -0.0001134633 2.8347973e-05 4.4798603e-05 -13.408107 0 184300 -13.408107 -13.408107 -6.6427422e-05 -0.00010026206 -5.5319878e-05 -4.3700327e-05 -13.408107 0 184400 -13.408107 -13.408107 -3.2315281e-06 -6.3581709e-07 -8.0018799e-07 -8.2585791e-06 -13.408107 0 184500 -13.408107 -13.408107 1.0639577e-06 1.1163824e-06 2.1508292e-06 -7.5338408e-08 -13.408107 0 184600 -13.408107 -13.408107 -8.1006528e-08 -1.3513504e-07 -3.4332919e-07 2.3544464e-07 -13.408107 0 184700 -13.408107 -13.408107 1.2514753e-09 5.9606773e-10 8.0729996e-10 2.3510582e-09 -13.408107 0 184800 -13.408107 -13.408107 -2.3000819e-10 -1.6917103e-10 -2.4119046e-10 -2.7966308e-10 -13.408107 0 Loop time of 15.9337 on 1 procs for 1304 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 = -13.4080889261 -13.4081068877 -13.4081068877 Force two-norm initial, final = 0.0200739 1.5751e-12 Force max component initial, final = 0.019739 9.1089e-13 Final line search alpha, max atom move = 1 9.1089e-13 Iterations, force evaluations = 1304 2603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.464 | 15.464 | 15.464 | 0.0 | 97.05 Neigh | 0.0060151 | 0.0060151 | 0.0060151 | 0.0 | 0.04 Comm | 0.10111 | 0.10111 | 0.10111 | 0.0 | 0.63 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0016665 | 0.0016665 | 0.0016665 | 0.0 | 0.01 Other | | 0.3604 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 184800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184800 -13.408014 -13.408014 0.064893832 -0.18926835 -0.018574481 0.40252433 -13.408014 0 184900 -13.408014 -13.408014 0.0028633257 0.0079679818 0.0031879358 -0.0025659403 -13.408014 0 185000 -13.408014 -13.408014 0.00013728623 0.00019162288 -1.3934714e-05 0.00023417052 -13.408014 0 185100 -13.408014 -13.408014 -0.00056629837 -0.00074940579 -0.00052142014 -0.00042806919 -13.408014 0 185155 -13.408014 -13.408014 -9.2094654e-08 4.2096831e-07 -8.6930654e-07 1.7205427e-07 -13.408014 0 Loop time of 3.93127 on 1 procs for 355 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4080137671 -13.4080139025 -13.4080139025 Force two-norm initial, final = 0.00148709 9.06295e-08 Force max component initial, final = 0.00131116 2.09193e-08 Final line search alpha, max atom move = 0.5 1.04596e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8287 | 3.8287 | 3.8287 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018754 | 0.018754 | 0.018754 | 0.0 | 0.48 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.01 Other | | 0.08329 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185155 -13.408831 -13.408831 -1.3682222 0.50211961 -0.052478514 -4.5543077 -13.408831 0 185200 -13.408842 -13.408842 0.078480583 -0.11175341 0.18774759 0.15944757 -13.408842 0 185300 -13.408842 -13.408842 0.00065035678 0.0087988644 0.0080085955 -0.01485639 -13.408842 0 185400 -13.408842 -13.408842 -0.0031349776 -0.010472399 -0.010096842 0.011164309 -13.408842 0 185500 -13.408842 -13.408842 0.00029932288 0.00059173762 0.00063656759 -0.00033033658 -13.408842 0 185600 -13.408842 -13.408842 8.4916589e-06 -1.0543131e-05 2.8608363e-05 7.4097441e-06 -13.408842 0 185700 -13.408842 -13.408842 4.6972519e-08 1.3754785e-07 -9.8263713e-09 1.3196073e-08 -13.408842 0 185800 -13.408842 -13.408842 9.7082332e-09 -6.79509e-10 3.9616584e-08 -9.8123756e-09 -13.408842 0 185882 -13.408842 -13.408842 -1.198239e-09 -3.4828222e-09 -2.3210405e-09 2.2091456e-09 -13.408842 0 Loop time of 7.28446 on 1 procs for 727 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4088313482 -13.4088422869 -13.4088422869 Force two-norm initial, final = 0.015173 1.54805e-11 Force max component initial, final = 0.014835 1.13441e-11 Final line search alpha, max atom move = 1 1.13441e-11 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1181 | 7.1181 | 7.1181 | 0.0 | 97.72 Neigh | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.02 Comm | 0.05292 | 0.05292 | 0.05292 | 0.0 | 0.73 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.01 Other | | 0.1108 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 185882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185882 -13.410559 -13.410559 -3.090819 0.66232335 -0.33737444 -9.5974058 -13.410559 0 185900 -13.410602 -13.410602 -1.4648658 -4.3778109 -0.23051068 0.21372415 -13.410602 0 186000 -13.410607 -13.410607 0.28226025 0.21161253 0.45506654 0.18010167 -13.410607 0 186100 -13.410608 -13.410608 -0.030995219 -0.068596689 -0.073014512 0.048625543 -13.410608 0 186200 -13.410608 -13.410608 0.044736262 0.073817887 0.096105568 -0.03571467 -13.410608 0 186300 -13.410608 -13.410608 -0.022738867 -0.024640421 -0.028853734 -0.014722446 -13.410608 0 186400 -13.410609 -13.410609 -0.0021860937 -0.002512878 -0.004830058 0.00078465504 -13.410609 0 186500 -13.410609 -13.410609 -0.00040755604 -0.00068528682 -0.0020019803 0.001464599 -13.410609 0 186600 -13.410609 -13.410609 1.8451689e-05 0.0021916715 -0.0050563611 0.0029200447 -13.410609 0 186608 -13.410609 -13.410609 3.0223102e-06 -1.3023999e-06 1.0923815e-05 -5.5448407e-07 -13.410609 0 Loop time of 7.05637 on 1 procs for 726 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4105589159 -13.4106085019 -13.4106085019 Force two-norm initial, final = 0.0318789 6.99459e-07 Force max component initial, final = 0.0312603 1.21123e-07 Final line search alpha, max atom move = 0.5 6.05613e-08 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8472 | 6.8472 | 6.8472 | 0.0 | 97.04 Neigh | 0.0093744 | 0.0093744 | 0.0093744 | 0.0 | 0.13 Comm | 0.035921 | 0.035921 | 0.035921 | 0.0 | 0.51 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.01 Other | | 0.1629 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 186608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186608 -13.413228 -13.413228 -4.3143435 1.401111 -0.059973999 -14.284167 -13.413228 0 186700 -13.413339 -13.413339 0.028062099 0.69863229 -0.35332033 -0.26112566 -13.413339 0 186800 -13.413341 -13.413341 0.081371952 -0.10820857 0.030281676 0.32204275 -13.413341 0 186900 -13.413342 -13.413342 0.0019736233 0.030773921 0.0259469 -0.050799951 -13.413342 0 187000 -13.413342 -13.413342 0.041374168 0.046228289 0.049014589 0.028879627 -13.413342 0 187100 -13.413342 -13.413342 -0.0088993594 -0.0025802552 0.0036346704 -0.027752493 -13.413342 0 187200 -13.413342 -13.413342 -0.0048869896 -0.0021238302 -0.017620015 0.0050828762 -13.413342 0 187300 -13.413342 -13.413342 0.00046098446 0.0007164369 0.0006769013 -1.0384814e-05 -13.413342 0 187324 -13.413342 -13.413342 -2.7805454e-06 2.4709222e-05 1.859194e-06 -3.4910052e-05 -13.413342 0 Loop time of 8.5122 on 1 procs for 716 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4132279765 -13.4133419538 -13.4133419538 Force two-norm initial, final = 0.0475472 7.00567e-07 Force max component initial, final = 0.0465195 1.49339e-07 Final line search alpha, max atom move = 0.5 7.46696e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2971 | 8.2971 | 8.2971 | 0.0 | 97.47 Neigh | 0.013961 | 0.013961 | 0.013961 | 0.0 | 0.16 Comm | 0.052351 | 0.052351 | 0.052351 | 0.0 | 0.62 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.01 Other | | 0.1478 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 187324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187324 -13.416871 -13.416871 -6.0570789 1.4052247 -0.2335133 -19.342948 -13.416871 0 187400 -13.417079 -13.417079 -0.31431091 -0.31377527 -1.1377151 0.50855766 -13.417079 0 187500 -13.417081 -13.417081 0.0075687293 0.025415315 -0.050699633 0.047990505 -13.417081 0 187600 -13.417081 -13.417081 -0.0031492624 0.0093826157 0.00054069262 -0.019371096 -13.417081 0 187700 -13.417081 -13.417081 0.0083914415 0.002541405 0.0071465244 0.015486395 -13.417081 0 187800 -13.417081 -13.417081 -0.0017241383 -0.0026583869 -0.003931253 0.0014172252 -13.417081 0 187900 -13.417081 -13.417081 0.00015987559 0.00045559538 -0.00038831784 0.00041234924 -13.417081 0 188000 -13.417081 -13.417081 -1.5401252e-05 5.6655185e-05 -6.1219354e-05 -4.1639586e-05 -13.417081 0 188030 -13.417081 -13.417081 8.9236875e-09 4.508187e-08 -4.4672529e-08 2.6361722e-08 -13.417081 0 Loop time of 8.72823 on 1 procs for 706 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4168709853 -13.4170808029 -13.4170808029 Force two-norm initial, final = 0.0642276 1.30393e-08 Force max component initial, final = 0.062982 2.62855e-09 Final line search alpha, max atom move = 0.5 1.31428e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4443 | 8.4443 | 8.4443 | 0.0 | 96.75 Neigh | 0.045456 | 0.045456 | 0.045456 | 0.0 | 0.52 Comm | 0.03975 | 0.03975 | 0.03975 | 0.0 | 0.46 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.01 Other | | 0.1977 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188030 -13.421541 -13.421541 -7.6328113 1.6264948 -0.3657343 -24.159195 -13.421541 0 188100 -13.421867 -13.421867 -0.11016681 -0.23885643 -0.030986708 -0.060657297 -13.421867 0 188200 -13.421875 -13.421875 -0.022181097 -0.022708056 -0.026425314 -0.017409922 -13.421875 0 188300 -13.421875 -13.421875 0.00025475216 0.021253541 0.011930718 -0.032420002 -13.421875 0 188400 -13.421875 -13.421875 0.002356518 0.00086923322 0.0011020474 0.0050982733 -13.421875 0 188500 -13.421875 -13.421875 -0.0040123971 -0.0053159311 -0.0057500787 -0.00097118154 -13.421875 0 188600 -13.421875 -13.421875 -0.00017085721 0.00082089234 0.00035758444 -0.0016910484 -13.421875 0 188700 -13.421875 -13.421875 0.00035422489 0.0002931621 0.00030163591 0.00046787667 -13.421875 0 188800 -13.421875 -13.421875 -9.2750567e-06 -4.2822174e-06 1.2178171e-05 -3.5721124e-05 -13.421875 0 188900 -13.421875 -13.421875 7.7003026e-08 1.2797483e-07 2.3584818e-07 -1.3281393e-07 -13.421875 0 189000 -13.421875 -13.421875 9.5414653e-10 4.1635868e-10 7.2633917e-10 1.7197417e-09 -13.421875 0 189006 -13.421875 -13.421875 1.2152972e-10 -2.8727361e-10 -3.3254102e-11 6.8511686e-10 -13.421875 0 Loop time of 9.7712 on 1 procs for 976 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4215409206 -13.421874701 -13.421874701 Force two-norm initial, final = 0.0801861 3.85445e-12 Force max component initial, final = 0.0786423 2.23016e-12 Final line search alpha, max atom move = 1 2.23016e-12 Iterations, force evaluations = 976 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4427 | 9.4427 | 9.4427 | 0.0 | 96.64 Neigh | 0.023178 | 0.023178 | 0.023178 | 0.0 | 0.24 Comm | 0.079128 | 0.079128 | 0.079128 | 0.0 | 0.81 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.01 Other | | 0.2247 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189006 -13.427291 -13.427291 -9.1436618 1.6815939 -0.32336098 -28.789218 -13.427291 0 189100 -13.427771 -13.427771 0.15703261 -0.081161551 0.3216994 0.23055998 -13.427771 0 189200 -13.427774 -13.427774 -0.0384807 0.020900983 -0.21142116 0.075078072 -13.427774 0 189300 -13.427776 -13.427776 0.11909765 -0.087024449 0.37265194 0.071665446 -13.427776 0 189400 -13.427777 -13.427777 0.0012207502 0.0099966535 -0.019533175 0.013198772 -13.427777 0 189500 -13.427777 -13.427777 -0.0054846526 0.0155053 -0.0093590608 -0.022600197 -13.427777 0 189600 -13.427777 -13.427777 -0.017177016 -0.057100768 -0.0092030937 0.014772813 -13.427777 0 189700 -13.427777 -13.427777 0.021725379 0.012170606 0.033424207 0.019581325 -13.427777 0 189800 -13.427777 -13.427777 0.0074580267 -0.0088220693 0.010890937 0.020305213 -13.427777 0 189900 -13.427777 -13.427777 0.0013865685 0.003243523 -0.00084536684 0.0017615493 -13.427777 0 190000 -13.427777 -13.427777 0.00028023509 0.00036738271 0.00030961913 0.00016370342 -13.427777 0 190063 -13.427777 -13.427777 -1.1606757e-07 5.5764812e-07 1.3468583e-06 -2.2527092e-06 -13.427777 0 Loop time of 10.2124 on 1 procs for 1057 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4272914455 -13.4277770168 -13.4277770168 Force two-norm initial, final = 0.0954966 1.68157e-07 Force max component initial, final = 0.0936814 3.45804e-08 Final line search alpha, max atom move = 0.5 1.72902e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8628 | 9.8628 | 9.8628 | 0.0 | 96.58 Neigh | 0.04128 | 0.04128 | 0.04128 | 0.0 | 0.40 Comm | 0.081908 | 0.081908 | 0.081908 | 0.0 | 0.80 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.01 Other | | 0.2249 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 190063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190063 -13.434174 -13.434174 -10.46868 1.7295088 0.032283557 -33.167834 -13.434174 0 190100 -13.434794 -13.434794 -4.1636356 3.0173858 -10.961772 -4.5465206 -13.434794 0 190200 -13.434835 -13.434835 -0.024146994 0.086238072 0.26747529 -0.42615434 -13.434835 0 190300 -13.434836 -13.434836 0.022031669 0.089847214 0.083882927 -0.10763514 -13.434836 0 190400 -13.434836 -13.434836 0.076017336 0.12277909 0.10255655 0.0027163664 -13.434836 0 190500 -13.434836 -13.434836 0.12564587 0.10062315 0.13401018 0.14230429 -13.434836 0 190600 -13.434836 -13.434836 0.0085992398 0.0046702186 0.0089562364 0.012171264 -13.434836 0 190700 -13.434836 -13.434836 0.00013837902 0.00011762636 9.9366063e-05 0.00019814464 -13.434836 0 190769 -13.434836 -13.434836 -6.1473497e-09 1.9099735e-07 -1.4321177e-07 -6.6227627e-08 -13.434836 0 Loop time of 7.41513 on 1 procs for 706 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4341741215 -13.4348363535 -13.4348363535 Force two-norm initial, final = 0.109979 2.48533e-08 Force max component initial, final = 0.107885 5.45921e-09 Final line search alpha, max atom move = 0.5 2.7296e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1675 | 7.1675 | 7.1675 | 0.0 | 96.66 Neigh | 0.042003 | 0.042003 | 0.042003 | 0.0 | 0.57 Comm | 0.038514 | 0.038514 | 0.038514 | 0.0 | 0.52 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.01 Other | | 0.166 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190769 -13.442206 -13.442206 -12.04876 1.2148625 0.0049291622 -37.366071 -13.442206 0 190800 -13.442972 -13.442972 -0.38684711 -0.40407734 -0.45473167 -0.3017323 -13.442972 0 190900 -13.44306 -13.44306 -0.093723689 -0.3461424 0.20817808 -0.14320674 -13.44306 0 191000 -13.443063 -13.443063 -0.074867084 -0.24776029 -0.30105359 0.32421262 -13.443063 0 191100 -13.443064 -13.443064 0.29261348 0.36558417 0.077604298 0.43465197 -13.443064 0 191200 -13.443066 -13.443066 0.015886752 0.034748825 -0.035465871 0.048377302 -13.443066 0 191300 -13.443066 -13.443066 0.0022971873 0.029324521 -0.05834415 0.035911191 -13.443066 0 191400 -13.443066 -13.443066 0.0013439898 -0.00028155328 0.0098747707 -0.0055612481 -13.443066 0 191500 -13.443066 -13.443066 -0.0001102487 -0.0090799967 0.0004533982 0.0082958524 -13.443066 0 191600 -13.443066 -13.443066 8.3337059e-05 5.9324707e-05 -6.4697034e-05 0.0002553835 -13.443066 0 191700 -13.443066 -13.443066 -1.492166e-05 -2.5379715e-05 -4.0931628e-05 2.1546363e-05 -13.443066 0 191800 -13.443066 -13.443066 -4.0652011e-07 -4.6048324e-07 -2.8866667e-07 -4.7041043e-07 -13.443066 0 191832 -13.443066 -13.443066 -1.0054063e-09 -6.4572538e-10 -5.9881611e-10 -1.7716775e-09 -13.443066 0 Loop time of 9.67716 on 1 procs for 1063 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.442206208 -13.4430663287 -13.4430663287 Force two-norm initial, final = 0.12379 7.02905e-11 Force max component initial, final = 0.121483 1.45006e-11 Final line search alpha, max atom move = 0.5 7.25032e-12 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3558 | 9.3558 | 9.3558 | 0.0 | 96.68 Neigh | 0.054228 | 0.054228 | 0.054228 | 0.0 | 0.56 Comm | 0.070923 | 0.070923 | 0.070923 | 0.0 | 0.73 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0015266 | 0.0015266 | 0.0015266 | 0.0 | 0.02 Other | | 0.1944 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 58 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 : 191832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191832 -13.451354 -13.451354 -13.453182 0.4265226 0.15765206 -40.94372 -13.451354 0 191900 -13.452371 -13.452371 -1.1875125 2.0478667 0.67737803 -6.2877823 -13.452371 0 192000 -13.452413 -13.452413 -0.054703384 -0.17363785 -0.0025835463 0.012111246 -13.452413 0 192100 -13.452413 -13.452413 -0.041558149 -0.0020408667 -0.06177633 -0.060857251 -13.452413 0 192200 -13.452413 -13.452413 -0.057975035 -0.0227107 -0.098435524 -0.05277888 -13.452413 0 192300 -13.452413 -13.452413 0.027278035 0.016504625 0.047191171 0.018138307 -13.452413 0 192400 -13.452413 -13.452413 -0.00016824808 -0.00050621979 -0.00028050156 0.00028197711 -13.452413 0 192500 -13.452413 -13.452413 5.1915982e-05 -0.00014519604 0.00049473599 -0.000193792 -13.452413 0 192517 -13.452413 -13.452413 0.00014363506 0.00010111439 0.00019871443 0.00013107635 -13.452413 0 Loop time of 6.61188 on 1 procs for 685 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4513540285 -13.4524129636 -13.4524129636 Force two-norm initial, final = 0.135572 9.47954e-07 Force max component initial, final = 0.133044 6.45371e-07 Final line search alpha, max atom move = 1 6.45371e-07 Iterations, force evaluations = 685 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3235 | 6.3235 | 6.3235 | 0.0 | 95.64 Neigh | 0.077878 | 0.077878 | 0.077878 | 0.0 | 1.18 Comm | 0.057489 | 0.057489 | 0.057489 | 0.0 | 0.87 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.02 Other | | 0.1516 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192517 -13.461466 -13.461466 -14.423468 -0.5255705 0.6134282 -43.358263 -13.461466 0 192600 -13.46263 -13.46263 0.13226832 2.2211872 -0.26200209 -1.5623801 -13.46263 0 192700 -13.462678 -13.462678 0.00080753672 -0.0042228396 -0.029378865 0.036024315 -13.462678 0 192800 -13.462678 -13.462678 -0.0096989842 -0.045790192 -0.022039682 0.038732921 -13.462678 0 192900 -13.462678 -13.462678 -0.027462999 -0.025499962 -0.021868169 -0.035020866 -13.462678 0 193000 -13.462678 -13.462678 -0.013251614 -0.017102838 -0.014723546 -0.0079284579 -13.462678 0 193100 -13.462678 -13.462678 -0.00041007444 -0.0016769871 0.00049992284 -5.3159035e-05 -13.462678 0 193195 -13.462678 -13.462678 -0.00015880011 8.3599677e-05 -0.00034835719 -0.0002116428 -13.462678 0 Loop time of 7.70333 on 1 procs for 678 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4614664122 -13.4626781607 -13.4626781607 Force two-norm initial, final = 0.143585 1.366e-06 Force max component initial, final = 0.140807 1.13068e-06 Final line search alpha, max atom move = 1 1.13068e-06 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3261 | 7.3261 | 7.3261 | 0.0 | 95.10 Neigh | 0.082409 | 0.082409 | 0.082409 | 0.0 | 1.07 Comm | 0.097724 | 0.097724 | 0.097724 | 0.0 | 1.27 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.01 Other | | 0.1958 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 193195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193195 -13.47214 -13.47214 -14.951287 -2.0172636 1.1460953 -43.982693 -13.47214 0 193200 -13.472968 -13.472968 4.212665 13.828544 14.460545 -15.651093 -13.472968 0 193300 -13.473402 -13.473402 -0.51755408 -0.45905289 -1.1545696 0.060960199 -13.473402 0 193400 -13.473408 -13.473408 -0.12736667 0.10369656 -0.12258592 -0.36321065 -13.473408 0 193500 -13.473412 -13.473412 -0.12870987 -0.47284745 0.10435327 -0.017635436 -13.473412 0 193600 -13.473417 -13.473417 0.36481196 0.19012579 0.35454943 0.54976065 -13.473417 0 193700 -13.473417 -13.473417 -0.0081200226 0.010135839 -0.037573199 0.0030772925 -13.473417 0 193800 -13.473417 -13.473417 -0.0011106308 -0.0027242874 0.0043162614 -0.0049238666 -13.473417 0 193900 -13.473417 -13.473417 -0.00022800284 -0.00022639158 -0.00029077662 -0.0001668403 -13.473417 0 194000 -13.473417 -13.473417 -0.00018542856 -0.00033172913 -0.000534737 0.00031018044 -13.473417 0 194100 -13.473417 -13.473417 -6.9546767e-05 0.00023304542 0.00034720728 -0.00078889299 -13.473417 0 194200 -13.473417 -13.473417 9.2897121e-05 8.2614665e-05 6.8211739e-05 0.00012786496 -13.473417 0 194257 -13.473417 -13.473417 7.0837303e-09 -7.5092474e-07 -1.1417306e-06 1.9139065e-06 -13.473417 0 Loop time of 13.2776 on 1 procs for 1062 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4721402196 -13.4734169561 -13.4734169561 Force two-norm initial, final = 0.145825 1.1535e-08 Force max component initial, final = 0.142749 6.21223e-09 Final line search alpha, max atom move = 0.5 3.10611e-09 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.877 | 12.877 | 12.877 | 0.0 | 96.98 Neigh | 0.076259 | 0.076259 | 0.076259 | 0.0 | 0.57 Comm | 0.093025 | 0.093025 | 0.093025 | 0.0 | 0.70 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.01 Other | | 0.2293 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 48 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 : 194257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194257 -13.482689 -13.482689 -14.539246 -3.9977753 2.1656469 -41.78561 -13.482689 0 194300 -13.483775 -13.483775 0.33839503 -0.3829473 -0.25066858 1.648801 -13.483775 0 194400 -13.483852 -13.483852 0.28984193 0.17218742 0.58480529 0.11253308 -13.483852 0 194500 -13.483853 -13.483853 -0.14298646 -0.061873821 -0.13853355 -0.228552 -13.483853 0 194600 -13.483853 -13.483853 -0.010132694 -0.0067427005 -0.019877996 -0.0037773863 -13.483853 0 194700 -13.483853 -13.483853 -0.0038805314 -0.0036462866 -0.0028550209 -0.0051402866 -13.483853 0 194800 -13.483853 -13.483853 9.283721e-05 0.00014720757 0.00014171486 -1.0410799e-05 -13.483853 0 194900 -13.483853 -13.483853 -6.1304411e-07 -8.1138687e-06 -5.9180522e-06 1.2192789e-05 -13.483853 0 194966 -13.483853 -13.483853 3.5020714e-07 2.5660361e-08 6.4314875e-07 3.8181231e-07 -13.483853 0 Loop time of 6.74167 on 1 procs for 709 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4826891279 -13.4838527636 -13.4838527636 Force two-norm initial, final = 0.139147 3.96577e-09 Force max component initial, final = 0.135536 2.08497e-09 Final line search alpha, max atom move = 0.5 1.04248e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4785 | 6.4785 | 6.4785 | 0.0 | 96.10 Neigh | 0.080223 | 0.080223 | 0.080223 | 0.0 | 1.19 Comm | 0.040118 | 0.040118 | 0.040118 | 0.0 | 0.60 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.02 Other | | 0.1416 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 194966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194966 -13.491985 -13.491985 -12.672215 -6.1066533 3.7433968 -35.653388 -13.491985 0 195000 -13.492776 -13.492776 -0.50617792 -0.52953403 -0.99053074 0.0015310119 -13.492776 0 195100 -13.49283 -13.49283 0.004024461 -0.37267539 0.38177067 0.0029780976 -13.49283 0 195200 -13.492831 -13.492831 0.19017243 0.11571601 0.51760692 -0.062805625 -13.492831 0 195300 -13.492831 -13.492831 -0.0062380861 0.12125319 -0.14738058 0.0074131277 -13.492831 0 195400 -13.492831 -13.492831 0.012286956 0.019144457 0.017110039 0.00060637146 -13.492831 0 195500 -13.492831 -13.492831 -0.029600726 -0.0070684945 0.0046272862 -0.08636097 -13.492831 0 195600 -13.492831 -13.492831 -0.0034435745 0.0035816212 0.0017391607 -0.015651505 -13.492831 0 195649 -13.492831 -13.492831 -4.3667777e-05 -0.00017102802 -0.00021551086 0.00025553555 -13.492831 0 Loop time of 5.29697 on 1 procs for 683 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 = -13.4919845884 -13.492831267 -13.492831267 Force two-norm initial, final = 0.120322 2.07918e-06 Force max component initial, final = 0.115582 8.28491e-07 Final line search alpha, max atom move = 1 8.28491e-07 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0853 | 5.0853 | 5.0853 | 0.0 | 96.00 Neigh | 0.056982 | 0.056982 | 0.056982 | 0.0 | 1.08 Comm | 0.039958 | 0.039958 | 0.039958 | 0.0 | 0.75 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.02 Other | | 0.1135 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 195649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195649 -13.49868 -13.49868 -9.0248222 -8.0978904 5.8574065 -24.833983 -13.49868 0 195700 -13.49907 -13.49907 0.14673756 -0.81314026 0.80311618 0.45023675 -13.49907 0 195800 -13.499086 -13.499086 0.018137338 0.83426499 -0.37496617 -0.40488681 -13.499086 0 195900 -13.499087 -13.499087 0.20509348 -0.077481388 0.46631743 0.22644438 -13.499087 0 196000 -13.499088 -13.499088 -0.049350162 -0.033561475 -0.065230312 -0.049258698 -13.499088 0 196100 -13.499089 -13.499089 -0.0010855049 -0.0032563086 -0.0046567449 0.0046565389 -13.499089 0 196200 -13.499089 -13.499089 0.00024775407 3.9378755e-05 0.0002510955 0.00045278794 -13.499089 0 196300 -13.499089 -13.499089 -5.8850229e-06 1.7343219e-05 3.6228736e-05 -7.1227023e-05 -13.499089 0 196355 -13.499089 -13.499089 -2.2086153e-08 2.278657e-08 -4.3623571e-08 -4.5421457e-08 -13.499089 0 Loop time of 6.53194 on 1 procs for 706 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.498679874 -13.4990888517 -13.4990888517 Force two-norm initial, final = 0.0884048 2.07498e-08 Force max component initial, final = 0.0804708 5.64502e-09 Final line search alpha, max atom move = 0.5 2.82251e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2679 | 6.2679 | 6.2679 | 0.0 | 95.96 Neigh | 0.054281 | 0.054281 | 0.054281 | 0.0 | 0.83 Comm | 0.08208 | 0.08208 | 0.08208 | 0.0 | 1.26 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.02 Other | | 0.1261 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196355 -13.501698 -13.501698 -4.0446881 -9.61196 8.2551862 -10.777291 -13.501698 0 196400 -13.501775 -13.501775 0.21315965 0.060165263 0.36033711 0.21897657 -13.501775 0 196500 -13.501777 -13.501777 0.13008108 0.27167768 0.091889606 0.026675967 -13.501777 0 196600 -13.501777 -13.501777 0.048274665 0.046601874 0.03134009 0.066882031 -13.501777 0 196700 -13.501777 -13.501777 0.044617091 0.038784834 0.071188124 0.023878315 -13.501777 0 196800 -13.501778 -13.501778 -0.08006559 -0.15333162 0.0035847924 -0.090449945 -13.501778 0 196900 -13.501778 -13.501778 -0.031456912 0.012866109 -0.051900014 -0.055336829 -13.501778 0 197000 -13.501778 -13.501778 -0.011266707 -0.026567126 0.0050360141 -0.012269007 -13.501778 0 197100 -13.501778 -13.501778 -0.00066818462 -0.0010571713 -6.8414373e-05 -0.00087896818 -13.501778 0 197200 -13.501778 -13.501778 -9.7107794e-05 -8.8728715e-05 3.8890659e-05 -0.00024148533 -13.501778 0 197300 -13.501778 -13.501778 7.0762856e-06 6.7095361e-05 -4.9985888e-05 4.1193837e-06 -13.501778 0 197317 -13.501778 -13.501778 -2.6679163e-06 4.7937324e-06 -1.1178866e-05 -1.6186156e-06 -13.501778 0 Loop time of 8.94642 on 1 procs for 962 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5016981894 -13.5017779532 -13.5017779532 Force two-norm initial, final = 0.0544009 4.14855e-08 Force max component initial, final = 0.0349117 3.62002e-08 Final line search alpha, max atom move = 1 3.62002e-08 Iterations, force evaluations = 962 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6529 | 8.6529 | 8.6529 | 0.0 | 96.72 Neigh | 0.0094421 | 0.0094421 | 0.0094421 | 0.0 | 0.11 Comm | 0.066615 | 0.066615 | 0.066615 | 0.0 | 0.74 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0017805 | 0.0017805 | 0.0017805 | 0.0 | 0.02 Other | | 0.2153 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 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 : 197317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197317 -13.500974 -13.500974 0.85835884 -10.140018 9.6983332 3.016761 -13.500974 0 197400 -13.500988 -13.500988 0.010302625 0.02166181 0.029635967 -0.020389903 -13.500988 0 197500 -13.500988 -13.500988 0.00038107219 0.0010802658 0.00040600203 -0.00034305124 -13.500988 0 197600 -13.500988 -13.500988 -1.641743e-05 -1.812835e-05 -1.4699533e-05 -1.6424408e-05 -13.500988 0 197700 -13.500988 -13.500988 -8.0449117e-07 -5.0841079e-07 -9.5105975e-07 -9.5400298e-07 -13.500988 0 197800 -13.500988 -13.500988 -1.4128054e-07 -9.5525094e-08 -1.6996803e-07 -1.5834851e-07 -13.500988 0 197900 -13.500988 -13.500988 -5.7770551e-10 -5.6829756e-10 -4.6251339e-10 -7.0230559e-10 -13.500988 0 197933 -13.500988 -13.500988 1.9039501e-10 2.9656563e-10 6.4176519e-10 -3.6714579e-10 -13.500988 0 Loop time of 6.27871 on 1 procs for 616 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 = -13.5009739933 -13.500988398 -13.500988398 Force two-norm initial, final = 0.0465487 2.58613e-12 Force max component initial, final = 0.0328431 2.07825e-12 Final line search alpha, max atom move = 1 2.07825e-12 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1118 | 6.1118 | 6.1118 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053919 | 0.053919 | 0.053919 | 0.0 | 0.86 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.001349 | 0.001349 | 0.001349 | 0.0 | 0.02 Other | | 0.1114 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197933 -13.496784 -13.496784 6.556461 1.2994956 0.54959638 17.820291 -13.496784 0 198000 -13.496961 -13.496961 -0.6609903 -0.54532319 -1.193778 -0.24386972 -13.496961 0 198100 -13.496965 -13.496965 -0.022261702 -0.022636838 -0.032104253 -0.012044015 -13.496965 0 198200 -13.496965 -13.496965 0.016407207 0.028492967 0.017456818 0.0032718361 -13.496965 0 198300 -13.496965 -13.496965 -0.0027471305 -0.022768961 0.013718939 0.00080863027 -13.496965 0 198400 -13.496965 -13.496965 -0.017734378 -0.029201064 -0.0019045036 -0.022097568 -13.496965 0 198500 -13.496965 -13.496965 0.013091431 0.024003077 0.0011355879 0.014135628 -13.496965 0 198600 -13.496965 -13.496965 2.6602023e-05 8.7830687e-05 -0.0001767005 0.00016867588 -13.496965 0 198642 -13.496965 -13.496965 3.0407238e-08 -2.3872895e-06 2.4374051e-06 4.1106102e-08 -13.496965 0 Loop time of 5.92515 on 1 procs for 709 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4967841464 -13.4969648647 -13.4969648647 Force two-norm initial, final = 0.0591677 3.21718e-08 Force max component initial, final = 0.0577207 7.8967e-09 Final line search alpha, max atom move = 0.5 3.94835e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.685 | 5.685 | 5.685 | 0.0 | 95.95 Neigh | 0.046342 | 0.046342 | 0.046342 | 0.0 | 0.78 Comm | 0.043772 | 0.043772 | 0.043772 | 0.0 | 0.74 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.02 Other | | 0.1484 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 198642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198642 -13.492681 -13.492681 6.5103018 -8.3721319 9.4932088 18.409829 -13.492681 0 198700 -13.492877 -13.492877 0.085743168 -0.045825587 0.1716774 0.13137769 -13.492877 0 198800 -13.492881 -13.492881 0.024706185 0.054711509 0.0034289438 0.015978104 -13.492881 0 198900 -13.492881 -13.492881 0.017650052 -0.0020272322 0.035735307 0.019242079 -13.492881 0 199000 -13.492881 -13.492881 -0.0034891416 -0.001316612 -0.0026158294 -0.0065349833 -13.492881 0 199100 -13.492881 -13.492881 -0.000476398 -7.5510034e-05 -4.9163224e-05 -0.0013045207 -13.492881 0 199200 -13.492881 -13.492881 -1.8869763e-06 6.2180482e-07 -1.8088217e-06 -4.473912e-06 -13.492881 0 199300 -13.492881 -13.492881 -3.3751663e-08 -4.5941678e-08 -2.7793806e-08 -2.7519506e-08 -13.492881 0 199354 -13.492881 -13.492881 -1.3671751e-10 -4.2835232e-10 2.5117262e-10 -2.3297282e-10 -13.492881 0 Loop time of 7.53136 on 1 procs for 712 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4926813842 -13.4928809596 -13.4928809596 Force two-norm initial, final = 0.0734718 2.93348e-11 Force max component initial, final = 0.0596419 7.81654e-12 Final line search alpha, max atom move = 0.5 3.90827e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.291 | 7.291 | 7.291 | 0.0 | 96.81 Neigh | 0.018398 | 0.018398 | 0.018398 | 0.0 | 0.24 Comm | 0.051043 | 0.051043 | 0.051043 | 0.0 | 0.68 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0094593 | 0.0094593 | 0.0094593 | 0.0 | 0.13 Other | | 0.1612 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 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 : 199354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199354 -13.4874 -13.4874 8.452411 -7.3563744 9.0857557 23.627852 -13.4874 0 199400 -13.487693 -13.487693 0.94247785 1.509906 0.24302376 1.0745037 -13.487693 0 199500 -13.487713 -13.487713 -0.037000082 -0.10150624 -0.010645346 0.0011513385 -13.487713 0 199600 -13.487713 -13.487713 -0.013079138 0.015881236 -0.04067739 -0.01444126 -13.487713 0 199700 -13.487713 -13.487713 -0.00012866968 -0.083879385 -0.041884141 0.12537752 -13.487713 0 199800 -13.487713 -13.487713 -0.00073853581 0.0034097252 0.0077098938 -0.013335226 -13.487713 0 199900 -13.487713 -13.487713 -0.016952924 -0.021137515 -0.016149253 -0.013572004 -13.487713 0 200000 -13.487713 -13.487713 0.0089051746 0.0087545463 0.011761595 0.0061993829 -13.487713 0 200100 -13.487713 -13.487713 0.0022585682 0.0043126073 0.0011373278 0.0013257695 -13.487713 0 200200 -13.487713 -13.487713 0.001082164 1.9601686e-05 0.0024160564 0.00081083382 -13.487713 0 200234 -13.487713 -13.487713 0.00063644703 0.0010789782 0.00057339843 0.00025696449 -13.487713 0 Loop time of 9.22434 on 1 procs for 880 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.487400013 -13.4877128913 -13.4877128913 Force two-norm initial, final = 0.0869313 4.72259e-06 Force max component initial, final = 0.076562 3.49779e-06 Final line search alpha, max atom move = 1 3.49779e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.844 | 8.844 | 8.844 | 0.0 | 95.88 Neigh | 0.039182 | 0.039182 | 0.039182 | 0.0 | 0.42 Comm | 0.096908 | 0.096908 | 0.096908 | 0.0 | 1.05 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.0023155 | 0.0023155 | 0.0023155 | 0.0 | 0.03 Other | | 0.2415 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 200234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200234 -13.482073 -13.482073 8.4789762 -6.4123305 7.9295943 23.919665 -13.482073 0 200300 -13.482391 -13.482391 0.19409578 0.12057461 0.17486678 0.28684595 -13.482391 0 200400 -13.482398 -13.482398 -0.00067056279 0.0081764266 0.011942923 -0.022131038 -13.482398 0 200500 -13.482398 -13.482398 -0.016468311 -0.016588999 -0.0098931602 -0.022922774 -13.482398 0 200600 -13.482398 -13.482398 -0.0032282462 -0.0041204581 -0.0027762958 -0.0027879846 -13.482398 0 200700 -13.482398 -13.482398 0.0031513377 0.0017762694 0.0038562456 0.0038214982 -13.482398 0 200775 -13.482398 -13.482398 4.182341e-07 8.5471741e-06 1.5577246e-06 -8.8501964e-06 -13.482398 0 Loop time of 6.73036 on 1 procs for 541 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 = -13.4820726314 -13.4823982573 -13.4823982573 Force two-norm initial, final = 0.085901 6.64406e-08 Force max component initial, final = 0.077528 2.86836e-08 Final line search alpha, max atom move = 1 2.86836e-08 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5034 | 6.5034 | 6.5034 | 0.0 | 96.63 Neigh | 0.052107 | 0.052107 | 0.052107 | 0.0 | 0.77 Comm | 0.054361 | 0.054361 | 0.054361 | 0.0 | 0.81 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.005399 | 0.005399 | 0.005399 | 0.0 | 0.08 Other | | 0.1149 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 200775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200775 -13.47728 -13.47728 8.0741688 -5.097888 6.772106 22.548288 -13.47728 0 200800 -13.477523 -13.477523 0.48296026 1.9386292 -0.97277762 0.48302917 -13.477523 0 200900 -13.477556 -13.477556 0.0005962528 0.019632345 0.0064979151 -0.024341501 -13.477556 0 201000 -13.477556 -13.477556 -0.0038636952 -0.013845629 0.0036578533 -0.00140331 -13.477556 0 201100 -13.477556 -13.477556 0.00061657724 -0.0054932042 0.0029697868 0.0043731491 -13.477556 0 201200 -13.477556 -13.477556 0.012355136 0.011680638 0.0088721842 0.016512585 -13.477556 0 201300 -13.477556 -13.477556 0.00029697655 0.00029574168 0.00071741557 -0.00012222758 -13.477556 0 201400 -13.477556 -13.477556 2.5124845e-05 1.6566023e-05 0.00017070672 -0.0001118982 -13.477556 0 201500 -13.477556 -13.477556 -1.5545396e-06 1.1675054e-06 -3.2271229e-06 -2.6040013e-06 -13.477556 0 201600 -13.477556 -13.477556 -5.9491656e-06 -4.6826743e-05 1.0099369e-06 2.7969309e-05 -13.477556 0 201700 -13.477556 -13.477556 4.3311079e-06 6.9981274e-06 2.1875435e-06 3.8076529e-06 -13.477556 0 201800 -13.477556 -13.477556 -8.2288655e-08 -8.8484744e-08 1.1904414e-07 -2.7742536e-07 -13.477556 0 201838 -13.477556 -13.477556 -2.0754134e-08 -2.131019e-08 -2.1002745e-08 -1.9949467e-08 -13.477556 0 Loop time of 10.9496 on 1 procs for 1063 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4772796229 -13.4775557196 -13.4775557196 Force two-norm initial, final = 0.0795546 2.01669e-10 Force max component initial, final = 0.0731025 6.9113e-11 Final line search alpha, max atom move = 0.5 3.45565e-11 Iterations, force evaluations = 1063 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 95.71 Neigh | 0.024437 | 0.024437 | 0.024437 | 0.0 | 0.22 Comm | 0.13966 | 0.13966 | 0.13966 | 0.0 | 1.28 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.01 Modify | 0.0027769 | 0.0027769 | 0.0027769 | 0.0 | 0.03 Other | | 0.3022 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 201838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201838 -13.473362 -13.473362 6.7379829 -3.7540492 5.2971337 18.670864 -13.473362 0 201900 -13.473549 -13.473549 -0.069188194 -0.004259565 -0.16393021 -0.039374803 -13.473549 0 202000 -13.473552 -13.473552 -0.00320298 0.0060658483 0.02680108 -0.042475868 -13.473552 0 202100 -13.473552 -13.473552 0.0031561816 0.0023063864 0.0014857886 0.0056763697 -13.473552 0 202200 -13.473552 -13.473552 -0.0001199821 -0.0013579141 -0.0010923441 0.0020903119 -13.473552 0 202300 -13.473552 -13.473552 7.470778e-05 1.1227362e-05 -4.8157858e-05 0.00026105383 -13.473552 0 202400 -13.473552 -13.473552 3.3381209e-05 6.9275446e-05 3.3087398e-05 -2.2192174e-06 -13.473552 0 202500 -13.473552 -13.473552 -1.7732221e-05 1.8960884e-05 -1.7145084e-05 -5.5012464e-05 -13.473552 0 202544 -13.473552 -13.473552 -6.9703176e-08 -4.5301876e-08 -9.0452694e-08 -7.3354959e-08 -13.473552 0 Loop time of 9.22374 on 1 procs for 706 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4733623517 -13.4735524324 -13.4735524324 Force two-norm initial, final = 0.0653094 1.58746e-08 Force max component initial, final = 0.0605474 3.47684e-09 Final line search alpha, max atom move = 0.5 1.73842e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8065 | 8.8065 | 8.8065 | 0.0 | 95.48 Neigh | 0.018902 | 0.018902 | 0.018902 | 0.0 | 0.20 Comm | 0.098102 | 0.098102 | 0.098102 | 0.0 | 1.06 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0020907 | 0.0020907 | 0.0020907 | 0.0 | 0.02 Other | | 0.2977 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 202544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202544 -13.470466 -13.470466 4.8956902 -2.8065023 3.6879206 13.805652 -13.470466 0 202600 -13.470569 -13.470569 -0.12007961 -0.14577967 -0.044148509 -0.17031065 -13.470569 0 202700 -13.47057 -13.47057 -0.0619517 -0.016402233 -0.092114368 -0.077338498 -13.47057 0 202800 -13.470571 -13.470571 -0.028419356 -0.051231655 0.0018156058 -0.035842018 -13.470571 0 202900 -13.470571 -13.470571 -0.0021991874 0.013812 -0.024953609 0.004544047 -13.470571 0 203000 -13.470571 -13.470571 -0.0037290091 -0.0024289253 -0.0057190614 -0.0030390405 -13.470571 0 203100 -13.470571 -13.470571 0.0020840308 0.0018197747 0.00032843 0.0041038875 -13.470571 0 203169 -13.470571 -13.470571 0.00045905155 0.00093354534 0.00025139172 0.00019221759 -13.470571 0 Loop time of 6.96282 on 1 procs for 625 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 = -13.470465606 -13.4705708102 -13.4705708102 Force two-norm initial, final = 0.0481265 3.30488e-06 Force max component initial, final = 0.04478 3.02866e-06 Final line search alpha, max atom move = 1 3.02866e-06 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6502 | 6.6502 | 6.6502 | 0.0 | 95.51 Neigh | 0.0084567 | 0.0084567 | 0.0084567 | 0.0 | 0.12 Comm | 0.092155 | 0.092155 | 0.092155 | 0.0 | 1.32 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0015163 | 0.0015163 | 0.0015163 | 0.0 | 0.02 Other | | 0.2102 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203169 -13.468671 -13.468671 3.1093046 -1.7602035 2.366718 8.7213992 -13.468671 0 203200 -13.46871 -13.46871 -0.24088576 0.81553408 -1.1667475 -0.3714439 -13.46871 0 203300 -13.468712 -13.468712 0.0030878544 0.01084533 0.03835546 -0.039937227 -13.468712 0 203400 -13.468712 -13.468712 0.00022136821 0.0022941885 -0.0018280445 0.00019796066 -13.468712 0 203500 -13.468712 -13.468712 7.1232738e-06 -1.4445169e-05 1.4292833e-05 2.1522157e-05 -13.468712 0 203525 -13.468712 -13.468712 -3.8925206e-07 -2.2532941e-07 -6.5371946e-07 -2.8870729e-07 -13.468712 0 Loop time of 4.98815 on 1 procs for 356 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4686706405 -13.4687121574 -13.4687121574 Force two-norm initial, final = 0.0304096 6.77751e-08 Force max component initial, final = 0.0282934 1.69177e-08 Final line search alpha, max atom move = 0.5 8.45883e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7565 | 4.7565 | 4.7565 | 0.0 | 95.36 Neigh | 0.021873 | 0.021873 | 0.021873 | 0.0 | 0.44 Comm | 0.04679 | 0.04679 | 0.04679 | 0.0 | 0.94 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.02 Other | | 0.1619 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 203525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203525 -13.468015 -13.468015 1.0987174 -0.82078024 0.92001103 3.1969214 -13.468015 0 203600 -13.46802 -13.46802 -0.079377314 -0.087062126 -0.20106891 0.049999099 -13.46802 0 203700 -13.468021 -13.468021 -0.01588915 0.0044916549 -0.049136487 -0.003022618 -13.468021 0 203800 -13.468021 -13.468021 -0.0090535928 -0.010869546 -0.019702314 0.0034110813 -13.468021 0 203900 -13.468021 -13.468021 0.0071144521 0.00906042 0.0099319742 0.0023509621 -13.468021 0 204000 -13.468021 -13.468021 -0.00012239511 0.0013026509 0.00054367727 -0.0022135135 -13.468021 0 204100 -13.468021 -13.468021 -1.0025682e-05 -8.9513538e-06 -6.9495714e-06 -1.4176121e-05 -13.468021 0 204101 -13.468021 -13.468021 -9.2770931e-06 -4.3126211e-05 -3.0074947e-05 4.5369879e-05 -13.468021 0 Loop time of 7.88061 on 1 procs for 576 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 = -13.4680147686 -13.4680205984 -13.4680205984 Force two-norm initial, final = 0.0113197 2.26384e-07 Force max component initial, final = 0.0103724 1.47201e-07 Final line search alpha, max atom move = 1 1.47201e-07 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5728 | 7.5728 | 7.5728 | 0.0 | 96.09 Neigh | 0.0040612 | 0.0040612 | 0.0040612 | 0.0 | 0.05 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 1.35 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.01375 | 0.01375 | 0.01375 | 0.0 | 0.17 Other | | 0.1831 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 204101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204101 -13.468502 -13.468502 -0.71491486 0.50794746 -0.53552677 -2.1171653 -13.468502 0 204200 -13.468505 -13.468505 -0.0078988131 0.028014467 -0.017227811 -0.034483095 -13.468505 0 204300 -13.468505 -13.468505 -0.0032052437 -0.0018956933 -0.003226624 -0.0044934137 -13.468505 0 204400 -13.468505 -13.468505 -4.1858627e-05 -7.0943824e-05 -3.022546e-05 -2.4406598e-05 -13.468505 0 204456 -13.468505 -13.468505 -4.1305049e-09 1.1049767e-09 -5.7712049e-09 -7.7252867e-09 -13.468505 0 Loop time of 4.75865 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.468502137 -13.4685046642 -13.4685046642 Force two-norm initial, final = 0.00740502 4.41291e-09 Force max component initial, final = 0.00686938 1.06423e-09 Final line search alpha, max atom move = 0.5 5.32115e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6046 | 4.6046 | 4.6046 | 0.0 | 96.76 Neigh | 0.00247 | 0.00247 | 0.00247 | 0.0 | 0.05 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 0.52 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.02 Other | | 0.1257 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 204456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204456 -13.470126 -13.470126 -2.4652239 1.6790524 -1.8604187 -7.2143052 -13.470126 0 204500 -13.470156 -13.470156 -0.05086377 -0.11449936 -0.2045349 0.16644294 -13.470156 0 204600 -13.470157 -13.470157 0.0056735748 -0.037288107 0.036413313 0.017895519 -13.470157 0 204700 -13.470157 -13.470157 4.0083554e-05 0.0028692735 -0.00058468194 -0.0021643409 -13.470157 0 204800 -13.470157 -13.470157 7.1917469e-05 0.00011606497 4.8217992e-05 5.1469443e-05 -13.470157 0 204811 -13.470157 -13.470157 -6.8772182e-09 1.6375891e-07 -1.9478695e-07 1.0396389e-08 -13.470157 0 Loop time of 4.76436 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4701262771 -13.4701567285 -13.4701567285 Force two-norm initial, final = 0.0252354 2.23505e-08 Force max component initial, final = 0.023407 5.05144e-09 Final line search alpha, max atom move = 0.5 2.52572e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6087 | 4.6087 | 4.6087 | 0.0 | 96.73 Neigh | 0.012519 | 0.012519 | 0.012519 | 0.0 | 0.26 Comm | 0.065558 | 0.065558 | 0.065558 | 0.0 | 1.38 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.02 Other | | 0.07651 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 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 : 204811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204811 -13.472863 -13.472863 -4.387819 2.2419094 -3.2236006 -12.181766 -13.472863 0 204900 -13.472949 -13.472949 -0.12863178 0.52447757 -0.72500461 -0.18536829 -13.472949 0 205000 -13.47295 -13.47295 0.011209213 -0.052368028 -0.005211605 0.091207271 -13.47295 0 205100 -13.47295 -13.47295 0.014150434 0.017974694 0.024461389 1.5217745e-05 -13.47295 0 205200 -13.47295 -13.47295 0.029609914 0.015975073 0.024881052 0.047973618 -13.47295 0 205300 -13.47295 -13.47295 0.0022845173 0.0044363032 0.00018803878 0.00222921 -13.47295 0 205388 -13.47295 -13.47295 3.129349e-05 2.2271699e-05 6.019191e-05 1.1416861e-05 -13.47295 0 Loop time of 7.89912 on 1 procs for 577 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 = -13.4728626931 -13.4729497868 -13.4729497868 Force two-norm initial, final = 0.0422868 2.19735e-07 Force max component initial, final = 0.0395205 1.9525e-07 Final line search alpha, max atom move = 1 1.9525e-07 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.611 | 7.611 | 7.611 | 0.0 | 96.35 Neigh | 0.046666 | 0.046666 | 0.046666 | 0.0 | 0.59 Comm | 0.055828 | 0.055828 | 0.055828 | 0.0 | 0.71 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.02 Other | | 0.184 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 205388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205388 -13.476631 -13.476631 -5.9108779 3.4013363 -4.6176086 -16.516361 -13.476631 0 205400 -13.476763 -13.476763 0.86374548 -4.3671869 4.6822198 2.2762035 -13.476763 0 205500 -13.476794 -13.476794 0.095983245 0.057900119 0.38017259 -0.15012297 -13.476794 0 205600 -13.476794 -13.476794 -0.0012819156 -0.055099073 0.032203534 0.019049792 -13.476794 0 205700 -13.476794 -13.476794 0.0030992069 0.015863268 0.0047838377 -0.011349485 -13.476794 0 205800 -13.476794 -13.476794 0.00049570985 0.0025878918 -0.00040439664 -0.00069636556 -13.476794 0 205900 -13.476794 -13.476794 2.3845733e-06 0.0001736333 0.00062840903 -0.00079488861 -13.476794 0 206000 -13.476794 -13.476794 -6.3389158e-05 -0.00010343906 7.4854763e-05 -0.00016158318 -13.476794 0 206099 -13.476794 -13.476794 -3.7665247e-09 5.9122162e-07 5.7708625e-07 -1.1796074e-06 -13.476794 0 Loop time of 9.69649 on 1 procs for 711 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4766313679 -13.4767944975 -13.4767944975 Force two-norm initial, final = 0.0577488 2.25331e-08 Force max component initial, final = 0.0535745 5.32741e-09 Final line search alpha, max atom move = 0.5 2.6637e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3442 | 9.3442 | 9.3442 | 0.0 | 96.37 Neigh | 0.068076 | 0.068076 | 0.068076 | 0.0 | 0.70 Comm | 0.1308 | 0.1308 | 0.1308 | 0.0 | 1.35 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.001827 | 0.001827 | 0.001827 | 0.0 | 0.02 Other | | 0.1513 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 206099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206099 -13.481277 -13.481277 -6.8842248 4.4574688 -5.6757495 -19.434394 -13.481277 0 206100 -13.481288 -13.481288 3.0056334 6.3231446 2.4797518 0.21400386 -13.481288 0 206200 -13.481517 -13.481517 0.0090889592 -0.0018124787 0.0092806076 0.019798749 -13.481517 0 206300 -13.481519 -13.481519 0.016866995 0.028128575 0.001136047 0.021336362 -13.481519 0 206400 -13.481519 -13.481519 0.015054893 0.029785229 0.011088664 0.0042907873 -13.481519 0 206500 -13.481519 -13.481519 -0.0022808746 -0.00096478483 -0.0013127647 -0.0045650742 -13.481519 0 206600 -13.481519 -13.481519 -0.0014184318 0.0026331858 0.0012964514 -0.0081849326 -13.481519 0 206700 -13.481519 -13.481519 -5.4610465e-05 0.00066906074 0.00078139974 -0.0016142919 -13.481519 0 206800 -13.481519 -13.481519 2.557643e-05 4.7665435e-05 4.7193592e-05 -1.8129739e-05 -13.481519 0 206803 -13.481519 -13.481519 1.1200512e-05 -1.2052028e-06 -6.9004816e-07 3.5496786e-05 -13.481519 0 Loop time of 9.76877 on 1 procs for 704 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4812774133 -13.4815186543 -13.4815186543 Force two-norm initial, final = 0.068519 1.44784e-07 Force max component initial, final = 0.0630265 1.15122e-07 Final line search alpha, max atom move = 0.5 5.7561e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4994 | 9.4994 | 9.4994 | 0.0 | 97.24 Neigh | 0.031625 | 0.031625 | 0.031625 | 0.0 | 0.32 Comm | 0.052243 | 0.052243 | 0.052243 | 0.0 | 0.53 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.02 Other | | 0.1832 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 206803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206803 -13.486507 -13.486507 -7.7110299 5.3923932 -6.9243912 -21.601092 -13.486507 0 206900 -13.486803 -13.486803 1.3515365 2.419281 0.24470674 1.3906217 -13.486803 0 207000 -13.486806 -13.486806 0.06228285 -0.0065365771 0.16606963 0.0273155 -13.486806 0 207100 -13.486806 -13.486806 -0.004949556 0.077598861 0.010879904 -0.10332743 -13.486806 0 207200 -13.486806 -13.486806 0.020426964 -0.0011183432 0.029604174 0.032795063 -13.486806 0 207300 -13.486806 -13.486806 -0.0031115704 -0.015369118 0.017159571 -0.011125165 -13.486806 0 207400 -13.486806 -13.486806 -0.0073049797 -0.0006146989 0.011858351 -0.033158591 -13.486806 0 207500 -13.486806 -13.486806 0.010335745 0.014569337 0.015267549 0.00117035 -13.486806 0 207600 -13.486806 -13.486806 -0.013719571 -0.012951341 -0.011261709 -0.016945664 -13.486806 0 207700 -13.486806 -13.486806 -9.3133122e-05 -0.00062138534 0.0013882914 -0.0010463054 -13.486806 0 207800 -13.486806 -13.486806 0.0001110534 0.0005669046 -0.00024082799 7.0835901e-06 -13.486806 0 207900 -13.486806 -13.486806 1.5798676e-06 -3.7445652e-07 5.047521e-06 6.6538222e-08 -13.486806 0 208000 -13.486806 -13.486806 4.9491333e-08 1.4083406e-07 7.8726414e-08 -7.1086477e-08 -13.486806 0 208091 -13.486806 -13.486806 -8.2511005e-11 -1.5603129e-10 1.2921185e-10 -2.2071357e-10 -13.486806 0 Loop time of 17.6427 on 1 procs for 1288 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 = -13.4865074094 -13.4868064206 -13.4868064206 Force two-norm initial, final = 0.0770091 1.04304e-12 Force max component initial, final = 0.0700357 7.15641e-13 Final line search alpha, max atom move = 1 7.15641e-13 Iterations, force evaluations = 1288 2571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.96 | 16.96 | 16.96 | 0.0 | 96.13 Neigh | 0.078808 | 0.078808 | 0.078808 | 0.0 | 0.45 Comm | 0.13712 | 0.13712 | 0.13712 | 0.0 | 0.78 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.015372 | 0.015372 | 0.015372 | 0.0 | 0.09 Other | | 0.4511 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 32 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 : 208091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208091 -13.491802 -13.491802 -7.6344299 6.4422402 -7.9073004 -21.438229 -13.491802 0 208100 -13.492 -13.492 -1.0575368 -0.66837485 -0.7200935 -1.7841421 -13.492 0 208200 -13.492098 -13.492098 0.10406276 0.090758337 0.14207251 0.079357419 -13.492098 0 208300 -13.4921 -13.4921 0.096159588 0.14535021 0.0062090458 0.13691951 -13.4921 0 208400 -13.492101 -13.492101 0.060135819 0.26424117 -0.084543023 0.00070930761 -13.492101 0 208500 -13.492102 -13.492102 0.010505209 0.0047397014 0.011475561 0.015300363 -13.492102 0 208600 -13.492102 -13.492102 -0.0014665373 0.0019429913 -0.0013936281 -0.0049489751 -13.492102 0 208700 -13.492102 -13.492102 -0.0011971373 -0.0019060116 -0.0045916025 0.0029062022 -13.492102 0 208800 -13.492102 -13.492102 -0.0015087491 0.0071885558 -0.0041592334 -0.0075555696 -13.492102 0 208900 -13.492102 -13.492102 -2.6954823e-06 3.5742592e-07 -2.1406594e-05 1.2962722e-05 -13.492102 0 209000 -13.492102 -13.492102 4.5764265e-06 5.7968526e-06 5.0431133e-06 2.8893136e-06 -13.492102 0 209100 -13.492102 -13.492102 -7.976842e-07 -1.3254743e-06 6.4879002e-07 -1.7163683e-06 -13.492102 0 209148 -13.492102 -13.492102 -2.3003649e-09 -1.6093387e-09 -4.3301551e-09 -9.616009e-10 -13.492102 0 Loop time of 14.473 on 1 procs for 1057 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4918020282 -13.4921021623 -13.4921021623 Force two-norm initial, final = 0.0783403 1.63711e-09 Force max component initial, final = 0.0694886 3.30067e-10 Final line search alpha, max atom move = 0.5 1.65033e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.93 | 13.93 | 13.93 | 0.0 | 96.25 Neigh | 0.020456 | 0.020456 | 0.020456 | 0.0 | 0.14 Comm | 0.17973 | 0.17973 | 0.17973 | 0.0 | 1.24 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0026598 | 0.0026598 | 0.0026598 | 0.0 | 0.02 Other | | 0.3398 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209148 -13.496313 -13.496313 -6.3419283 7.6306461 -8.5867734 -18.069658 -13.496313 0 209200 -13.496519 -13.496519 -3.3930495 -3.8054001 -2.0987532 -4.2749951 -13.496519 0 209300 -13.496526 -13.496526 -0.28100595 -0.23404773 -0.50887686 -0.10009325 -13.496526 0 209400 -13.496526 -13.496526 0.0014278626 -0.0087124202 0.037984548 -0.02498854 -13.496526 0 209500 -13.496526 -13.496526 -0.0016009377 -5.122328e-05 -0.0079435395 0.0031919496 -13.496526 0 209600 -13.496526 -13.496526 -0.028562941 -0.013969056 -0.047951917 -0.023767851 -13.496526 0 209700 -13.496526 -13.496526 0.0020398867 0.0013352145 0.0020465433 0.0027379023 -13.496526 0 209800 -13.496526 -13.496526 -2.6431282e-05 6.1317116e-05 -3.0644577e-05 -0.00010996639 -13.496526 0 209900 -13.496526 -13.496526 -7.1033784e-05 -2.6984616e-05 -3.7068569e-05 -0.00014904817 -13.496526 0 210000 -13.496526 -13.496526 -1.5993425e-07 -9.6456873e-08 -5.7650768e-08 -3.256951e-07 -13.496526 0 210030 -13.496526 -13.496526 -3.2825911e-08 -1.3591846e-08 -2.7809172e-08 -5.7076715e-08 -13.496526 0 Loop time of 11.8676 on 1 procs for 882 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 = -13.4963128391 -13.4965263108 -13.4965263108 Force two-norm initial, final = 0.0704801 3.38484e-10 Force max component initial, final = 0.0585545 1.84968e-10 Final line search alpha, max atom move = 1 1.84968e-10 Iterations, force evaluations = 882 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.448 | 11.448 | 11.448 | 0.0 | 96.46 Neigh | 0.020554 | 0.020554 | 0.020554 | 0.0 | 0.17 Comm | 0.12913 | 0.12913 | 0.12913 | 0.0 | 1.09 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.0022306 | 0.0022306 | 0.0022306 | 0.0 | 0.02 Other | | 0.2677 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 210030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210030 -13.498855 -13.498855 -3.6245576 8.3067948 -8.7830728 -10.397395 -13.498855 0 210100 -13.498922 -13.498922 0.31077775 0.85631972 0.09233656 -0.016323018 -13.498922 0 210200 -13.498925 -13.498925 0.018950662 0.32553623 -0.20331114 -0.0653731 -13.498925 0 210300 -13.498926 -13.498926 0.026446194 -0.015687121 -0.064513297 0.159539 -13.498926 0 210400 -13.498926 -13.498926 0.017520289 0.027260127 0.029494045 -0.0041933031 -13.498926 0 210500 -13.498926 -13.498926 0.014331823 0.016243635 0.015531808 0.011220025 -13.498926 0 210600 -13.498926 -13.498926 0.0075983287 0.00036916502 0.0017611087 0.020664713 -13.498926 0 210700 -13.498926 -13.498926 8.0704483e-05 -0.00041151568 -0.00057903977 0.0012326689 -13.498926 0 210800 -13.498926 -13.498926 -2.1331835e-05 -1.3632224e-05 -2.7015397e-05 -2.3347882e-05 -13.498926 0 210900 -13.498926 -13.498926 3.1812825e-06 2.5478895e-06 3.381227e-06 3.614731e-06 -13.498926 0 211000 -13.498926 -13.498926 -4.1365345e-08 -5.4166106e-08 -2.2311254e-08 -4.7618676e-08 -13.498926 0 211090 -13.498926 -13.498926 -1.0868938e-10 2.3319843e-11 6.4373942e-10 -9.9312741e-10 -13.498926 0 Loop time of 14.471 on 1 procs for 1060 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 = -13.4988551204 -13.4989260735 -13.4989260735 Force two-norm initial, final = 0.0521244 3.84391e-12 Force max component initial, final = 0.0336855 3.21767e-12 Final line search alpha, max atom move = 1 3.21767e-12 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.958 | 13.958 | 13.958 | 0.0 | 96.46 Neigh | 0.021332 | 0.021332 | 0.021332 | 0.0 | 0.15 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.76 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.00 Modify | 0.0027404 | 0.0027404 | 0.0027404 | 0.0 | 0.02 Other | | 0.3779 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 211090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211090 -13.498175 -13.498175 1.2306053 8.9153437 -8.1027392 2.8792113 -13.498175 0 211100 -13.498184 -13.498184 -1.3007999 -1.0147823 -0.9254749 -1.9621427 -13.498184 0 211200 -13.498185 -13.498185 -0.0031902367 0.02348045 0.034670728 -0.067721888 -13.498185 0 211300 -13.498185 -13.498185 0.0016505988 0.0028064114 0.00040025766 0.0017451273 -13.498185 0 211400 -13.498185 -13.498185 0.0011978894 -0.00031314634 0.002811858 0.0010949564 -13.498185 0 211437 -13.498185 -13.498185 5.5211188e-05 -0.00020253732 -1.5620179e-06 0.00036973291 -13.498185 0 Loop time of 4.63191 on 1 procs for 347 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 = -13.4981751957 -13.498185386 -13.498185386 Force two-norm initial, final = 0.0401748 1.37039e-06 Force max component initial, final = 0.0288806 1.19772e-06 Final line search alpha, max atom move = 1 1.19772e-06 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4376 | 4.4376 | 4.4376 | 0.0 | 95.81 Neigh | 0.003401 | 0.003401 | 0.003401 | 0.0 | 0.07 Comm | 0.053339 | 0.053339 | 0.053339 | 0.0 | 1.15 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.02 Other | | 0.1365 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 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 : 211437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211437 -13.493583 -13.493583 7.0257304 8.5805163 -6.657972 19.154647 -13.493583 0 211500 -13.493791 -13.493791 -0.9827081 -1.3725649 -1.0312335 -0.5443259 -13.493791 0 211600 -13.493796 -13.493796 -0.38004047 -0.4110091 -0.61606458 -0.11304772 -13.493796 0 211700 -13.493796 -13.493796 0.18260651 0.0093144883 0.21760135 0.32090368 -13.493796 0 211800 -13.493797 -13.493797 0.01935056 0.010498862 0.023841191 0.023711627 -13.493797 0 211900 -13.493797 -13.493797 -0.0049092119 -0.0046167699 -0.0013889641 -0.0087219016 -13.493797 0 212000 -13.493797 -13.493797 1.1526119e-05 3.5878866e-05 -0.00026687393 0.00026557342 -13.493797 0 212043 -13.493797 -13.493797 -1.9424375e-05 -1.1898875e-05 -4.1267799e-05 -5.1064522e-06 -13.493797 0 Loop time of 8.36859 on 1 procs for 606 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 = -13.4935831823 -13.4937972895 -13.4937972895 Force two-norm initial, final = 0.0725514 1.47218e-07 Force max component initial, final = 0.0620524 1.33738e-07 Final line search alpha, max atom move = 1 1.33738e-07 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1148 | 8.1148 | 8.1148 | 0.0 | 96.97 Neigh | 0.015509 | 0.015509 | 0.015509 | 0.0 | 0.19 Comm | 0.04733 | 0.04733 | 0.04733 | 0.0 | 0.57 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.02 Other | | 0.189 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 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 : 212043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212043 -13.485554 -13.485554 12.806979 7.5180221 -4.6792686 35.582183 -13.485554 0 212100 -13.486208 -13.486208 0.64162883 1.2924695 -0.07729531 0.70971234 -13.486208 0 212200 -13.486227 -13.486227 -0.08427391 0.020952802 -0.098274077 -0.17550045 -13.486227 0 212300 -13.486228 -13.486228 0.016323411 -0.014605757 0.043926815 0.019649176 -13.486228 0 212400 -13.486228 -13.486228 1.2670695e-05 -0.00015530021 -0.00081966692 0.0010129792 -13.486228 0 212500 -13.486228 -13.486228 0.00054782275 -0.00016214815 0.00021832438 0.001587292 -13.486228 0 212600 -13.486228 -13.486228 -2.5806615e-05 -2.5669954e-05 -3.3346442e-05 -1.840345e-05 -13.486228 0 212700 -13.486228 -13.486228 2.1977172e-06 8.4461044e-06 3.3392346e-06 -5.1921875e-06 -13.486228 0 212759 -13.486228 -13.486228 -8.0492773e-07 -3.3714102e-07 -3.2025006e-07 -1.7573921e-06 -13.486228 0 Loop time of 9.70873 on 1 procs for 716 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4855538273 -13.4862277511 -13.4862277511 Force two-norm initial, final = 0.121236 7.04954e-09 Force max component initial, final = 0.115294 5.69383e-09 Final line search alpha, max atom move = 0.5 2.84691e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2909 | 9.2909 | 9.2909 | 0.0 | 95.70 Neigh | 0.068865 | 0.068865 | 0.068865 | 0.0 | 0.71 Comm | 0.14387 | 0.14387 | 0.14387 | 0.0 | 1.48 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0019698 | 0.0019698 | 0.0019698 | 0.0 | 0.02 Other | | 0.2028 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 212759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212759 -13.475497 -13.475497 16.368811 5.174724 -2.9243935 46.856102 -13.475497 0 212800 -13.476566 -13.476566 -5.2170626 -8.7430971 -6.0666678 -0.84142282 -13.476566 0 212900 -13.476623 -13.476623 -0.007590197 0.0048739556 0.060002712 -0.087647259 -13.476623 0 213000 -13.476624 -13.476624 -0.035220472 0.025898403 -0.12896058 -0.0025992407 -13.476624 0 213100 -13.476624 -13.476624 0.0045236816 0.0051592756 -0.00061672323 0.0090284925 -13.476624 0 213200 -13.476624 -13.476624 0.0002100696 0.00041045731 9.0841687e-05 0.00012890982 -13.476624 0 213300 -13.476624 -13.476624 1.2925966e-05 -2.3417362e-05 5.6602744e-05 5.5925171e-06 -13.476624 0 213400 -13.476624 -13.476624 1.4374983e-06 8.3082408e-06 -4.8078614e-06 8.1211548e-07 -13.476624 0 213415 -13.476624 -13.476624 -1.1154737e-07 3.8041047e-07 -5.8249051e-07 -1.3256208e-07 -13.476624 0 Loop time of 8.93947 on 1 procs for 656 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 = -13.4754970826 -13.4766237079 -13.4766237079 Force two-norm initial, final = 0.15637 2.56704e-09 Force max component initial, final = 0.151883 1.8891e-09 Final line search alpha, max atom move = 1 1.8891e-09 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5544 | 8.5544 | 8.5544 | 0.0 | 95.69 Neigh | 0.055202 | 0.055202 | 0.055202 | 0.0 | 0.62 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 1.27 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.02 Other | | 0.2143 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 213415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213415 -13.464844 -13.464844 18.221547 3.0538019 -1.4766218 53.087459 -13.464844 0 213500 -13.466182 -13.466182 1.1735138 0.35589708 3.1519587 0.012685656 -13.466182 0 213600 -13.466226 -13.466226 0.07332877 0.10643299 0.1235109 -0.0099575775 -13.466226 0 213700 -13.466226 -13.466226 -0.017716738 0.010972285 -0.063049157 -0.0010733417 -13.466226 0 213800 -13.466227 -13.466227 0.022324974 -0.050405344 0.049472963 0.067907303 -13.466227 0 213900 -13.466227 -13.466227 0.005052771 0.08620816 -0.025993792 -0.045056055 -13.466227 0 214000 -13.466227 -13.466227 -0.031577012 -0.024251408 -0.048560669 -0.02191896 -13.466227 0 214100 -13.466227 -13.466227 0.0077433834 0.00068033322 0.0098795001 0.012670317 -13.466227 0 214200 -13.466227 -13.466227 -0.0029341048 -0.0032328683 -0.0020371005 -0.0035323457 -13.466227 0 214300 -13.466227 -13.466227 -0.0013431924 -0.0025961755 -0.0013859531 -4.7448768e-05 -13.466227 0 214400 -13.466227 -13.466227 0.00011789747 -0.00032779951 -0.00064469496 0.0013261869 -13.466227 0 214500 -13.466227 -13.466227 1.4141104e-05 -0.00016584652 0.00017872759 2.954224e-05 -13.466227 0 214600 -13.466227 -13.466227 0.00019677448 0.00015177852 0.00016377403 0.0002747709 -13.466227 0 214700 -13.466227 -13.466227 0.0001020447 7.292794e-05 0.0001709542 6.2251959e-05 -13.466227 0 214800 -13.466227 -13.466227 -1.3486797e-06 -5.9075127e-06 3.2509721e-06 -1.3894984e-06 -13.466227 0 214900 -13.466227 -13.466227 1.3527573e-06 -1.7365473e-06 -1.255483e-06 7.0503023e-06 -13.466227 0 215000 -13.466227 -13.466227 1.7681569e-07 2.4360781e-07 6.5445922e-07 -3.6761996e-07 -13.466227 0 215100 -13.466227 -13.466227 3.9227185e-09 7.7743639e-09 -5.7810152e-09 9.7748069e-09 -13.466227 0 215174 -13.466227 -13.466227 3.2009925e-12 2.1404957e-10 -7.8399702e-11 -1.2604689e-10 -13.466227 0 Loop time of 24.1821 on 1 procs for 1759 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4648436812 -13.4662265776 -13.4662265776 Force two-norm initial, final = 0.176118 1.59616e-11 Force max component initial, final = 0.172167 2.86314e-12 Final line search alpha, max atom move = 0.5 1.43157e-12 Iterations, force evaluations = 1759 3512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.023 | 23.023 | 23.023 | 0.0 | 95.21 Neigh | 0.078169 | 0.078169 | 0.078169 | 0.0 | 0.32 Comm | 0.26968 | 0.26968 | 0.26968 | 0.0 | 1.12 Output | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.00 Modify | 0.0049989 | 0.0049989 | 0.0049989 | 0.0 | 0.02 Other | | 0.8053 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 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 : 215174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215174 -13.454599 -13.454599 18.085751 0.9150386 -0.54891878 53.891134 -13.454599 0 215200 -13.455884 -13.455884 2.9189495 9.7846816 -6.7423562 5.7145231 -13.455884 0 215300 -13.45599 -13.45599 0.058441075 0.10510487 0.10547861 -0.03526026 -13.45599 0 215400 -13.45599 -13.45599 0.060201924 0.012181335 -0.011703045 0.18012748 -13.45599 0 215500 -13.455991 -13.455991 -0.022446115 -0.014476817 -0.019654819 -0.033206708 -13.455991 0 215600 -13.455991 -13.455991 0.0038577674 0.0029319117 0.0041795348 0.0044618556 -13.455991 0 215699 -13.455991 -13.455991 5.4927197e-05 4.6493883e-05 6.5732356e-05 5.2555351e-05 -13.455991 0 Loop time of 7.29381 on 1 procs for 525 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 = -13.454598549 -13.4559905509 -13.4559905509 Force two-norm initial, final = 0.17847 3.80905e-07 Force max component initial, final = 0.174874 2.13412e-07 Final line search alpha, max atom move = 1 2.13412e-07 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0073 | 7.0073 | 7.0073 | 0.0 | 96.07 Neigh | 0.048909 | 0.048909 | 0.048909 | 0.0 | 0.67 Comm | 0.072494 | 0.072494 | 0.072494 | 0.0 | 0.99 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.02 Other | | 0.1633 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 215699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215699 -13.445237 -13.445237 16.760724 -0.89354309 0.0091480903 51.166568 -13.445237 0 215700 -13.445302 -13.445302 -9.863107 -12.38811 -11.721056 -5.4801556 -13.445302 0 215800 -13.446476 -13.446476 -1.8100679 -0.83548908 -4.1580911 -0.43662342 -13.446476 0 215900 -13.446484 -13.446484 -0.077509025 0.028394243 -0.17990002 -0.081021304 -13.446484 0 216000 -13.446485 -13.446485 0.032022193 0.087485146 0.023497748 -0.014916314 -13.446485 0 216100 -13.446485 -13.446485 0.006477445 0.012723616 0.0092277021 -0.0025189836 -13.446485 0 216200 -13.446485 -13.446485 -0.0013523222 0.0010480824 -0.00067762524 -0.0044274239 -13.446485 0 216300 -13.446485 -13.446485 -0.0038610847 -0.0044571583 -0.0014857398 -0.0056403561 -13.446485 0 216400 -13.446485 -13.446485 -0.0010340268 -0.00055096939 -0.0018188347 -0.00073227628 -13.446485 0 216500 -13.446485 -13.446485 -4.6458584e-06 -2.5160809e-05 1.7382961e-05 -6.1597265e-06 -13.446485 0 216600 -13.446485 -13.446485 -6.477475e-06 -8.5055428e-06 -1.4207453e-06 -9.5061368e-06 -13.446485 0 216647 -13.446485 -13.446485 1.3658928e-07 1.7802696e-07 1.1559102e-07 1.1614987e-07 -13.446485 0 Loop time of 12.8684 on 1 procs for 948 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 = -13.4452371012 -13.4464851274 -13.4464851274 Force two-norm initial, final = 0.169452 1.0214e-09 Force max component initial, final = 0.166131 5.78423e-10 Final line search alpha, max atom move = 1 5.78423e-10 Iterations, force evaluations = 948 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.272 | 12.272 | 12.272 | 0.0 | 95.36 Neigh | 0.072008 | 0.072008 | 0.072008 | 0.0 | 0.56 Comm | 0.18825 | 0.18825 | 0.18825 | 0.0 | 1.46 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.0026047 | 0.0026047 | 0.0026047 | 0.0 | 0.02 Other | | 0.3336 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 216647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216647 -13.43699 -13.43699 15.200568 -1.4236477 0.26226732 46.763085 -13.43699 0 216700 -13.43799 -13.43799 -0.11304061 1.9838961 -1.12552 -1.1974979 -13.43799 0 216800 -13.438017 -13.438017 -0.026881786 0.081238211 0.05099698 -0.21288055 -13.438017 0 216900 -13.438018 -13.438018 0.16319337 0.19154018 0.24236528 0.055674668 -13.438018 0 217000 -13.438019 -13.438019 0.047611066 -0.20233384 0.11489504 0.230272 -13.438019 0 217100 -13.43802 -13.43802 -0.039802849 -0.032943887 -0.038336951 -0.048127708 -13.43802 0 217200 -13.43802 -13.43802 -0.017938287 -0.015739931 -0.014443859 -0.023631072 -13.43802 0 217300 -13.43802 -13.43802 -0.0062062231 -0.0045373532 -0.004753455 -0.009327861 -13.43802 0 217400 -13.43802 -13.43802 0.0021217105 0.0057886973 -0.0018632976 0.0024397317 -13.43802 0 217500 -13.43802 -13.43802 -1.8241014e-05 3.6806007e-05 -6.0485942e-05 -3.1043106e-05 -13.43802 0 217600 -13.43802 -13.43802 2.6889883e-06 -6.8420449e-06 -8.0849316e-08 1.4989859e-05 -13.43802 0 217700 -13.43802 -13.43802 7.7557457e-08 1.4276352e-07 -1.1985165e-08 1.0189402e-07 -13.43802 0 217704 -13.43802 -13.43802 -1.6319913e-09 3.2003135e-10 -1.3694284e-09 -3.8465768e-09 -13.43802 0 Loop time of 14.5828 on 1 procs for 1057 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4369896899 -13.4380198755 -13.4380198755 Force two-norm initial, final = 0.154895 3.80813e-10 Force max component initial, final = 0.151921 8.30165e-11 Final line search alpha, max atom move = 0.5 4.15083e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.924 | 13.924 | 13.924 | 0.0 | 95.48 Neigh | 0.060247 | 0.060247 | 0.060247 | 0.0 | 0.41 Comm | 0.18254 | 0.18254 | 0.18254 | 0.0 | 1.25 Output | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.00 Modify | 0.0030179 | 0.0030179 | 0.0030179 | 0.0 | 0.02 Other | | 0.412 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 31 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 : 217704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217704 -13.429901 -13.429901 13.14394 -2.0295846 0.41787551 41.04353 -13.429901 0 217800 -13.430692 -13.430692 0.17077295 0.19714132 0.23692521 0.078252318 -13.430692 0 217900 -13.430696 -13.430696 -0.0024900037 0.048189717 -0.034564646 -0.021095082 -13.430696 0 218000 -13.430696 -13.430696 -0.0031965718 -0.0083288924 -0.032563054 0.031302231 -13.430696 0 218100 -13.430696 -13.430696 8.6088565e-05 0.00045992616 0.00072904225 -0.00093070271 -13.430696 0 218200 -13.430696 -13.430696 3.0280161e-05 7.3933741e-05 5.4742969e-05 -3.7836228e-05 -13.430696 0 218300 -13.430696 -13.430696 1.0041574e-05 1.3863921e-05 1.4043663e-05 2.2171399e-06 -13.430696 0 218392 -13.430696 -13.430696 -9.0528159e-07 -1.1706736e-06 -4.1756156e-07 -1.1276096e-06 -13.430696 0 Loop time of 9.56179 on 1 procs for 688 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 = -13.4299005195 -13.4306963352 -13.4306963352 Force two-norm initial, final = 0.136062 7.28956e-09 Force max component initial, final = 0.133412 3.80736e-09 Final line search alpha, max atom move = 1 3.80736e-09 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2153 | 9.2153 | 9.2153 | 0.0 | 96.38 Neigh | 0.024503 | 0.024503 | 0.024503 | 0.0 | 0.26 Comm | 0.071231 | 0.071231 | 0.071231 | 0.0 | 0.74 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 0.02 Other | | 0.2486 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 218392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218392 -13.423939 -13.423939 11.108755 -2.1410869 0.49406919 34.973281 -13.423939 0 218400 -13.424332 -13.424332 -1.4391844 -0.85461503 -0.84238947 -2.6205486 -13.424332 0 218500 -13.424511 -13.424511 -0.29791607 -0.96795371 -0.17925555 0.25346104 -13.424511 0 218600 -13.424518 -13.424518 0.088716872 0.16320272 0.46867685 -0.36572896 -13.424518 0 218700 -13.42452 -13.42452 0.036548411 0.035382489 -0.26352745 0.33779019 -13.42452 0 218800 -13.424521 -13.424521 -0.12775261 -0.18146836 -0.087685957 -0.11410351 -13.424521 0 218900 -13.424521 -13.424521 0.035087511 0.043157851 0.032025526 0.030079156 -13.424521 0 219000 -13.424521 -13.424521 -0.022431116 -0.026576468 -0.025220797 -0.015496081 -13.424521 0 219100 -13.424521 -13.424521 -0.001803073 0.0065985581 -0.013024067 0.0010162903 -13.424521 0 219149 -13.424521 -13.424521 0.0013472305 0.0023155621 -0.00010742536 0.0018335548 -13.424521 0 Loop time of 10.737 on 1 procs for 757 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 = -13.4239388892 -13.4245208791 -13.4245208791 Force two-norm initial, final = 0.116021 1.01478e-05 Force max component initial, final = 0.113736 7.53394e-06 Final line search alpha, max atom move = 1 7.53394e-06 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.149 | 10.149 | 10.149 | 0.0 | 94.52 Neigh | 0.032048 | 0.032048 | 0.032048 | 0.0 | 0.30 Comm | 0.13982 | 0.13982 | 0.13982 | 0.0 | 1.30 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.002398 | 0.002398 | 0.002398 | 0.0 | 0.02 Other | | 0.4137 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 219149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219149 -13.419064 -13.419064 8.9046381 -2.2668058 0.26198689 28.718733 -13.419064 0 219200 -13.419445 -13.419445 -0.7052091 -1.6241387 -1.3453867 0.85389811 -13.419445 0 219300 -13.419461 -13.419461 -0.0061253849 0.018735137 -0.0002835279 -0.036827764 -13.419461 0 219400 -13.419461 -13.419461 0.0060131003 -0.021940519 0.022303118 0.017676702 -13.419461 0 219500 -13.419461 -13.419461 -0.00077257852 -0.00054651828 -0.0013204098 -0.00045080748 -13.419461 0 219600 -13.419461 -13.419461 0.00052893369 0.0004549466 0.00072039471 0.00041145976 -13.419461 0 219700 -13.419461 -13.419461 -1.8968235e-05 -0.00015098886 -2.7062778e-05 0.00012114694 -13.419461 0 219800 -13.419461 -13.419461 -3.1011662e-05 -3.1034167e-05 -5.8932189e-07 -6.1411498e-05 -13.419461 0 219865 -13.419461 -13.419461 3.2831573e-07 -2.7233682e-07 6.2768886e-07 6.2959514e-07 -13.419461 0 Loop time of 9.78036 on 1 procs for 716 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4190635044 -13.4194612016 -13.4194612016 Force two-norm initial, final = 0.0953939 3.30026e-08 Force max component initial, final = 0.0934351 7.60331e-09 Final line search alpha, max atom move = 0.5 3.80165e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3444 | 9.3444 | 9.3444 | 0.0 | 95.54 Neigh | 0.065225 | 0.065225 | 0.065225 | 0.0 | 0.67 Comm | 0.11954 | 0.11954 | 0.11954 | 0.0 | 1.22 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0018837 | 0.0018837 | 0.0018837 | 0.0 | 0.02 Other | | 0.249 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 219865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219865 -13.41522 -13.41522 7.0974742 -1.8298038 0.34563672 22.77659 -13.41522 0 219900 -13.415449 -13.415449 -0.71212846 -1.880645 1.2588646 -1.514605 -13.415449 0 220000 -13.415472 -13.415472 0.13669193 0.46607874 0.16436779 -0.22037073 -13.415472 0 220100 -13.415473 -13.415473 0.027326774 -0.013112605 0.076661367 0.018431559 -13.415473 0 220200 -13.415473 -13.415473 0.015394285 0.022543701 0.027172128 -0.0035329733 -13.415473 0 220300 -13.415473 -13.415473 0.0077443359 0.022625106 0.015510449 -0.014902547 -13.415473 0 220400 -13.415473 -13.415473 0.000790823 0.0010783149 0.00018309964 0.0011110545 -13.415473 0 220455 -13.415473 -13.415473 -0.00089120584 -0.0024809419 0.0006582293 -0.00085090488 -13.415473 0 Loop time of 8.20232 on 1 procs for 590 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 = -13.4152200806 -13.4154726764 -13.4154726764 Force two-norm initial, final = 0.0756675 9.23175e-06 Force max component initial, final = 0.0741288 8.07702e-06 Final line search alpha, max atom move = 1 8.07702e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8246 | 7.8246 | 7.8246 | 0.0 | 95.39 Neigh | 0.061667 | 0.061667 | 0.061667 | 0.0 | 0.75 Comm | 0.074546 | 0.074546 | 0.074546 | 0.0 | 0.91 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 0.02 Other | | 0.2394 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 220455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220455 -13.412362 -13.412362 5.1742135 -1.5968533 0.25227 16.867224 -13.412362 0 220500 -13.412498 -13.412498 0.005391605 0.040440932 0.0061158865 -0.030382004 -13.412498 0 220600 -13.412503 -13.412503 0.11931769 0.12774027 0.1701176 0.060095197 -13.412503 0 220700 -13.412503 -13.412503 0.022021721 0.027723231 -0.010927626 0.049269556 -13.412503 0 220800 -13.412503 -13.412503 0.074272007 0.079467772 0.11466943 0.028678817 -13.412503 0 220900 -13.412503 -13.412503 -0.00108105 -0.001200308 -0.0010235737 -0.0010192683 -13.412503 0 221000 -13.412503 -13.412503 0.00010573534 0.00023851825 0.00014821833 -6.9530568e-05 -13.412503 0 221100 -13.412503 -13.412503 2.6488023e-06 -5.076918e-06 -1.2238233e-06 1.4247148e-05 -13.412503 0 221161 -13.412503 -13.412503 3.6835823e-10 -6.5174017e-09 9.5347807e-09 -1.9123043e-09 -13.412503 0 Loop time of 9.86049 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4123621752 -13.4125030672 -13.4125030672 Force two-norm initial, final = 0.0561099 4.71948e-10 Force max component initial, final = 0.0549121 9.1698e-11 Final line search alpha, max atom move = 0.5 4.5849e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4685 | 9.4685 | 9.4685 | 0.0 | 96.02 Neigh | 0.0457 | 0.0457 | 0.0457 | 0.0 | 0.46 Comm | 0.11302 | 0.11302 | 0.11302 | 0.0 | 1.15 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.02 Other | | 0.2309 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 17 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 : 221161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221161 -13.410455 -13.410455 3.3731987 -1.10334 0.15821963 11.064717 -13.410455 0 221200 -13.410515 -13.410515 -0.096101907 -0.080250942 -0.12584726 -0.082207518 -13.410515 0 221300 -13.410518 -13.410518 0.0032891075 0.006760814 0.0008979676 0.002208541 -13.410518 0 221400 -13.410518 -13.410518 0.0014979725 0.0039317803 -2.2395334e-05 0.00058453239 -13.410518 0 221447 -13.410518 -13.410518 -0.0020288875 -0.0043500177 -0.0011994292 -0.0005372156 -13.410518 0 Loop time of 3.99148 on 1 procs for 286 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 = -13.4104552613 -13.4105181507 -13.4105181507 Force two-norm initial, final = 0.036843 1.50499e-05 Force max component initial, final = 0.0360295 1.4167e-05 Final line search alpha, max atom move = 1 1.4167e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7492 | 3.7492 | 3.7492 | 0.0 | 93.93 Neigh | 0.0083408 | 0.0083408 | 0.0083408 | 0.0 | 0.21 Comm | 0.071973 | 0.071973 | 0.071973 | 0.0 | 1.80 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.02 Other | | 0.1609 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 221447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221447 -13.409478 -13.409478 1.9569447 -0.3417039 0.20498197 6.0075559 -13.409478 0 221500 -13.409495 -13.409495 0.11953054 -0.38364275 0.24047368 0.50176071 -13.409495 0 221600 -13.409496 -13.409496 -0.0059068076 -0.003269852 -0.1053223 0.09087173 -13.409496 0 221700 -13.409496 -13.409496 -0.01597709 -0.02070244 -0.0033403729 -0.023888456 -13.409496 0 221800 -13.409496 -13.409496 -0.0036283848 -0.0046058374 0.0035874577 -0.0098667746 -13.409496 0 221900 -13.409496 -13.409496 -0.00071725751 0.00082327321 0.00057519756 -0.0035502433 -13.409496 0 222000 -13.409496 -13.409496 0.00075722444 0.00061516856 0.00092267256 0.00073383218 -13.409496 0 222085 -13.409496 -13.409496 1.207895e-05 -2.5907157e-05 -7.6993987e-06 6.9843405e-05 -13.409496 0 Loop time of 8.97843 on 1 procs for 638 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 = -13.4094779384 -13.4094956332 -13.4094956332 Force two-norm initial, final = 0.0199202 2.45764e-07 Force max component initial, final = 0.019565 2.27463e-07 Final line search alpha, max atom move = 1 2.27463e-07 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6189 | 8.6189 | 8.6189 | 0.0 | 96.00 Neigh | 0.0063117 | 0.0063117 | 0.0063117 | 0.0 | 0.07 Comm | 0.10088 | 0.10088 | 0.10088 | 0.0 | 1.12 Output | 0.0023699 | 0.0023699 | 0.0023699 | 0.0 | 0.03 Modify | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.02 Other | | 0.2483 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 222085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222085 -13.40941 -13.40941 0.014571023 -0.18999025 -0.10933555 0.34303887 -13.40941 0 222100 -13.409411 -13.409411 0.00041729506 0.00038410568 0.00047968005 0.00038809945 -13.409411 0 222200 -13.409411 -13.409411 0.00039368619 -0.0051612105 0.00029220787 0.0060500612 -13.409411 0 222300 -13.409411 -13.409411 0.0008269424 0.0011155998 0.0013239386 4.1288771e-05 -13.409411 0 222400 -13.409411 -13.409411 -1.1614063e-05 3.8769689e-06 -1.9978348e-05 -1.8740811e-05 -13.409411 0 222450 -13.409411 -13.409411 8.1521804e-06 1.2025221e-05 1.2625601e-05 -1.9428132e-07 -13.409411 0 Loop time of 5.18819 on 1 procs for 365 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4094104266 -13.4094105322 -13.4094105322 Force two-norm initial, final = 0.00135806 6.66517e-08 Force max component initial, final = 0.00111728 4.11218e-08 Final line search alpha, max atom move = 0.5 2.05609e-08 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.95 | 4.95 | 4.95 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084949 | 0.084949 | 0.084949 | 0.0 | 1.64 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.02 Other | | 0.1522 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222450 -13.410246 -13.410246 -1.3936306 0.46825831 -0.026793189 -4.622357 -13.410246 0 222500 -13.410257 -13.410257 0.013980515 0.021033404 -0.032820413 0.053728555 -13.410257 0 222600 -13.410258 -13.410258 -0.05664859 -0.083356566 -0.069767601 -0.016821605 -13.410258 0 222700 -13.410258 -13.410258 0.0077304638 0.011808643 0.023026407 -0.011643659 -13.410258 0 222800 -13.410258 -13.410258 0.0011686144 -0.013391552 -0.0021649778 0.019062373 -13.410258 0 222900 -13.410258 -13.410258 0.0020996965 0.0011309606 -0.0022052192 0.0073733481 -13.410258 0 223000 -13.410258 -13.410258 0.0010818664 0.0015319148 -3.0066017e-05 0.0017437505 -13.410258 0 223100 -13.410258 -13.410258 3.6793288e-05 4.9925034e-05 3.9808584e-05 2.0646247e-05 -13.410258 0 Loop time of 9.85863 on 1 procs for 650 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 = -13.4102464577 -13.4102577385 -13.4102577385 Force two-norm initial, final = 0.0153846 2.32184e-07 Force max component initial, final = 0.0150551 1.62595e-07 Final line search alpha, max atom move = 1 1.62595e-07 Iterations, force evaluations = 650 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.534 | 9.534 | 9.534 | 0.0 | 96.71 Neigh | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 0.02 Comm | 0.090519 | 0.090519 | 0.090519 | 0.0 | 0.92 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.005445 | 0.005445 | 0.005445 | 0.0 | 0.06 Other | | 0.2267 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 223100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223100 -13.412 -13.412 -2.9487931 0.84869548 -0.089133961 -9.6059408 -13.412 0 223200 -13.412049 -13.412049 0.011865447 -0.12685593 0.06172952 0.10072276 -13.412049 0 223300 -13.41205 -13.41205 -0.031160699 0.069398562 -0.068505623 -0.094375034 -13.41205 0 223400 -13.41205 -13.41205 0.016161297 0.033010767 -0.0020879224 0.017561046 -13.41205 0 223500 -13.41205 -13.41205 -0.003212509 -0.009748604 -0.0053935515 0.0055046285 -13.41205 0 223600 -13.41205 -13.41205 -0.0025626154 0.00043733661 -0.0051185882 -0.0030065946 -13.41205 0 223700 -13.41205 -13.41205 -0.0015022915 -0.0035126224 0.00085985098 -0.0018541031 -13.41205 0 223800 -13.41205 -13.41205 -0.0032769017 -0.0036343947 -0.0022237776 -0.0039725329 -13.41205 0 223900 -13.41205 -13.41205 0.00074177499 0.00016554503 0.0016008478 0.00045893215 -13.41205 0 224000 -13.41205 -13.41205 -4.4287752e-06 -3.3637463e-06 -6.9438827e-06 -2.9786967e-06 -13.41205 0 224100 -13.41205 -13.41205 3.1898499e-07 3.211066e-08 9.0961853e-07 1.5225783e-08 -13.41205 0 224200 -13.41205 -13.41205 -1.950451e-08 -1.1387444e-07 1.8144801e-07 -1.260871e-07 -13.41205 0 224277 -13.41205 -13.41205 -5.349956e-10 -9.3783847e-10 -2.1136161e-09 1.4464678e-09 -13.41205 0 Loop time of 17.912 on 1 procs for 1177 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.411999893 -13.4120498649 -13.4120498649 Force two-norm initial, final = 0.0319393 1.31556e-11 Force max component initial, final = 0.0312847 6.88281e-12 Final line search alpha, max atom move = 0.5 3.4414e-12 Iterations, force evaluations = 1177 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.231 | 17.231 | 17.231 | 0.0 | 96.20 Neigh | 0.040212 | 0.040212 | 0.040212 | 0.0 | 0.22 Comm | 0.21182 | 0.21182 | 0.21182 | 0.0 | 1.18 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.002893 | 0.002893 | 0.002893 | 0.0 | 0.02 Other | | 0.4252 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224277 -13.414698 -13.414698 -4.3506075 1.346951 -0.032157249 -14.366616 -13.414698 0 224300 -13.414799 -13.414799 -1.8895734 -2.1350221 -2.1659752 -1.3677229 -13.414799 0 224400 -13.414813 -13.414813 0.032297362 0.040103792 0.022060419 0.034727876 -13.414813 0 224500 -13.414813 -13.414813 0.0011317693 0.0008008641 0.0052277123 -0.0026332686 -13.414813 0 224600 -13.414814 -13.414814 -0.00078881606 -0.00069281848 -0.0010809583 -0.0005926714 -13.414814 0 224700 -13.414814 -13.414814 0.00033129773 0.0002923808 0.00062690713 7.4605251e-05 -13.414814 0 224800 -13.414814 -13.414814 -5.2213272e-06 -6.6615576e-06 -1.1275659e-05 2.2732346e-06 -13.414814 0 224900 -13.414814 -13.414814 3.0427992e-07 8.477786e-07 7.3407946e-07 -6.6901831e-07 -13.414814 0 225000 -13.414814 -13.414814 1.0928906e-09 2.0890564e-09 1.7830342e-09 -5.934189e-10 -13.414814 0 225100 -13.414814 -13.414814 5.5056737e-11 -5.9209976e-10 -3.1943722e-10 1.0767072e-09 -13.414814 0 225162 -13.414814 -13.414814 -5.2456479e-11 -1.3372288e-10 -1.6125697e-10 1.3761041e-10 -13.414814 0 Loop time of 13.5845 on 1 procs for 885 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 = -13.414697764 -13.4148135032 -13.4148135032 Force two-norm initial, final = 0.0478015 9.36292e-13 Force max component initial, final = 0.046783 5.25016e-13 Final line search alpha, max atom move = 1 5.25016e-13 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.116 | 13.116 | 13.116 | 0.0 | 96.55 Neigh | 0.03488 | 0.03488 | 0.03488 | 0.0 | 0.26 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 0.75 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0023515 | 0.0023515 | 0.0023515 | 0.0 | 0.02 Other | | 0.3293 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 225162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225162 -13.41838 -13.41838 -5.9603556 1.5230822 -0.12548443 -19.278664 -13.41838 0 225200 -13.418574 -13.418574 0.048191706 0.17190293 -0.13748087 0.11015305 -13.418574 0 225300 -13.418589 -13.418589 -0.18345279 0.13990797 -0.1018056 -0.58846075 -13.418589 0 225400 -13.41859 -13.41859 0.29313079 0.26221955 0.38397067 0.23320214 -13.41859 0 225500 -13.41859 -13.41859 0.035575331 0.038953891 -0.0045238 0.072295902 -13.41859 0 225600 -13.418591 -13.418591 0.0011412654 0.0029710181 0.0015824798 -0.0011297017 -13.418591 0 225700 -13.418591 -13.418591 -0.00039578958 0.0052116187 -0.0089564876 0.0025575001 -13.418591 0 225800 -13.418591 -13.418591 -0.00013831019 -0.00011285361 -0.00043344286 0.0001313659 -13.418591 0 225851 -13.418591 -13.418591 0.00018773952 0.001879723 -0.00099548942 -0.00032101496 -13.418591 0 Loop time of 10.5978 on 1 procs for 689 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 = -13.4183799136 -13.4185905233 -13.4185905233 Force two-norm initial, final = 0.0640527 7.89283e-06 Force max component initial, final = 0.0627657 6.11803e-06 Final line search alpha, max atom move = 1 6.11803e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.143 | 10.143 | 10.143 | 0.0 | 95.71 Neigh | 0.048053 | 0.048053 | 0.048053 | 0.0 | 0.45 Comm | 0.066803 | 0.066803 | 0.066803 | 0.0 | 0.63 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.001828 | 0.001828 | 0.001828 | 0.0 | 0.02 Other | | 0.3376 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 225851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225851 -13.423088 -13.423088 -7.6720029 1.6737855 -0.45933404 -24.23046 -13.423088 0 225900 -13.423401 -13.423401 1.839627 2.2911524 2.4502409 0.77748775 -13.423401 0 226000 -13.423421 -13.423421 -0.16598111 0.17087968 -0.11101847 -0.55780455 -13.423421 0 226100 -13.423423 -13.423423 0.28337944 0.12601386 0.33707236 0.3870521 -13.423423 0 226200 -13.423423 -13.423423 0.011777919 -0.17770449 0.12042493 0.092613315 -13.423423 0 226300 -13.423424 -13.423424 0.041837575 -0.053715107 0.020954855 0.15827298 -13.423424 0 226400 -13.423424 -13.423424 0.030345784 -0.042280696 0.044840043 0.088478005 -13.423424 0 226500 -13.423424 -13.423424 0.010459467 -0.016879858 0.023276979 0.024981279 -13.423424 0 226600 -13.423424 -13.423424 -0.00034193726 -0.00068171934 -0.00063488748 0.00029079504 -13.423424 0 226700 -13.423424 -13.423424 -3.6609052e-05 -0.00012314015 3.6118142e-05 -2.2805152e-05 -13.423424 0 226800 -13.423424 -13.423424 -2.0266037e-06 4.491496e-07 -7.242351e-07 -5.8047257e-06 -13.423424 0 226900 -13.423424 -13.423424 -1.6545956e-06 -1.2351424e-06 -3.1685991e-06 -5.6004532e-07 -13.423424 0 227000 -13.423424 -13.423424 4.1272005e-09 2.2407361e-09 1.546063e-08 -5.3197646e-09 -13.423424 0 227057 -13.423424 -13.423424 -1.2175641e-08 -1.8374228e-08 -1.0382404e-08 -7.7702897e-09 -13.423424 0 Loop time of 19.0265 on 1 procs for 1206 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 = -13.4230879601 -13.4234241939 -13.4234241939 Force two-norm initial, final = 0.0804353 7.3287e-11 Force max component initial, final = 0.0788659 5.97822e-11 Final line search alpha, max atom move = 1 5.97822e-11 Iterations, force evaluations = 1206 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.282 | 18.282 | 18.282 | 0.0 | 96.08 Neigh | 0.065195 | 0.065195 | 0.065195 | 0.0 | 0.34 Comm | 0.22863 | 0.22863 | 0.22863 | 0.0 | 1.20 Output | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.00 Modify | 0.0033913 | 0.0033913 | 0.0033913 | 0.0 | 0.02 Other | | 0.4471 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 227057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227057 -13.428878 -13.428878 -9.1405785 1.7798193 -0.38224754 -28.819307 -13.428878 0 227100 -13.42933 -13.42933 -2.771007 -4.9958346 -1.9567841 -1.3604022 -13.42933 0 227200 -13.429355 -13.429355 -0.75615122 -1.5227257 -0.49605945 -0.24966854 -13.429355 0 227300 -13.429363 -13.429363 -0.18659872 -0.5009779 0.19890168 -0.25771993 -13.429363 0 227400 -13.429364 -13.429364 0.19120322 0.24436002 -0.085805806 0.41505545 -13.429364 0 227500 -13.429365 -13.429365 0.089762009 0.21656585 0.00039594762 0.052324236 -13.429365 0 227600 -13.429366 -13.429366 0.03102849 -0.0043688546 0.04880859 0.048645733 -13.429366 0 227700 -13.429366 -13.429366 0.015404644 -0.018799477 0.042912859 0.022100549 -13.429366 0 227800 -13.429366 -13.429366 0.0028117104 0.0036124136 -0.0016846757 0.0065073934 -13.429366 0 227900 -13.429366 -13.429366 -0.0092921574 -0.003944498 -0.018073058 -0.0058589159 -13.429366 0 228000 -13.429366 -13.429366 0.0011073705 0.0017117687 0.0011426044 0.00046773837 -13.429366 0 228100 -13.429366 -13.429366 -0.00098782017 -0.00070266435 -0.00038136492 -0.0018794312 -13.429366 0 228119 -13.429366 -13.429366 3.1362404e-07 -0.00010370214 9.6310588e-05 8.3324209e-06 -13.429366 0 Loop time of 16.9315 on 1 procs for 1062 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4288783765 -13.429365774 -13.429365774 Force two-norm initial, final = 0.0956156 5.93312e-07 Force max component initial, final = 0.0937693 3.37261e-07 Final line search alpha, max atom move = 0.5 1.68631e-07 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.188 | 16.188 | 16.188 | 0.0 | 95.61 Neigh | 0.082784 | 0.082784 | 0.082784 | 0.0 | 0.49 Comm | 0.1783 | 0.1783 | 0.1783 | 0.0 | 1.05 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.0030468 | 0.0030468 | 0.0030468 | 0.0 | 0.02 Other | | 0.4788 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 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 : 228119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228119 -13.435788 -13.435788 -10.617706 1.7082538 -0.36802132 -33.193352 -13.435788 0 228200 -13.436435 -13.436435 0.57202758 0.87407344 0.51628324 0.32572606 -13.436435 0 228300 -13.436451 -13.436451 -0.12349981 0.2075102 -0.20291743 -0.37509221 -13.436451 0 228400 -13.436451 -13.436451 -0.12054723 -0.28694455 -0.077581401 0.00288425 -13.436451 0 228500 -13.436451 -13.436451 -0.013387117 -0.0045845978 -0.019125498 -0.016451254 -13.436451 0 228600 -13.436451 -13.436451 -0.010420206 -0.021868332 -0.0045734934 -0.0048187927 -13.436451 0 228700 -13.436451 -13.436451 -0.0038353485 0.00094270618 -0.011851922 -0.00059682997 -13.436451 0 228800 -13.436451 -13.436451 -0.00021335045 -0.0012936032 0.00014448585 0.00050906601 -13.436451 0 228900 -13.436451 -13.436451 -7.4775753e-05 -8.7918024e-05 -0.0003155419 0.00017913267 -13.436451 0 229000 -13.436451 -13.436451 -7.3026785e-07 -1.6785747e-06 9.2777737e-07 -1.4400062e-06 -13.436451 0 229100 -13.436451 -13.436451 -1.834128e-07 -1.8617308e-08 -2.7860121e-07 -2.5301987e-07 -13.436451 0 229129 -13.436451 -13.436451 -2.9780494e-07 -7.4615183e-08 -1.3816887e-07 -6.8063077e-07 -13.436451 0 Loop time of 14.3387 on 1 procs for 1010 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 = -13.4357882452 -13.436451488 -13.436451488 Force two-norm initial, final = 0.110061 2.27744e-09 Force max component initial, final = 0.107957 2.21367e-09 Final line search alpha, max atom move = 1 2.21367e-09 Iterations, force evaluations = 1010 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.66 | 13.66 | 13.66 | 0.0 | 95.26 Neigh | 0.13825 | 0.13825 | 0.13825 | 0.0 | 0.96 Comm | 0.15589 | 0.15589 | 0.15589 | 0.0 | 1.09 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.0026782 | 0.0026782 | 0.0026782 | 0.0 | 0.02 Other | | 0.382 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 229129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229129 -13.443828 -13.443828 -11.984045 1.414617 -0.16865089 -37.1981 -13.443828 0 229200 -13.44466 -13.44466 -0.46505534 -5.0958906 -0.44941622 4.1501408 -13.44466 0 229300 -13.444678 -13.444678 0.31879684 0.3605308 0.55445583 0.041403902 -13.444678 0 229400 -13.444679 -13.444679 -0.073347175 -0.15531487 -0.037399686 -0.027326974 -13.444679 0 229500 -13.44468 -13.44468 -0.071562497 -0.043711576 -0.13704821 -0.033927707 -13.44468 0 229600 -13.44468 -13.44468 0.024704328 -0.0016058061 -0.0066586481 0.082377438 -13.44468 0 229700 -13.44468 -13.44468 -0.009382564 -0.012756336 -0.013453535 -0.0019378206 -13.44468 0 229800 -13.44468 -13.44468 -0.002227192 0.0018463742 0.0026554312 -0.011183381 -13.44468 0 229900 -13.44468 -13.44468 0.0017696197 0.0024805085 0.0010626659 0.0017656845 -13.44468 0 230000 -13.44468 -13.44468 -7.2971145e-05 -4.9038132e-05 0.00076541394 -0.00093528925 -13.44468 0 230100 -13.44468 -13.44468 6.3656925e-05 -0.0003767244 0.00030384453 0.00026385065 -13.44468 0 230200 -13.44468 -13.44468 2.8776532e-05 6.6730195e-07 5.256285e-05 3.3099445e-05 -13.44468 0 230300 -13.44468 -13.44468 2.3510899e-05 5.7129646e-05 -1.5108862e-05 2.8511912e-05 -13.44468 0 230380 -13.44468 -13.44468 2.0648306e-05 2.1170141e-05 1.0320766e-05 3.0454011e-05 -13.44468 0 Loop time of 17.3784 on 1 procs for 1251 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 = -13.4438278364 -13.4446800129 -13.4446800129 Force two-norm initial, final = 0.123257 1.2887e-07 Force max component initial, final = 0.120924 9.90028e-08 Final line search alpha, max atom move = 1 9.90028e-08 Iterations, force evaluations = 1251 2499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.749 | 16.749 | 16.749 | 0.0 | 96.38 Neigh | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.66 Comm | 0.15935 | 0.15935 | 0.15935 | 0.0 | 0.92 Output | 0.0133 | 0.0133 | 0.0133 | 0.0 | 0.08 Modify | 0.0063753 | 0.0063753 | 0.0063753 | 0.0 | 0.04 Other | | 0.3365 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 63 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 : 230380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230380 -13.452927 -13.452927 -13.483307 0.46819192 -0.15248782 -40.765624 -13.452927 0 230400 -13.453781 -13.453781 1.9507563 5.2630783 4.9637993 -4.3746088 -13.453781 0 230500 -13.453968 -13.453968 0.93915446 0.32069026 0.30674541 2.1900277 -13.453968 0 230600 -13.453969 -13.453969 -0.044540334 -0.04997315 -0.021553793 -0.06209406 -13.453969 0 230700 -13.453969 -13.453969 -0.01218312 0.010766534 -0.049277927 0.0019620315 -13.453969 0 230800 -13.453969 -13.453969 0.0044157644 -0.013632976 0.012930776 0.013949493 -13.453969 0 230900 -13.453969 -13.453969 0.0010390078 -0.0011374758 0.002046271 0.0022082282 -13.453969 0 231000 -13.453969 -13.453969 5.7647177e-05 8.081903e-05 3.0609344e-05 6.1513157e-05 -13.453969 0 231028 -13.453969 -13.453969 0.00020973341 0.00026332334 -1.4586682e-05 0.00038046357 -13.453969 0 Loop time of 8.54492 on 1 procs for 648 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4529271191 -13.4539693668 -13.4539693668 Force two-norm initial, final = 0.134961 1.50527e-06 Force max component initial, final = 0.132452 1.23621e-06 Final line search alpha, max atom move = 1 1.23621e-06 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2251 | 8.2251 | 8.2251 | 0.0 | 96.26 Neigh | 0.077077 | 0.077077 | 0.077077 | 0.0 | 0.90 Comm | 0.091028 | 0.091028 | 0.091028 | 0.0 | 1.07 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.02 Other | | 0.15 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 231028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231028 -13.462897 -13.462897 -14.249775 -0.42628839 0.29202435 -42.615061 -13.462897 0 231100 -13.464032 -13.464032 0.15521308 -0.013799015 0.074149613 0.40528865 -13.464032 0 231200 -13.464068 -13.464068 -0.01272908 -0.045150811 0.017051141 -0.01008757 -13.464068 0 231300 -13.464068 -13.464068 0.027427798 -0.068307072 0.013163977 0.13742649 -13.464068 0 231400 -13.464068 -13.464068 -0.0028241309 -0.0076007151 0.00013166043 -0.0010033381 -13.464068 0 231500 -13.464068 -13.464068 0.00032594377 0.00013636191 0.00042413896 0.00041733043 -13.464068 0 231600 -13.464068 -13.464068 -6.8766643e-06 -3.5971761e-05 1.6970707e-06 1.3644698e-05 -13.464068 0 231700 -13.464068 -13.464068 -1.8917194e-05 -2.763108e-05 -2.3212576e-05 -5.9079272e-06 -13.464068 0 231701 -13.464068 -13.464068 3.6214377e-06 -6.3767737e-07 -2.8504174e-06 1.4352408e-05 -13.464068 0 Loop time of 7.06256 on 1 procs for 673 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 = -13.4628973456 -13.4640682224 -13.4640682224 Force two-norm initial, final = 0.141107 4.77508e-08 Force max component initial, final = 0.138381 4.66083e-08 Final line search alpha, max atom move = 1 4.66083e-08 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7726 | 6.7726 | 6.7726 | 0.0 | 95.89 Neigh | 0.041415 | 0.041415 | 0.041415 | 0.0 | 0.59 Comm | 0.060729 | 0.060729 | 0.060729 | 0.0 | 0.86 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.02 Other | | 0.1859 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 231701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231701 -13.473267 -13.473267 -14.49496 -1.8632119 0.97157011 -42.593237 -13.473267 0 231800 -13.474419 -13.474419 -1.2425359 -0.1072921 -1.7177993 -1.9025163 -13.474419 0 231900 -13.474463 -13.474463 0.0015770773 0.015724495 0.0024370702 -0.013430333 -13.474463 0 232000 -13.474463 -13.474463 0.095755022 0.064486847 0.13025747 0.092520752 -13.474463 0 232100 -13.474463 -13.474463 -0.0095666606 -0.010640878 -0.011878988 -0.0061801155 -13.474463 0 232200 -13.474463 -13.474463 0.016997728 0.024097245 0.021518788 0.0053771516 -13.474463 0 232300 -13.474463 -13.474463 -0.0017933136 -0.0023135736 -0.002689448 -0.00037691931 -13.474463 0 232400 -13.474463 -13.474463 6.9091192e-05 0.00010396005 0.00011084293 -7.5294029e-06 -13.474463 0 232500 -13.474463 -13.474463 3.7388876e-05 1.2478668e-05 5.3735722e-05 4.5952239e-05 -13.474463 0 232600 -13.474463 -13.474463 -3.1997566e-06 -3.5420718e-06 -3.0325479e-06 -3.02465e-06 -13.474463 0 232684 -13.474463 -13.474463 2.9544123e-10 -1.8889296e-09 1.8934302e-09 8.8182306e-10 -13.474463 0 Loop time of 9.82586 on 1 procs for 983 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4732671675 -13.47446299 -13.47446299 Force two-norm initial, final = 0.141196 1.34172e-11 Force max component initial, final = 0.138228 6.14145e-12 Final line search alpha, max atom move = 1 6.14145e-12 Iterations, force evaluations = 983 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4271 | 9.4271 | 9.4271 | 0.0 | 95.94 Neigh | 0.063997 | 0.063997 | 0.063997 | 0.0 | 0.65 Comm | 0.091759 | 0.091759 | 0.091759 | 0.0 | 0.93 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0019453 | 0.0019453 | 0.0019453 | 0.0 | 0.02 Other | | 0.2407 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 50 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 : 232684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232684 -13.483242 -13.483242 -13.747069 -3.765133 1.9966909 -39.472766 -13.483242 0 232700 -13.484112 -13.484112 -9.7954353 -8.2625737 -17.365703 -3.7580296 -13.484112 0 232800 -13.48427 -13.48427 -0.5293349 -1.2854729 0.037727082 -0.34025889 -13.48427 0 232900 -13.484274 -13.484274 0.2142518 0.054998301 0.16261561 0.4251415 -13.484274 0 233000 -13.484275 -13.484275 -0.03745842 -0.023863618 -0.028916595 -0.059595048 -13.484275 0 233100 -13.484275 -13.484275 -0.0018765329 -0.01014135 0.013683443 -0.0091716925 -13.484275 0 233200 -13.484275 -13.484275 -0.00066475318 0.0010420485 0.0046255652 -0.0076618733 -13.484275 0 233300 -13.484275 -13.484275 -0.0001204358 0.00037508362 0.00057009252 -0.0013064836 -13.484275 0 233391 -13.484275 -13.484275 2.2982048e-06 3.962169e-06 9.3338224e-07 1.999063e-06 -13.484275 0 Loop time of 8.96706 on 1 procs for 707 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4832417449 -13.4842748697 -13.4842748697 Force two-norm initial, final = 0.131436 3.59846e-07 Force max component initial, final = 0.128028 8.95637e-08 Final line search alpha, max atom move = 0.5 4.47819e-08 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6353 | 8.6353 | 8.6353 | 0.0 | 96.30 Neigh | 0.042026 | 0.042026 | 0.042026 | 0.0 | 0.47 Comm | 0.059716 | 0.059716 | 0.059716 | 0.0 | 0.67 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.02 Other | | 0.2281 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 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 : 233391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233391 -13.491625 -13.491625 -11.459493 -5.7440871 3.5631163 -32.197508 -13.491625 0 233400 -13.492079 -13.492079 -1.5342001 -0.58289969 -0.68376883 -3.3359318 -13.492079 0 233500 -13.492303 -13.492303 -0.63676038 -0.71526063 -0.73066208 -0.46435843 -13.492303 0 233600 -13.492306 -13.492306 0.017849662 0.16694088 0.20476408 -0.31815597 -13.492306 0 233700 -13.492307 -13.492307 0.096962369 -0.069318466 0.062602689 0.29760288 -13.492307 0 233800 -13.49231 -13.49231 0.01939061 0.019058044 0.017658751 0.021455035 -13.49231 0 233900 -13.49231 -13.49231 0.020556702 0.028847355 0.042198256 -0.0093755042 -13.49231 0 234000 -13.49231 -13.49231 0.0022639426 0.0095613529 -0.014409614 0.011640089 -13.49231 0 234100 -13.49231 -13.49231 0.0029229058 0.010814748 0.0062727949 -0.0083188251 -13.49231 0 234200 -13.49231 -13.49231 -7.3637411e-05 0.0011740552 -0.0009433825 -0.00045158495 -13.49231 0 234300 -13.49231 -13.49231 0.00013846968 9.393811e-05 -0.0003314253 0.00065289622 -13.49231 0 234400 -13.49231 -13.49231 -3.9469416e-05 -0.00020355992 0.00018736283 -0.00010221116 -13.49231 0 234448 -13.49231 -13.49231 -9.4171695e-09 5.1043135e-08 3.1093254e-07 -3.9022718e-07 -13.49231 0 Loop time of 10.4564 on 1 procs for 1057 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4916252906 -13.4923100945 -13.4923100945 Force two-norm initial, final = 0.108845 9.89797e-08 Force max component initial, final = 0.104377 2.30079e-08 Final line search alpha, max atom move = 0.5 1.1504e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9343 | 9.9343 | 9.9343 | 0.0 | 95.01 Neigh | 0.081367 | 0.081367 | 0.081367 | 0.0 | 0.78 Comm | 0.13146 | 0.13146 | 0.13146 | 0.0 | 1.26 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0023346 | 0.0023346 | 0.0023346 | 0.0 | 0.02 Other | | 0.3066 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 234448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234448 -13.497091 -13.497091 -7.2283206 -7.4130889 5.818844 -20.090717 -13.497091 0 234500 -13.497348 -13.497348 0.057419023 0.21601375 -0.0023885618 -0.041368116 -13.497348 0 234600 -13.497358 -13.497358 0.010951128 0.00048807866 -0.054925123 0.087290428 -13.497358 0 234700 -13.497358 -13.497358 0.0019883639 0.0024743955 0.0016246241 0.0018660721 -13.497358 0 234800 -13.497358 -13.497358 3.320184e-05 -3.1934939e-05 0.00023859818 -0.00010705772 -13.497358 0 234900 -13.497358 -13.497358 -1.1359557e-05 -5.2150656e-05 -2.8599e-05 4.6670986e-05 -13.497358 0 235000 -13.497358 -13.497358 1.8059251e-05 -1.2253307e-05 7.235601e-07 6.57075e-05 -13.497358 0 235100 -13.497358 -13.497358 1.3358839e-07 1.6483332e-07 1.8869779e-07 4.7234068e-08 -13.497358 0 235110 -13.497358 -13.497358 2.6687889e-08 6.2289863e-08 1.0993407e-07 -9.2160267e-08 -13.497358 0 Loop time of 5.77156 on 1 procs for 662 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 = -13.4970908233 -13.497357795 -13.497357795 Force two-norm initial, final = 0.0732413 7.22476e-10 Force max component initial, final = 0.0651028 3.56098e-10 Final line search alpha, max atom move = 1 3.56098e-10 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5451 | 5.5451 | 5.5451 | 0.0 | 96.08 Neigh | 0.02556 | 0.02556 | 0.02556 | 0.0 | 0.44 Comm | 0.040807 | 0.040807 | 0.040807 | 0.0 | 0.71 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.02 Other | | 0.1587 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 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 : 235110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235110 -13.498762 -13.498762 -2.4115749 -8.9659262 7.6210234 -5.8898217 -13.498762 0 235200 -13.498788 -13.498788 0.12626096 0.092928005 -0.040428266 0.32628315 -13.498788 0 235300 -13.498788 -13.498788 0.010926193 -0.0079714711 -0.0037676765 0.044517726 -13.498788 0 235400 -13.498788 -13.498788 0.00081969101 -0.0042342251 -0.0023768176 0.0090701157 -13.498788 0 235500 -13.498788 -13.498788 0.0014633865 0.0028862558 0.0038951475 -0.0023912437 -13.498788 0 235600 -13.498788 -13.498788 1.8119403e-05 2.8693758e-05 1.1637764e-05 1.4026688e-05 -13.498788 0 235700 -13.498788 -13.498788 1.2414872e-07 3.7861977e-08 1.162607e-07 2.1832348e-07 -13.498788 0 235800 -13.498788 -13.498788 1.5500322e-10 -5.1137425e-09 -1.8431316e-09 7.4218838e-09 -13.498788 0 235821 -13.498788 -13.498788 5.2734706e-10 4.6380212e-10 4.0672282e-10 7.1151624e-10 -13.498788 0 Loop time of 9.3903 on 1 procs for 711 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4987620811 -13.498787845 -13.498787845 Force two-norm initial, final = 0.0428153 1.13921e-11 Force max component initial, final = 0.0290466 2.30509e-12 Final line search alpha, max atom move = 0.5 1.15255e-12 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0965 | 9.0965 | 9.0965 | 0.0 | 96.87 Neigh | 0.021936 | 0.021936 | 0.021936 | 0.0 | 0.23 Comm | 0.096396 | 0.096396 | 0.096396 | 0.0 | 1.03 Output | 0.016487 | 0.016487 | 0.016487 | 0.0 | 0.18 Modify | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.02 Other | | 0.1573 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48307 ave 48307 max 48307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48307 Ave neighs/atom = 416.44 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 : 235821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235821 -13.496885 -13.496885 2.6418721 -9.1905009 9.0676918 8.0484255 -13.496885 0 235900 -13.496931 -13.496931 -0.0026995131 4.9002015e-05 -0.0040686986 -0.0040788428 -13.496931 0 236000 -13.496931 -13.496931 0.00019481693 0.023567663 -0.025625059 0.0026418469 -13.496931 0 236100 -13.496931 -13.496931 0.0022786678 -0.0032482425 -0.0093678048 0.019452051 -13.496931 0 236200 -13.496931 -13.496931 0.036423989 0.035003137 0.033776248 0.040492583 -13.496931 0 236300 -13.496931 -13.496931 0.0014606783 0.00043123566 -0.0004746849 0.0044254842 -13.496931 0 236400 -13.496931 -13.496931 -2.8754981e-05 -0.0001266363 -7.7511955e-05 0.00011788331 -13.496931 0 236500 -13.496931 -13.496931 -1.8616569e-05 -1.8938301e-05 -2.5108119e-05 -1.1803285e-05 -13.496931 0 236532 -13.496931 -13.496931 9.610089e-09 3.0315343e-06 1.6157974e-07 -3.1642838e-06 -13.496931 0 Loop time of 9.48968 on 1 procs for 711 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4968845847 -13.4969306391 -13.4969306391 Force two-norm initial, final = 0.0496102 2.09885e-08 Force max component initial, final = 0.0297719 1.02501e-08 Final line search alpha, max atom move = 0.5 5.12503e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0756 | 9.0756 | 9.0756 | 0.0 | 95.64 Neigh | 0.039422 | 0.039422 | 0.039422 | 0.0 | 0.42 Comm | 0.10892 | 0.10892 | 0.10892 | 0.0 | 1.15 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.01 Other | | 0.2642 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 236532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236532 -13.492228 -13.492228 7.3342635 1.5041209 0.3663235 20.132346 -13.492228 0 236600 -13.492452 -13.492452 0.0071212094 0.014322833 -0.052988352 0.060029147 -13.492452 0 236700 -13.492454 -13.492454 -0.038601691 -0.026182705 -0.14580828 0.056185917 -13.492454 0 236800 -13.492455 -13.492455 -0.059406112 -0.066405233 -0.033284727 -0.078528375 -13.492455 0 236900 -13.492455 -13.492455 0.07468367 0.15131045 0.015342411 0.057398155 -13.492455 0 237000 -13.492455 -13.492455 -0.00010134728 5.533017e-05 8.7749116e-06 -0.00036814692 -13.492455 0 237100 -13.492455 -13.492455 0.001269264 0.0011380983 0.0015066095 0.0011630842 -13.492455 0 237200 -13.492455 -13.492455 -1.761783e-08 -2.8174644e-07 -5.9826891e-07 8.2716185e-07 -13.492455 0 237300 -13.492455 -13.492455 9.6411362e-10 6.3448165e-09 -2.1139154e-08 1.7686679e-08 -13.492455 0 237400 -13.492455 -13.492455 3.7125858e-10 -1.7921446e-09 8.306243e-10 2.0752961e-09 -13.492455 0 237500 -13.492455 -13.492455 -1.7477014e-09 -3.5736345e-09 -2.7894468e-10 -1.3905251e-09 -13.492455 0 237540 -13.492455 -13.492455 -7.7630899e-11 -1.8847933e-10 2.703792e-10 -3.1479258e-10 -13.492455 0 Loop time of 13.0056 on 1 procs for 1008 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 = -13.4922276799 -13.4924551458 -13.4924551458 Force two-norm initial, final = 0.0668332 1.81361e-12 Force max component initial, final = 0.0652224 1.01977e-12 Final line search alpha, max atom move = 1 1.01977e-12 Iterations, force evaluations = 1008 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.543 | 12.543 | 12.543 | 0.0 | 96.44 Neigh | 0.046393 | 0.046393 | 0.046393 | 0.0 | 0.36 Comm | 0.084743 | 0.084743 | 0.084743 | 0.0 | 0.65 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0019791 | 0.0019791 | 0.0019791 | 0.0 | 0.02 Other | | 0.3292 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237540 -13.487385 -13.487385 7.6441672 -7.5803123 8.5875561 21.925258 -13.487385 0 237600 -13.487652 -13.487652 0.46778999 0.79082133 -0.51247331 1.1250219 -13.487652 0 237700 -13.487658 -13.487658 0.014248311 -0.027892382 0.11780955 -0.047172238 -13.487658 0 237800 -13.487658 -13.487658 0.0027579784 0.013415694 -0.026440591 0.021298831 -13.487658 0 237900 -13.487658 -13.487658 -0.027760399 -0.032228561 -0.023548866 -0.02750377 -13.487658 0 238000 -13.487658 -13.487658 0.02075333 0.016236086 0.024139169 0.021884735 -13.487658 0 238100 -13.487658 -13.487658 -0.0013121338 -0.00093123146 -0.0049461089 0.0019409388 -13.487658 0 238200 -13.487658 -13.487658 -0.00061293465 0.00034942592 -0.0009024265 -0.0012858034 -13.487658 0 238246 -13.487658 -13.487658 -3.3235942e-07 -3.6985456e-07 -1.6496711e-07 -4.6225659e-07 -13.487658 0 Loop time of 9.29526 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.487384771 -13.4876584897 -13.4876584897 Force two-norm initial, final = 0.0815569 1.01348e-07 Force max component initial, final = 0.0710468 1.81313e-08 Final line search alpha, max atom move = 0.5 9.06565e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8291 | 8.8291 | 8.8291 | 0.0 | 94.99 Neigh | 0.017462 | 0.017462 | 0.017462 | 0.0 | 0.19 Comm | 0.16951 | 0.16951 | 0.16951 | 0.0 | 1.82 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.01 Other | | 0.2776 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 238246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238246 -13.481724 -13.481724 9.2682971 -6.6014783 8.0636525 26.342717 -13.481724 0 238300 -13.482083 -13.482083 0.86515168 1.1631154 0.37901637 1.0533233 -13.482083 0 238400 -13.482092 -13.482092 0.073284384 -0.21951011 -0.32212708 0.76149035 -13.482092 0 238500 -13.482094 -13.482094 0.15960271 0.38523832 0.11014252 -0.016572723 -13.482094 0 238600 -13.482095 -13.482095 -0.1651243 -0.28798449 -0.037677905 -0.16971052 -13.482095 0 238700 -13.482096 -13.482096 0.0087897839 0.002550855 0.085957558 -0.062139062 -13.482096 0 238800 -13.482096 -13.482096 0.0099437789 -0.011306106 0.032699262 0.0084381816 -13.482096 0 238900 -13.482096 -13.482096 -0.0037254035 -0.0090326707 -0.0052676105 0.0031240708 -13.482096 0 239000 -13.482096 -13.482096 -0.00020123249 0.0014733391 -0.001119809 -0.00095722759 -13.482096 0 239100 -13.482096 -13.482096 -0.00027545555 -0.00023676627 -0.00019728404 -0.00039231635 -13.482096 0 239200 -13.482096 -13.482096 -2.6300792e-08 -7.9883019e-08 -6.6143206e-09 7.5949645e-09 -13.482096 0 239300 -13.482096 -13.482096 -1.4017472e-09 -8.1321477e-09 -3.6342868e-09 7.5611929e-09 -13.482096 0 239327 -13.482096 -13.482096 -1.7438948e-11 -1.7103056e-10 7.2242285e-10 -6.0370914e-10 -13.482096 0 Loop time of 14.3633 on 1 procs for 1081 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4817239581 -13.4820956982 -13.4820956982 Force two-norm initial, final = 0.0934973 8.63219e-12 Force max component initial, final = 0.0853813 2.34194e-12 Final line search alpha, max atom move = 0.5 1.17097e-12 Iterations, force evaluations = 1081 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.87 | 13.87 | 13.87 | 0.0 | 96.56 Neigh | 0.022033 | 0.022033 | 0.022033 | 0.0 | 0.15 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.83 Output | 0.016788 | 0.016788 | 0.016788 | 0.0 | 0.12 Modify | 0.0022364 | 0.0022364 | 0.0022364 | 0.0 | 0.02 Other | | 0.3331 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 239327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239327 -13.47624 -13.47624 9.0737292 -5.6902227 7.1012754 25.810135 -13.47624 0 239400 -13.476595 -13.476595 -0.11438872 0.19444485 -0.0024701861 -0.53514082 -13.476595 0 239500 -13.476599 -13.476599 -0.17496731 -0.22725541 -0.1672145 -0.130432 -13.476599 0 239600 -13.476599 -13.476599 0.10893989 0.090145207 -0.022409368 0.25908384 -13.476599 0 239700 -13.4766 -13.4766 0.022022547 0.041822457 0.020963062 0.0032821225 -13.4766 0 239800 -13.4766 -13.4766 -0.0055667125 -0.0063588854 -0.0023975203 -0.0079437318 -13.4766 0 239900 -13.4766 -13.4766 0.00022071713 0.00032257289 -0.0011426176 0.0014821961 -13.4766 0 239933 -13.4766 -13.4766 2.7596391e-05 6.5262816e-05 1.9700886e-05 -2.1745277e-06 -13.4766 0 Loop time of 8.05373 on 1 procs for 606 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 = -13.4762398573 -13.4766001717 -13.4766001717 Force two-norm initial, final = 0.0904236 3.73279e-07 Force max component initial, final = 0.0836793 2.11676e-07 Final line search alpha, max atom move = 1 2.11676e-07 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7711 | 7.7711 | 7.7711 | 0.0 | 96.49 Neigh | 0.021768 | 0.021768 | 0.021768 | 0.0 | 0.27 Comm | 0.051131 | 0.051131 | 0.051131 | 0.0 | 0.63 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.02 Other | | 0.2083 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 239933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239933 -13.47141 -13.47141 8.1992381 -4.4936568 5.9271358 23.164235 -13.47141 0 240000 -13.471694 -13.471694 0.072389262 0.10438889 0.061333621 0.051445274 -13.471694 0 240100 -13.4717 -13.4717 0.014418622 -0.0056114401 0.014595151 0.034272156 -13.4717 0 240200 -13.4717 -13.4717 0.0043325341 0.00076478005 0.012343192 -0.00011036992 -13.4717 0 240300 -13.4717 -13.4717 -0.00081442329 0.00030333088 -0.001400986 -0.0013456147 -13.4717 0 240400 -13.4717 -13.4717 -1.8605231e-05 -7.8257551e-07 -1.7481704e-05 -3.7551413e-05 -13.4717 0 240500 -13.4717 -13.4717 -2.0862907e-05 -5.9119343e-07 -4.6511651e-05 -1.5485875e-05 -13.4717 0 240550 -13.4717 -13.4717 -2.0191052e-05 -4.5615893e-05 -2.2319153e-06 -1.2725348e-05 -13.4717 0 Loop time of 8.07809 on 1 procs for 617 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 = -13.4714099314 -13.4716997073 -13.4716997073 Force two-norm initial, final = 0.0804092 1.55867e-07 Force max component initial, final = 0.0751228 1.47987e-07 Final line search alpha, max atom move = 1 1.47987e-07 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7576 | 7.7576 | 7.7576 | 0.0 | 96.03 Neigh | 0.053368 | 0.053368 | 0.053368 | 0.0 | 0.66 Comm | 0.1164 | 0.1164 | 0.1164 | 0.0 | 1.44 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.02 Other | | 0.1493 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 240550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240550 -13.467511 -13.467511 6.4297849 -3.6469907 4.4546083 18.481737 -13.467511 0 240600 -13.467689 -13.467689 0.96757121 1.355423 0.83316896 0.71412167 -13.467689 0 240700 -13.467701 -13.467701 0.12261649 0.20843311 -0.045650547 0.2050669 -13.467701 0 240800 -13.467702 -13.467702 0.061229179 -0.018110124 0.11865128 0.083146384 -13.467702 0 240900 -13.467702 -13.467702 0.051528964 0.082562811 -0.0027553214 0.074779401 -13.467702 0 241000 -13.467702 -13.467702 0.030697224 0.029694769 0.031886216 0.030510686 -13.467702 0 241100 -13.467702 -13.467702 -0.015936185 -0.0062786604 -0.034019568 -0.0075103269 -13.467702 0 241200 -13.467702 -13.467702 0.00051760607 -0.0017245599 0.0026077323 0.00066964579 -13.467702 0 241300 -13.467702 -13.467702 0.00051562889 0.00072680381 0.00058723213 0.00023285072 -13.467702 0 241400 -13.467702 -13.467702 2.7841895e-06 1.1675773e-05 5.8531647e-05 -6.1854851e-05 -13.467702 0 241500 -13.467702 -13.467702 -2.8921047e-05 -2.7989943e-05 -2.6571974e-05 -3.2201224e-05 -13.467702 0 241600 -13.467702 -13.467702 -8.3682068e-08 6.1169684e-07 -1.1918895e-06 3.2914642e-07 -13.467702 0 241607 -13.467702 -13.467702 9.5728277e-10 -1.7830647e-08 -1.8902178e-09 2.2592713e-08 -13.467702 0 Loop time of 11.2732 on 1 procs for 1057 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4675106578 -13.4677022072 -13.4677022072 Force two-norm initial, final = 0.0640415 8.05442e-10 Force max component initial, final = 0.0599535 1.97478e-10 Final line search alpha, max atom move = 0.5 9.87388e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.802 | 10.802 | 10.802 | 0.0 | 95.82 Neigh | 0.017534 | 0.017534 | 0.017534 | 0.0 | 0.16 Comm | 0.10824 | 0.10824 | 0.10824 | 0.0 | 0.96 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.010564 | 0.010564 | 0.010564 | 0.0 | 0.09 Other | | 0.3348 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 241607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241607 -13.464647 -13.464647 4.7175522 -2.6033399 3.1579225 13.598074 -13.464647 0 241700 -13.464751 -13.464751 0.018425762 0.010649084 0.029491068 0.015137133 -13.464751 0 241800 -13.464752 -13.464752 -0.035472655 -0.10582464 -0.0056381384 0.0050448163 -13.464752 0 241900 -13.464752 -13.464752 -0.0048025374 -0.010704294 -0.015672935 0.011969617 -13.464752 0 242000 -13.464752 -13.464752 0.013036252 0.011489062 0.0082060799 0.019413613 -13.464752 0 242100 -13.464752 -13.464752 -0.0021402611 -0.0024369772 -0.0020258676 -0.0019579384 -13.464752 0 242200 -13.464752 -13.464752 -0.0032214284 -0.005144515 -0.0058476934 0.001327923 -13.464752 0 242300 -13.464752 -13.464752 -0.00095527483 -0.0014764562 -0.001350942 -3.8426282e-05 -13.464752 0 242313 -13.464752 -13.464752 6.6866424e-07 2.178756e-06 -1.725341e-06 1.5525777e-06 -13.464752 0 Loop time of 6.11557 on 1 procs for 706 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4646474431 -13.4647516907 -13.4647516907 Force two-norm initial, final = 0.0469876 8.28747e-07 Force max component initial, final = 0.044121 1.81714e-07 Final line search alpha, max atom move = 0.5 9.08571e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8929 | 5.8929 | 5.8929 | 0.0 | 96.36 Neigh | 0.027332 | 0.027332 | 0.027332 | 0.0 | 0.45 Comm | 0.070524 | 0.070524 | 0.070524 | 0.0 | 1.15 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.02 Other | | 0.1233 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242313 -13.462883 -13.462883 3.0310296 -1.4995558 1.9399375 8.652707 -13.462883 0 242400 -13.462924 -13.462924 0.21804882 0.250726 0.53012717 -0.1267067 -13.462924 0 242500 -13.462924 -13.462924 0.0013433178 -0.024184195 0.023093894 0.005120254 -13.462924 0 242600 -13.462924 -13.462924 0.00083708365 0.0018556964 -0.0013250214 0.0019805759 -13.462924 0 242700 -13.462924 -13.462924 0.0031726601 0.00093440674 0.002051665 0.0065319086 -13.462924 0 242800 -13.462924 -13.462924 -0.0013107383 -0.0026743753 -0.0013803334 0.00012249399 -13.462924 0 242837 -13.462924 -13.462924 -0.00090797356 -0.0012123952 -0.0010686978 -0.00044282766 -13.462924 0 Loop time of 5.22995 on 1 procs for 524 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4628830606 -13.4629240063 -13.4629240063 Force two-norm initial, final = 0.029733 5.62427e-06 Force max component initial, final = 0.0280796 3.93493e-06 Final line search alpha, max atom move = 1 3.93493e-06 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1051 | 5.1051 | 5.1051 | 0.0 | 97.61 Neigh | 0.0088463 | 0.0088463 | 0.0088463 | 0.0 | 0.17 Comm | 0.029975 | 0.029975 | 0.029975 | 0.0 | 0.57 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.02 Other | | 0.08485 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 242837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242837 -13.462245 -13.462245 1.1039946 -0.76818787 0.80437205 3.2757996 -13.462245 0 242900 -13.46225 -13.46225 0.029473253 -0.040433253 0.0082855817 0.12056743 -13.46225 0 243000 -13.46225 -13.46225 -0.0068840708 -0.018118849 0.014856206 -0.017389569 -13.46225 0 243100 -13.46225 -13.46225 0.00017090245 0.00029018827 0.00014705212 7.5466965e-05 -13.46225 0 243200 -13.46225 -13.46225 -0.00037980234 -0.00028765738 -0.00021615792 -0.00063559172 -13.46225 0 243300 -13.46225 -13.46225 7.532906e-05 -1.2405451e-05 -0.00015250884 0.00039090147 -13.46225 0 243400 -13.46225 -13.46225 9.3255364e-06 1.562992e-05 3.0493792e-05 -1.8147103e-05 -13.46225 0 243500 -13.46225 -13.46225 -2.3123008e-06 -2.3580791e-06 -3.155538e-06 -1.4232853e-06 -13.46225 0 243600 -13.46225 -13.46225 -1.7830511e-06 -1.6451932e-06 -2.2074725e-06 -1.4964876e-06 -13.46225 0 243700 -13.46225 -13.46225 7.0367241e-07 4.1623324e-07 1.2915668e-06 4.0321723e-07 -13.46225 0 243800 -13.46225 -13.46225 -4.6409188e-07 -1.6556844e-08 -1.3124543e-06 -6.3264505e-08 -13.46225 0 243894 -13.46225 -13.46225 5.0626866e-10 3.5309036e-10 -2.2008613e-10 1.3858018e-09 -13.46225 0 Loop time of 10.3532 on 1 procs for 1057 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4622446537 -13.4622504169 -13.4622504169 Force two-norm initial, final = 0.0114223 3.72096e-10 Force max component initial, final = 0.0106317 6.86097e-11 Final line search alpha, max atom move = 0.5 3.43048e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.011 | 10.011 | 10.011 | 0.0 | 96.69 Neigh | 0.0039232 | 0.0039232 | 0.0039232 | 0.0 | 0.04 Comm | 0.08536 | 0.08536 | 0.08536 | 0.0 | 0.82 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.002044 | 0.002044 | 0.002044 | 0.0 | 0.02 Other | | 0.2509 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 243894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243894 -13.462738 -13.462738 -0.65653345 0.51878556 -0.34722292 -2.141163 -13.462738 0 243900 -13.462739 -13.462739 -0.21849946 -0.26915553 -0.26864196 -0.11770089 -13.462739 0 244000 -13.46274 -13.46274 -0.0018207625 -0.01523234 0.0020729622 0.0076970907 -13.46274 0 244100 -13.46274 -13.46274 0.00049231219 0.00012418352 0.0036719408 -0.0023191878 -13.46274 0 244200 -13.46274 -13.46274 0.0003837259 0.00074758325 -0.00010743447 0.00051102892 -13.46274 0 244300 -13.46274 -13.46274 0.0002927176 0.00031228336 0.00046433836 0.00010153109 -13.46274 0 244400 -13.46274 -13.46274 6.2070221e-06 6.9061316e-06 5.949546e-06 5.7653887e-06 -13.46274 0 244500 -13.46274 -13.46274 4.0881428e-07 3.4654019e-07 6.2111034e-07 2.5879231e-07 -13.46274 0 244560 -13.46274 -13.46274 1.4912931e-08 1.3399268e-08 5.1180109e-09 2.6221513e-08 -13.46274 0 Loop time of 6.52941 on 1 procs for 666 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4627377036 -13.4627403091 -13.4627403091 Force two-norm initial, final = 0.00737465 1.25811e-10 Force max component initial, final = 0.00694947 8.51064e-11 Final line search alpha, max atom move = 0.5 4.25532e-11 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3687 | 6.3687 | 6.3687 | 0.0 | 97.54 Neigh | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 0.03 Comm | 0.037933 | 0.037933 | 0.037933 | 0.0 | 0.58 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.02 Other | | 0.1198 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 244560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244560 -13.464355 -13.464355 -2.5665793 1.4584383 -1.6769104 -7.4812659 -13.464355 0 244600 -13.464385 -13.464385 0.35576793 -0.061961346 0.68926991 0.43999524 -13.464385 0 244700 -13.464386 -13.464386 -0.00094382289 0.007920494 -0.0018634565 -0.0088885062 -13.464386 0 244800 -13.464386 -13.464386 0.0020690548 0.0058311265 0.00071966856 -0.00034363079 -13.464386 0 244900 -13.464386 -13.464386 -0.00027893562 2.1079598e-05 -0.00050478184 -0.00035310462 -13.464386 0 244916 -13.464386 -13.464386 8.6185291e-05 8.5895121e-05 9.0152289e-05 8.2508464e-05 -13.464386 0 Loop time of 4.03633 on 1 procs for 356 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4643547542 -13.4643861849 -13.4643861849 Force two-norm initial, final = 0.0257849 8.84394e-07 Force max component initial, final = 0.024281 2.92572e-07 Final line search alpha, max atom move = 0.5 1.46286e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8986 | 3.8986 | 3.8986 | 0.0 | 96.59 Neigh | 0.0073831 | 0.0073831 | 0.0073831 | 0.0 | 0.18 Comm | 0.024446 | 0.024446 | 0.024446 | 0.0 | 0.61 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.02 Other | | 0.1049 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 244916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244916 -13.467078 -13.467078 -4.1347129 2.254749 -2.7282878 -11.9306 -13.467078 0 245000 -13.467164 -13.467164 -0.096869632 -0.02504978 -0.2274405 -0.038118617 -13.467164 0 245100 -13.467165 -13.467165 0.034197749 -0.0053782952 0.083465857 0.024505686 -13.467165 0 245200 -13.467165 -13.467165 -0.018366983 -0.032506801 0.029143423 -0.051737572 -13.467165 0 245300 -13.467166 -13.467166 -0.029862465 -0.10087486 -0.048470907 0.059758373 -13.467166 0 245400 -13.467166 -13.467166 -0.011996272 -0.017597402 0.0063711222 -0.024762536 -13.467166 0 245500 -13.467166 -13.467166 -0.0032535233 0.0050453685 -0.0025790121 -0.012226926 -13.467166 0 245600 -13.467166 -13.467166 -0.00052515584 -0.0015083581 -0.0011262966 0.0010591872 -13.467166 0 245700 -13.467166 -13.467166 5.9811729e-05 0.00020356572 2.7139361e-05 -5.1269895e-05 -13.467166 0 245800 -13.467166 -13.467166 -1.298154e-05 1.5618152e-05 -2.7046804e-05 -2.7515968e-05 -13.467166 0 245900 -13.467166 -13.467166 -1.8921119e-05 -2.4253045e-05 -2.109968e-05 -1.1410633e-05 -13.467166 0 245973 -13.467166 -13.467166 -8.7156385e-09 -2.4054285e-08 -6.9562057e-09 4.8635754e-09 -13.467166 0 Loop time of 13.8259 on 1 procs for 1057 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4670784965 -13.467165644 -13.467165644 Force two-norm initial, final = 0.0411776 7.73515e-09 Force max component initial, final = 0.038718 1.61247e-09 Final line search alpha, max atom move = 0.5 8.06235e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.392 | 13.392 | 13.392 | 0.0 | 96.86 Neigh | 0.043266 | 0.043266 | 0.043266 | 0.0 | 0.31 Comm | 0.09146 | 0.09146 | 0.09146 | 0.0 | 0.66 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0027959 | 0.0027959 | 0.0027959 | 0.0 | 0.02 Other | | 0.296 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 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 : 245973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245973 -13.470846 -13.470846 -5.8211328 3.1248647 -3.8897142 -16.698549 -13.470846 0 246000 -13.471 -13.471 0.58423201 0.70489147 -3.1615799 4.2093845 -13.471 0 246100 -13.471013 -13.471013 -0.076010594 -0.22395107 0.11688581 -0.12096653 -13.471013 0 246200 -13.471013 -13.471013 0.043775382 0.073357883 0.0042785883 0.053689676 -13.471013 0 246300 -13.471013 -13.471013 -8.6911338e-05 -0.010488699 0.010306973 -7.9007409e-05 -13.471013 0 246400 -13.471013 -13.471013 -0.00017040117 -0.00068911435 -0.00013027967 0.00030819052 -13.471013 0 246500 -13.471013 -13.471013 -1.9831098e-06 -9.0929581e-06 -8.4174298e-07 3.9853718e-06 -13.471013 0 246600 -13.471013 -13.471013 -7.1085571e-08 -2.7686058e-07 6.4101461e-09 5.7193721e-08 -13.471013 0 246700 -13.471013 -13.471013 1.6348561e-10 2.1429128e-10 1.9109737e-10 8.5068179e-11 -13.471013 0 246765 -13.471013 -13.471013 5.7615954e-11 -1.3131839e-10 2.3850483e-10 6.5661418e-11 -13.471013 0 Loop time of 10.5692 on 1 procs for 792 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 = -13.470846391 -13.4710129317 -13.4710129317 Force two-norm initial, final = 0.0576094 1.47864e-12 Force max component initial, final = 0.0541829 7.73749e-13 Final line search alpha, max atom move = 1 7.73749e-13 Iterations, force evaluations = 792 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.202 | 10.202 | 10.202 | 0.0 | 96.53 Neigh | 0.03673 | 0.03673 | 0.03673 | 0.0 | 0.35 Comm | 0.094269 | 0.094269 | 0.094269 | 0.0 | 0.89 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0024853 | 0.0024853 | 0.0024853 | 0.0 | 0.02 Other | | 0.233 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 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 : 246765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246765 -13.475534 -13.475534 -7.1070101 4.0224513 -4.9881341 -20.355347 -13.475534 0 246800 -13.475772 -13.475772 3.7845562 3.7740856 3.3004319 4.2791512 -13.475772 0 246900 -13.475787 -13.475787 0.0039196225 0.015433359 -0.032372525 0.028698033 -13.475787 0 247000 -13.475787 -13.475787 0.038213261 0.048534111 0.053343019 0.012762653 -13.475787 0 247100 -13.475787 -13.475787 -0.00041471512 0.0029576018 -0.0081132982 0.003911551 -13.475787 0 247200 -13.475787 -13.475787 -0.013886839 -0.014145269 -0.010922054 -0.016593193 -13.475787 0 247300 -13.475787 -13.475787 0.00081372143 0.00038265595 0.0014098718 0.00064863658 -13.475787 0 247400 -13.475787 -13.475787 -0.00059965844 -0.00076211554 -0.00063217429 -0.00040468549 -13.475787 0 247476 -13.475787 -13.475787 3.8501189e-08 1.3201206e-05 3.3464224e-06 -1.6432125e-05 -13.475787 0 Loop time of 9.78717 on 1 procs for 711 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4755342646 -13.4757872362 -13.4757872362 Force two-norm initial, final = 0.0705316 7.47272e-08 Force max component initial, final = 0.0660342 5.33089e-08 Final line search alpha, max atom move = 0.5 2.66544e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3456 | 9.3456 | 9.3456 | 0.0 | 95.49 Neigh | 0.049026 | 0.049026 | 0.049026 | 0.0 | 0.50 Comm | 0.11789 | 0.11789 | 0.11789 | 0.0 | 1.20 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.0027814 | 0.0027814 | 0.0027814 | 0.0 | 0.03 Other | | 0.2714 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 22 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 : 247476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247476 -13.4809 -13.4809 -8.072733 4.8324805 -6.1573162 -22.893363 -13.4809 0 247500 -13.481191 -13.481191 -0.64184463 -0.11531845 -1.0698466 -0.74036886 -13.481191 0 247600 -13.481225 -13.481225 0.076929905 0.12765618 -0.041593151 0.14472669 -13.481225 0 247700 -13.481226 -13.481226 -0.014950015 -0.0077031576 0.0017237435 -0.038870632 -13.481226 0 247800 -13.481226 -13.481226 -0.017376123 -0.091542832 0.024865358 0.014549105 -13.481226 0 247900 -13.481226 -13.481226 -0.0016349655 -0.00076902432 -0.0020878388 -0.0020480335 -13.481226 0 248000 -13.481226 -13.481226 -0.0017828283 -0.0016235243 -0.002961035 -0.00076392563 -13.481226 0 248100 -13.481226 -13.481226 -0.00017080929 -0.00032172028 -2.683878e-05 -0.00016386881 -13.481226 0 248182 -13.481226 -13.481226 -4.9980107e-08 -6.439506e-08 -4.5205729e-08 -4.0339531e-08 -13.481226 0 Loop time of 10.2808 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.480899823 -13.4812257848 -13.4812257848 Force two-norm initial, final = 0.079934 1.58364e-08 Force max component initial, final = 0.0742485 2.95568e-09 Final line search alpha, max atom move = 0.5 1.47784e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5609 | 9.5609 | 9.5609 | 0.0 | 93.00 Neigh | 0.040203 | 0.040203 | 0.040203 | 0.0 | 0.39 Comm | 0.17852 | 0.17852 | 0.17852 | 0.0 | 1.74 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0031471 | 0.0031471 | 0.0031471 | 0.0 | 0.03 Other | | 0.4976 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 248182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248182 -13.486514 -13.486514 -8.1094163 5.872581 -6.9228839 -23.277946 -13.486514 0 248200 -13.486802 -13.486802 1.4706367 2.3585886 3.4848808 -1.4315592 -13.486802 0 248300 -13.486854 -13.486854 -0.67471326 -2.2139445 -0.22394909 0.41375382 -13.486854 0 248400 -13.486859 -13.486859 -0.11463134 -0.039641371 -0.13725143 -0.16700124 -13.486859 0 248500 -13.486859 -13.486859 0.00022718109 0.0013894731 0.0087852537 -0.0094931836 -13.486859 0 248600 -13.486859 -13.486859 -0.00034997951 6.4854705e-05 0.00081679531 -0.0019315886 -13.486859 0 248700 -13.486859 -13.486859 -7.5329688e-07 1.0682672e-06 2.4715319e-07 -3.575311e-06 -13.486859 0 248800 -13.486859 -13.486859 -8.3115251e-08 2.6770613e-07 -3.0998449e-07 -2.0706739e-07 -13.486859 0 248900 -13.486859 -13.486859 -3.6903292e-10 3.6093935e-10 -7.5728181e-10 -7.1075629e-10 -13.486859 0 248901 -13.486859 -13.486859 -3.6903292e-10 3.6093935e-10 -7.5728181e-10 -7.1075629e-10 -13.486859 0 Loop time of 7.64549 on 1 procs for 719 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4865135436 -13.4868587322 -13.4868587322 Force two-norm initial, final = 0.0825136 3.53627e-11 Force max component initial, final = 0.0754735 7.63722e-12 Final line search alpha, max atom move = 0.5 3.81861e-12 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2598 | 7.2598 | 7.2598 | 0.0 | 94.95 Neigh | 0.06848 | 0.06848 | 0.06848 | 0.0 | 0.90 Comm | 0.11169 | 0.11169 | 0.11169 | 0.0 | 1.46 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.01 Modify | 0.0027981 | 0.0027981 | 0.0027981 | 0.0 | 0.04 Other | | 0.2023 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 248901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248901 -13.491623 -13.491623 -7.2418638 6.6660744 -7.6157975 -20.775868 -13.491623 0 249000 -13.491898 -13.491898 -0.7064417 -0.59744302 -0.04440244 -1.4774796 -13.491898 0 249100 -13.491901 -13.491901 0.008433545 0.10033172 0.03782835 -0.11285943 -13.491901 0 249200 -13.491901 -13.491901 0.014122201 -0.00083457333 0.019610779 0.023590396 -13.491901 0 249300 -13.491901 -13.491901 0.0034401584 0.0057360935 -0.0073000582 0.01188444 -13.491901 0 249400 -13.491901 -13.491901 0.00046513645 0.0067559858 -0.0027111944 -0.002649382 -13.491901 0 249500 -13.491901 -13.491901 -0.001372517 0.00020486688 -0.0043299377 7.5196292e-06 -13.491901 0 249522 -13.491901 -13.491901 -0.00011634454 0.00026786494 -0.00022652691 -0.00039037167 -13.491901 0 Loop time of 7.52732 on 1 procs for 621 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 = -13.4916229556 -13.491901118 -13.491901118 Force two-norm initial, final = 0.0762257 3.228e-06 Force max component initial, final = 0.0673415 1.26541e-06 Final line search alpha, max atom move = 1 1.26541e-06 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0684 | 7.0684 | 7.0684 | 0.0 | 93.90 Neigh | 0.027065 | 0.027065 | 0.027065 | 0.0 | 0.36 Comm | 0.19004 | 0.19004 | 0.19004 | 0.0 | 2.52 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.01 Modify | 0.0029333 | 0.0029333 | 0.0029333 | 0.0 | 0.04 Other | | 0.2384 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 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 : 249522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249522 -13.495126 -13.495126 -4.960444 7.3259858 -7.8123968 -14.394921 -13.495126 0 249600 -13.495251 -13.495251 -0.29590071 -0.43655706 -0.62881908 0.17767401 -13.495251 0 249700 -13.495255 -13.495255 0.13738779 0.17264136 0.36860251 -0.1290805 -13.495255 0 249800 -13.495257 -13.495257 -0.24833975 -0.52676166 0.036317071 -0.25457467 -13.495257 0 249900 -13.495258 -13.495258 -0.0021260199 -0.0055452702 0.005768221 -0.0066010106 -13.495258 0 250000 -13.495258 -13.495258 0.0054468433 0.0063790964 0.0093417951 0.00061963838 -13.495258 0 250100 -13.495258 -13.495258 0.0018307703 0.0050938146 0.0011517177 -0.00075322148 -13.495258 0 250200 -13.495258 -13.495258 0.0003834352 0.0010540979 0.00056581993 -0.00046961223 -13.495258 0 250300 -13.495258 -13.495258 2.6914877e-06 -4.8193672e-06 -5.5541638e-06 1.8447994e-05 -13.495258 0 250400 -13.495258 -13.495258 -2.6075087e-07 3.9324808e-06 3.8557383e-06 -8.5704718e-06 -13.495258 0 250500 -13.495258 -13.495258 -6.7547961e-06 -1.5350199e-05 -1.7307739e-05 1.239355e-05 -13.495258 0 250579 -13.495258 -13.495258 -2.6891823e-09 -1.7317617e-06 1.6176839e-06 1.0601029e-07 -13.495258 0 Loop time of 10.7427 on 1 procs for 1057 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4951263656 -13.495257658 -13.495257658 Force two-norm initial, final = 0.0589354 2.04314e-08 Force max component initial, final = 0.0466472 5.6097e-09 Final line search alpha, max atom move = 0.5 2.80485e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.224 | 10.224 | 10.224 | 0.0 | 95.17 Neigh | 0.0117 | 0.0117 | 0.0117 | 0.0 | 0.11 Comm | 0.16172 | 0.16172 | 0.16172 | 0.0 | 1.51 Output | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.01 Modify | 0.0042074 | 0.0042074 | 0.0042074 | 0.0 | 0.04 Other | | 0.3403 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250579 -13.495758 -13.495758 -0.68519904 7.7028766 -7.3280278 -2.4304459 -13.495758 0 250600 -13.495765 -13.495765 0.20978627 0.67753061 0.35197934 -0.40015115 -13.495765 0 250700 -13.495766 -13.495766 0.072438541 0.14398668 0.022228497 0.051100446 -13.495766 0 250800 -13.495766 -13.495766 0.013380306 0.017792849 0.012314724 0.010033344 -13.495766 0 250900 -13.495766 -13.495766 0.0052143168 0.0026790488 0.0081709342 0.0047929674 -13.495766 0 251000 -13.495766 -13.495766 -0.0071828345 -0.012967417 -0.0043353982 -0.0042456883 -13.495766 0 251100 -13.495766 -13.495766 -0.00037793767 0.00020086882 -0.00097944082 -0.00035524101 -13.495766 0 251200 -13.495766 -13.495766 0.0014470229 0.0033982137 -0.00072601116 0.0016688662 -13.495766 0 251298 -13.495766 -13.495766 -1.5830793e-06 -5.4288941e-05 6.5137876e-05 -1.5598173e-05 -13.495766 0 Loop time of 6.68729 on 1 procs for 719 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.495757765 -13.4957658699 -13.4957658699 Force two-norm initial, final = 0.0353752 7.4959e-07 Force max component initial, final = 0.0249573 2.11078e-07 Final line search alpha, max atom move = 0.5 1.05539e-07 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3996 | 6.3996 | 6.3996 | 0.0 | 95.70 Neigh | 0.002043 | 0.002043 | 0.002043 | 0.0 | 0.03 Comm | 0.088963 | 0.088963 | 0.088963 | 0.0 | 1.33 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.01 Modify | 0.0028853 | 0.0028853 | 0.0028853 | 0.0 | 0.04 Other | | 0.1934 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 251298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251298 -13.492597 -13.492597 4.8810633 7.5376887 -6.0636212 13.169123 -13.492597 0 251300 -13.492606 -13.492606 -0.24195386 0.17980584 0.72005734 -1.6257247 -13.492606 0 251400 -13.492698 -13.492698 0.011287018 0.14847259 0.13164439 -0.24625593 -13.492698 0 251500 -13.492699 -13.492699 0.12798139 0.10239623 0.27460973 0.0069382189 -13.492699 0 251600 -13.4927 -13.4927 0.035746272 0.15715274 0.095650794 -0.14556472 -13.4927 0 251700 -13.492701 -13.492701 -0.016109941 0.039110998 -0.0033603856 -0.084080436 -13.492701 0 251800 -13.492701 -13.492701 -0.0069870111 -0.0060001397 -0.038402234 0.02344134 -13.492701 0 251900 -13.492701 -13.492701 -0.00023025525 -0.0016471494 -0.0016237401 0.0025801238 -13.492701 0 252000 -13.492701 -13.492701 -0.00019592736 -0.00030946986 -0.00017424049 -0.00010407174 -13.492701 0 252100 -13.492701 -13.492701 2.723303e-05 2.3944127e-05 3.0973411e-05 2.6781553e-05 -13.492701 0 252200 -13.492701 -13.492701 1.3985801e-07 -5.028673e-07 7.9437653e-08 8.4300367e-07 -13.492701 0 252300 -13.492701 -13.492701 -9.697861e-09 -1.4403413e-08 -9.6015179e-09 -5.0886526e-09 -13.492701 0 252400 -13.492701 -13.492701 3.8639657e-10 -1.5461635e-10 6.1502843e-10 6.9877763e-10 -13.492701 0 252425 -13.492701 -13.492701 -1.5170767e-10 -1.5142967e-10 -8.9236238e-11 -2.1445709e-10 -13.492701 0 Loop time of 14.6821 on 1 procs for 1127 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 = -13.4925972923 -13.492700869 -13.492700869 Force two-norm initial, final = 0.0537128 1.16266e-12 Force max component initial, final = 0.042667 6.94801e-13 Final line search alpha, max atom move = 1 6.94801e-13 Iterations, force evaluations = 1127 2253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.873 | 13.873 | 13.873 | 0.0 | 94.49 Neigh | 0.012437 | 0.012437 | 0.012437 | 0.0 | 0.08 Comm | 0.29046 | 0.29046 | 0.29046 | 0.0 | 1.98 Output | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.01 Modify | 0.0047998 | 0.0047998 | 0.0047998 | 0.0 | 0.03 Other | | 0.5009 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 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 : 252425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252425 -13.485784 -13.485784 10.671131 6.6506192 -4.2691556 29.631928 -13.485784 0 252500 -13.48625 -13.48625 -0.66405642 -1.7692354 1.0574722 -1.280406 -13.48625 0 252600 -13.486267 -13.486267 -0.071550984 -0.093793405 -0.070746149 -0.050113397 -13.486267 0 252700 -13.486268 -13.486268 0.05482243 0.036542589 0.1090962 0.018828504 -13.486268 0 252800 -13.486268 -13.486268 -0.013150189 -0.024975903 -0.0056345354 -0.0088401277 -13.486268 0 252900 -13.486268 -13.486268 -0.0006575434 0.00047323735 0.00011277575 -0.0025586433 -13.486268 0 253000 -13.486268 -13.486268 -3.61394e-05 -0.00011710499 1.0841974e-05 -2.1551825e-06 -13.486268 0 253100 -13.486268 -13.486268 -6.5411539e-06 -3.1346909e-06 2.4151582e-06 -1.8903929e-05 -13.486268 0 253131 -13.486268 -13.486268 -2.3777243e-09 6.952842e-09 -3.3366925e-08 1.9280911e-08 -13.486268 0 Loop time of 7.74161 on 1 procs for 706 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4857842139 -13.4862679904 -13.4862679904 Force two-norm initial, final = 0.101414 1.7288e-08 Force max component initial, final = 0.0960196 4.70983e-09 Final line search alpha, max atom move = 0.5 2.35492e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2136 | 7.2136 | 7.2136 | 0.0 | 93.18 Neigh | 0.066687 | 0.066687 | 0.066687 | 0.0 | 0.86 Comm | 0.14752 | 0.14752 | 0.14752 | 0.0 | 1.91 Output | 0.012987 | 0.012987 | 0.012987 | 0.0 | 0.17 Modify | 0.0031731 | 0.0031731 | 0.0031731 | 0.0 | 0.04 Other | | 0.2977 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 253131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253131 -13.476538 -13.476538 14.838259 4.6172278 -2.5696729 42.467224 -13.476538 0 253200 -13.477455 -13.477455 -5.3302293 -1.9384439 -4.4547502 -9.5974937 -13.477455 0 253300 -13.477475 -13.477475 -0.41419946 -0.56864294 0.022997626 -0.69695307 -13.477475 0 253400 -13.477476 -13.477476 -0.037692156 0.019017721 -0.093607538 -0.038486651 -13.477476 0 253500 -13.477476 -13.477476 -0.0085591545 0.011899324 0.14018343 -0.17776022 -13.477476 0 253600 -13.477476 -13.477476 -0.00083789962 -0.0097638434 -0.0088610518 0.016111196 -13.477476 0 253700 -13.477476 -13.477476 0.00078183033 -0.0002282665 -0.0013006038 0.0038743613 -13.477476 0 253800 -13.477476 -13.477476 0.0019749604 0.00023596261 0.00094621414 0.0047427045 -13.477476 0 253900 -13.477476 -13.477476 0.00018819314 9.0422775e-05 0.00032165282 0.00015250383 -13.477476 0 254000 -13.477476 -13.477476 4.2188158e-05 -1.1676907e-05 0.00015179862 -1.3557242e-05 -13.477476 0 254100 -13.477476 -13.477476 8.9643073e-08 2.6420462e-06 -7.3803265e-07 -1.6350843e-06 -13.477476 0 254188 -13.477476 -13.477476 1.0014418e-09 1.6577221e-08 -7.6110881e-09 -5.9618077e-09 -13.477476 0 Loop time of 12.0176 on 1 procs for 1057 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4765379174 -13.477476484 -13.477476484 Force two-norm initial, final = 0.141684 1.46168e-09 Force max component initial, final = 0.137656 2.85837e-10 Final line search alpha, max atom move = 0.5 1.42918e-10 Iterations, force evaluations = 1057 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.45 | 11.45 | 11.45 | 0.0 | 95.28 Neigh | 0.076213 | 0.076213 | 0.076213 | 0.0 | 0.63 Comm | 0.13611 | 0.13611 | 0.13611 | 0.0 | 1.13 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.0098214 | 0.0098214 | 0.0098214 | 0.0 | 0.08 Other | | 0.3447 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 254188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254188 -13.466333 -13.466333 17.286051 2.8161013 -1.1112509 50.153303 -13.466333 0 254200 -13.467339 -13.467339 -2.0596855 -2.3401571 -1.8673749 -1.9715245 -13.467339 0 254300 -13.467557 -13.467557 -0.68697219 -1.3636977 -2.314858 1.6176392 -13.467557 0 254400 -13.467574 -13.467574 0.21386449 0.1364243 0.16102518 0.34414398 -13.467574 0 254500 -13.467576 -13.467576 -0.094038573 0.30415352 -0.18899055 -0.39727869 -13.467576 0 254600 -13.467578 -13.467578 -0.02716228 -0.069552593 0.065232305 -0.077166551 -13.467578 0 254700 -13.467578 -13.467578 -0.0082170969 -0.014643367 0.0030425049 -0.013050428 -13.467578 0 254800 -13.467578 -13.467578 0.0080126777 0.016941315 0.019046454 -0.011949735 -13.467578 0 254900 -13.467578 -13.467578 -0.0054250579 -0.0037054769 -0.019033217 0.0064635203 -13.467578 0 255000 -13.467578 -13.467578 -0.0016762422 -0.0014702168 -0.00069758394 -0.0028609258 -13.467578 0 255100 -13.467578 -13.467578 0.00024834119 -0.00040419644 0.0010803482 6.8871864e-05 -13.467578 0 255200 -13.467578 -13.467578 9.1677733e-05 0.00013651685 3.0681713e-05 0.00010783464 -13.467578 0 255229 -13.467578 -13.467578 1.4489828e-06 1.3812631e-06 1.6659547e-06 1.2997306e-06 -13.467578 0 Loop time of 9.38782 on 1 procs for 1041 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 = -13.4663327207 -13.4675784379 -13.4675784379 Force two-norm initial, final = 0.166346 8.60494e-09 Force max component initial, final = 0.162644 5.40536e-09 Final line search alpha, max atom move = 1 5.40536e-09 Iterations, force evaluations = 1041 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9246 | 8.9246 | 8.9246 | 0.0 | 95.07 Neigh | 0.053418 | 0.053418 | 0.053418 | 0.0 | 0.57 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 1.13 Output | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.01 Modify | 0.0032392 | 0.0032392 | 0.0032392 | 0.0 | 0.03 Other | | 0.2996 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 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 : 255229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255229 -13.456294 -13.456294 17.507434 0.67172362 -0.24306445 52.093642 -13.456294 0 255300 -13.45759 -13.45759 0.3926238 -0.63957465 2.0698157 -0.25236962 -13.45759 0 255400 -13.457609 -13.457609 0.026568741 0.036603598 -0.17876417 0.2218668 -13.457609 0 255500 -13.45761 -13.45761 0.0013069649 -0.041529408 0.042573775 0.0028765277 -13.45761 0 255600 -13.45761 -13.45761 0.0015210604 0.0023243362 0.0056004368 -0.0033615917 -13.45761 0 255700 -13.45761 -13.45761 0.0013090267 0.00093048194 0.0010695932 0.0019270051 -13.45761 0 255800 -13.45761 -13.45761 -0.00014251793 -1.5013663e-05 -5.0621766e-05 -0.00036191836 -13.45761 0 255900 -13.45761 -13.45761 -6.3796091e-07 -3.3177155e-06 1.3578934e-06 4.5939305e-08 -13.45761 0 255943 -13.45761 -13.45761 1.322409e-10 -3.8172519e-08 6.7365251e-08 -2.879601e-08 -13.45761 0 Loop time of 8.94756 on 1 procs for 714 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4562943148 -13.4576095586 -13.4576095586 Force two-norm initial, final = 0.172502 3.22822e-09 Force max component initial, final = 0.169028 5.57932e-10 Final line search alpha, max atom move = 0.5 2.78966e-10 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.488 | 8.488 | 8.488 | 0.0 | 94.86 Neigh | 0.053191 | 0.053191 | 0.053191 | 0.0 | 0.59 Comm | 0.12804 | 0.12804 | 0.12804 | 0.0 | 1.43 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.01 Modify | 0.0026803 | 0.0026803 | 0.0026803 | 0.0 | 0.03 Other | | 0.2752 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255943 -13.447025 -13.447025 16.41366 -1.1013179 0.22258316 50.119716 -13.447025 0 256000 -13.448195 -13.448195 -0.78083604 -1.0111796 -1.9941965 0.66286801 -13.448195 0 256100 -13.448231 -13.448231 0.00084684711 0.00068017158 0.0091743362 -0.0073139665 -13.448231 0 256200 -13.448232 -13.448232 0.0059521547 -0.01137121 0.0063668407 0.022860833 -13.448232 0 256300 -13.448232 -13.448232 -0.0012980795 -0.037467137 0.00079455962 0.032778339 -13.448232 0 256400 -13.448232 -13.448232 0.012024621 0.017742526 -0.0072073453 0.025538683 -13.448232 0 256500 -13.448232 -13.448232 0.0024158483 0.0034307282 0.0012165823 0.0026002345 -13.448232 0 256600 -13.448232 -13.448232 2.91827e-05 0.00024928063 -0.00072660573 0.0005648732 -13.448232 0 256689 -13.448232 -13.448232 0.00063705873 0.00011361608 0.00024259107 0.001554969 -13.448232 0 Loop time of 9.51115 on 1 procs for 746 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.447025039 -13.4482316405 -13.4482316405 Force two-norm initial, final = 0.166003 5.78765e-06 Force max component initial, final = 0.162716 5.04805e-06 Final line search alpha, max atom move = 1 5.04805e-06 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0264 | 9.0264 | 9.0264 | 0.0 | 94.90 Neigh | 0.063473 | 0.063473 | 0.063473 | 0.0 | 0.67 Comm | 0.10738 | 0.10738 | 0.10738 | 0.0 | 1.13 Output | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.01 Modify | 0.0029614 | 0.0029614 | 0.0029614 | 0.0 | 0.03 Other | | 0.3103 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 256689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256689 -13.438802 -13.438802 15.085513 -1.5200337 0.57460909 46.201962 -13.438802 0 256700 -13.43961 -13.43961 3.6451331 -0.89142197 -2.3660335 14.192855 -13.43961 0 256800 -13.439811 -13.439811 -0.11995438 -0.12096579 -0.29211405 0.053216706 -13.439811 0 256900 -13.439811 -13.439811 -0.10654683 -0.12980471 -0.10161076 -0.088225016 -13.439811 0 257000 -13.439811 -13.439811 -0.0027024292 0.058743335 0.0195666 -0.086417222 -13.439811 0 257100 -13.439811 -13.439811 -0.0024901906 -0.002548074 -0.0039160174 -0.0010064805 -13.439811 0 257200 -13.439811 -13.439811 -0.000107861 -0.00023851348 -0.00015046524 6.5395705e-05 -13.439811 0 257300 -13.439811 -13.439811 -4.0031703e-05 -6.3576648e-05 -0.00015086398 9.4345521e-05 -13.439811 0 257395 -13.439811 -13.439811 -7.5172303e-08 1.6788358e-07 -3.550718e-07 -3.8328686e-08 -13.439811 0 Loop time of 9.20848 on 1 procs for 706 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4388016121 -13.439810918 -13.439810918 Force two-norm initial, final = 0.153056 3.66868e-08 Force max component initial, final = 0.150082 7.18538e-09 Final line search alpha, max atom move = 0.5 3.59269e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7788 | 8.7788 | 8.7788 | 0.0 | 95.33 Neigh | 0.029752 | 0.029752 | 0.029752 | 0.0 | 0.32 Comm | 0.12215 | 0.12215 | 0.12215 | 0.0 | 1.33 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.01 Modify | 0.0030794 | 0.0030794 | 0.0030794 | 0.0 | 0.03 Other | | 0.2742 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257395 -13.431702 -13.431702 13.050705 -2.1190815 0.55053209 40.720665 -13.431702 0 257400 -13.432121 -13.432121 -48.243137 -58.081306 -58.374642 -28.273462 -13.432121 0 257500 -13.432481 -13.432481 -0.17139964 -0.44783741 -0.32615709 0.25979558 -13.432481 0 257600 -13.432489 -13.432489 -0.087851711 -0.047269773 -0.15331123 -0.062974129 -13.432489 0 257700 -13.432489 -13.432489 -0.0091667325 0.020948108 -0.024302768 -0.024145538 -13.432489 0 257800 -13.432489 -13.432489 0.0017734111 0.0025293789 0.0024643547 0.00032649958 -13.432489 0 257900 -13.432489 -13.432489 2.1824636e-07 1.1011189e-06 2.7685558e-06 -3.2149357e-06 -13.432489 0 258000 -13.432489 -13.432489 -5.4011174e-07 -3.2983989e-07 -5.525769e-07 -7.3791843e-07 -13.432489 0 258081 -13.432489 -13.432489 5.5862855e-09 7.0832766e-09 6.8965519e-09 2.7790279e-09 -13.432489 0 Loop time of 8.77087 on 1 procs for 686 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 = -13.43170228 -13.432489342 -13.432489342 Force two-norm initial, final = 0.135017 4.51127e-11 Force max component initial, final = 0.132347 2.3034e-11 Final line search alpha, max atom move = 1 2.3034e-11 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2204 | 8.2204 | 8.2204 | 0.0 | 93.72 Neigh | 0.052081 | 0.052081 | 0.052081 | 0.0 | 0.59 Comm | 0.14429 | 0.14429 | 0.14429 | 0.0 | 1.65 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.01 Modify | 0.0033431 | 0.0033431 | 0.0033431 | 0.0 | 0.04 Other | | 0.3503 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 258081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258081 -13.425718 -13.425718 11.061457 -2.2649276 0.61242426 34.836876 -13.425718 0 258100 -13.426231 -13.426231 -0.67318181 -1.1982814 -1.1416612 0.32039717 -13.426231 0 258200 -13.426297 -13.426297 -0.090171463 -0.1077719 -0.091883823 -0.070858671 -13.426297 0 258300 -13.426297 -13.426297 0.13787876 0.16498867 0.20668092 0.041966686 -13.426297 0 258400 -13.426297 -13.426297 -0.0095419503 -0.039786429 0.10436302 -0.093202438 -13.426297 0 258500 -13.426297 -13.426297 0.0035417364 0.00026365961 -0.0053685029 0.015730053 -13.426297 0 258600 -13.426297 -13.426297 0.015083865 0.0083435383 0.013535891 0.023372166 -13.426297 0 258700 -13.426297 -13.426297 0.00010033979 8.7957181e-05 0.00013992219 7.3139991e-05 -13.426297 0 258787 -13.426297 -13.426297 1.3384439e-08 7.4726576e-08 -1.0916913e-07 7.4595872e-08 -13.426297 0 Loop time of 8.36132 on 1 procs for 706 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4257183518 -13.4262974787 -13.4262974787 Force two-norm initial, final = 0.1156 2.22725e-08 Force max component initial, final = 0.113278 5.07196e-09 Final line search alpha, max atom move = 0.5 2.53598e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8659 | 7.8659 | 7.8659 | 0.0 | 94.07 Neigh | 0.029114 | 0.029114 | 0.029114 | 0.0 | 0.35 Comm | 0.14239 | 0.14239 | 0.14239 | 0.0 | 1.70 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0031841 | 0.0031841 | 0.0031841 | 0.0 | 0.04 Other | | 0.3204 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 258787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258787 -13.420818 -13.420818 8.9809827 -2.3038396 0.53519812 28.71159 -13.420818 0 258800 -13.421137 -13.421137 0.23217965 0.56177185 0.58900964 -0.45424254 -13.421137 0 258900 -13.421212 -13.421212 -0.21659447 -0.41231859 -0.45718993 0.21972511 -13.421212 0 259000 -13.421214 -13.421214 -0.19466635 -0.19750978 -0.134335 -0.25215426 -13.421214 0 259100 -13.421215 -13.421215 0.015999001 0.069883726 0.17345804 -0.19534477 -13.421215 0 259200 -13.421216 -13.421216 0.0026147169 0.016553668 -0.0016226155 -0.0070869016 -13.421216 0 259300 -13.421216 -13.421216 0.0084578674 0.016062883 -0.0083337016 0.017644421 -13.421216 0 259400 -13.421216 -13.421216 -0.00053851523 -0.002580456 0.00020790147 0.0007570088 -13.421216 0 259500 -13.421216 -13.421216 0.00015167096 0.00010925846 0.00026748286 7.8271557e-05 -13.421216 0 259504 -13.421216 -13.421216 2.6592453e-07 1.3277854e-07 -5.9561026e-07 1.2606053e-06 -13.421216 0 Loop time of 7.14391 on 1 procs for 717 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4208184154 -13.4212163574 -13.4212163574 Force two-norm initial, final = 0.0953863 8.6039e-08 Force max component initial, final = 0.0934001 1.75433e-08 Final line search alpha, max atom move = 0.5 8.77164e-09 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7679 | 6.7679 | 6.7679 | 0.0 | 94.74 Neigh | 0.03962 | 0.03962 | 0.03962 | 0.0 | 0.55 Comm | 0.13768 | 0.13768 | 0.13768 | 0.0 | 1.93 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.01 Modify | 0.0029986 | 0.0029986 | 0.0029986 | 0.0 | 0.04 Other | | 0.1952 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 259504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259504 -13.416953 -13.416953 7.1455241 -1.7869261 0.46529333 22.758205 -13.416953 0 259600 -13.417205 -13.417205 0.28578406 0.19846388 0.45467452 0.20421378 -13.417205 0 259700 -13.417206 -13.417206 0.0021799693 -0.01134138 0.023271694 -0.0053904061 -13.417206 0 259800 -13.417206 -13.417206 0.0010769257 -0.0044664732 0.010661671 -0.0029644211 -13.417206 0 259900 -13.417206 -13.417206 -0.0061348533 -0.0051865386 -0.0044515819 -0.0087664394 -13.417206 0 260000 -13.417206 -13.417206 1.7370116e-05 0.0012159753 0.0016143067 -0.0027781717 -13.417206 0 260100 -13.417206 -13.417206 0.0026940298 0.0033082679 0.0031382382 0.0016355832 -13.417206 0 260200 -13.417206 -13.417206 0.00080514521 -4.8080725e-06 -0.00023002171 0.0026502654 -13.417206 0 260238 -13.417206 -13.417206 -1.6708542e-06 4.4368835e-05 -5.9046255e-05 9.6648577e-06 -13.417206 0 Loop time of 7.48271 on 1 procs for 734 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4169530212 -13.4172057314 -13.4172057314 Force two-norm initial, final = 0.0756011 4.9596e-07 Force max component initial, final = 0.0740597 1.92198e-07 Final line search alpha, max atom move = 0.5 9.6099e-08 Iterations, force evaluations = 734 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0646 | 7.0646 | 7.0646 | 0.0 | 94.41 Neigh | 0.020114 | 0.020114 | 0.020114 | 0.0 | 0.27 Comm | 0.11835 | 0.11835 | 0.11835 | 0.0 | 1.58 Output | 0.014729 | 0.014729 | 0.014729 | 0.0 | 0.20 Modify | 0.018924 | 0.018924 | 0.018924 | 0.0 | 0.25 Other | | 0.246 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 260238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260238 -13.41408 -13.41408 5.0793151 -1.6784799 0.22664154 16.689784 -13.41408 0 260300 -13.414216 -13.414216 -0.11039075 -0.062680507 -0.28971753 0.021225773 -13.414216 0 260400 -13.414219 -13.414219 -0.054251287 -0.10247901 0.022331877 -0.082606727 -13.414219 0 260500 -13.414219 -13.414219 -0.13566898 -0.199416 -0.0016469997 -0.20594393 -13.414219 0 260600 -13.41422 -13.41422 -0.021207982 -0.013289147 0.22702376 -0.27735856 -13.41422 0 260700 -13.41422 -13.41422 -0.0048947082 -0.0086574025 -0.010788273 0.0047615512 -13.41422 0 260800 -13.41422 -13.41422 0.0030186719 0.0035410347 0.0025462745 0.0029687064 -13.41422 0 260900 -13.41422 -13.41422 -0.00043335591 -5.4480185e-07 -0.00062713459 -0.00067238833 -13.41422 0 260944 -13.41422 -13.41422 -3.3477203e-08 -2.1668748e-07 6.0355599e-07 -4.8730012e-07 -13.41422 0 Loop time of 8.96786 on 1 procs for 706 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.414080275 -13.4142203487 -13.4142203487 Force two-norm initial, final = 0.0555634 1.27057e-07 Force max component initial, final = 0.0543275 2.74626e-08 Final line search alpha, max atom move = 0.5 1.37313e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5267 | 8.5267 | 8.5267 | 0.0 | 95.08 Neigh | 0.0084476 | 0.0084476 | 0.0084476 | 0.0 | 0.09 Comm | 0.13182 | 0.13182 | 0.13182 | 0.0 | 1.47 Output | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.01 Modify | 0.0033736 | 0.0033736 | 0.0033736 | 0.0 | 0.04 Other | | 0.2965 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 260944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260944 -13.412168 -13.412168 3.4087932 -1.0398375 0.12928572 11.136931 -13.412168 0 261000 -13.41223 -13.41223 -0.028755305 -0.38107436 0.11567429 0.17913415 -13.41223 0 261100 -13.412231 -13.412231 0.0071223289 0.038217534 0.0022411031 -0.01909165 -13.412231 0 261200 -13.412231 -13.412231 0.0030339163 -0.0040357266 0.0076350051 0.0055024703 -13.412231 0 261300 -13.412231 -13.412231 0.00034894124 0.00034640492 0.0003159649 0.0003844539 -13.412231 0 261400 -13.412231 -13.412231 -5.3056866e-05 -5.7354148e-05 -3.1733437e-05 -7.0083014e-05 -13.412231 0 261500 -13.412231 -13.412231 5.1025323e-07 -1.3330741e-06 1.1392538e-06 1.72458e-06 -13.412231 0 261600 -13.412231 -13.412231 3.2401552e-07 2.8011318e-07 5.586642e-07 1.3326919e-07 -13.412231 0 261700 -13.412231 -13.412231 -4.5632573e-09 -9.2027046e-09 -8.7553235e-09 4.2682563e-09 -13.412231 0 261800 -13.412231 -13.412231 -7.2604388e-12 2.8075261e-09 3.4054928e-09 -6.2348002e-09 -13.412231 0 261809 -13.412231 -13.412231 -4.9092275e-09 -8.828353e-09 -8.1892208e-09 2.2898914e-09 -13.412231 0 Loop time of 10.787 on 1 procs for 865 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 = -13.4121682072 -13.4122311884 -13.4122311884 Force two-norm initial, final = 0.0370501 4.0644e-11 Force max component initial, final = 0.0362601 2.87482e-11 Final line search alpha, max atom move = 1 2.87482e-11 Iterations, force evaluations = 865 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.234 | 10.234 | 10.234 | 0.0 | 94.87 Neigh | 0.02385 | 0.02385 | 0.02385 | 0.0 | 0.22 Comm | 0.16423 | 0.16423 | 0.16423 | 0.0 | 1.52 Output | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.01 Modify | 0.0043733 | 0.0043733 | 0.0043733 | 0.0 | 0.04 Other | | 0.3602 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 261809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261809 -13.411192 -13.411192 1.8474764 -0.55289947 0.18395564 5.9113731 -13.411192 0 261900 -13.411209 -13.411209 0.006860608 0.029932535 0.0040558678 -0.013406579 -13.411209 0 262000 -13.41121 -13.41121 -0.026136343 -0.0050879994 0.00060677405 -0.073927805 -13.41121 0 262100 -13.41121 -13.41121 -0.013579211 -0.020873422 0.0010911179 -0.020955331 -13.41121 0 262200 -13.41121 -13.41121 0.00040778954 0.0017108237 0.00017168918 -0.00065914426 -13.41121 0 262300 -13.41121 -13.41121 0.0013372536 0.0012226957 0.0015615895 0.0012274755 -13.41121 0 262400 -13.41121 -13.41121 3.1379352e-05 -0.00015111664 0.00011158401 0.00013367069 -13.41121 0 262500 -13.41121 -13.41121 -4.8014037e-06 -9.108732e-06 -2.8321098e-06 -2.4633693e-06 -13.41121 0 262515 -13.41121 -13.41121 -2.8985388e-09 -1.8132527e-08 1.5815262e-09 7.8553845e-09 -13.41121 0 Loop time of 8.06842 on 1 procs for 706 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4111921424 -13.4112095263 -13.4112095263 Force two-norm initial, final = 0.0196545 1.84313e-09 Force max component initial, final = 0.0192493 3.45098e-10 Final line search alpha, max atom move = 0.5 1.72549e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6558 | 7.6558 | 7.6558 | 0.0 | 94.89 Neigh | 0.0056996 | 0.0056996 | 0.0056996 | 0.0 | 0.07 Comm | 0.11182 | 0.11182 | 0.11182 | 0.0 | 1.39 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.01 Modify | 0.019302 | 0.019302 | 0.019302 | 0.0 | 0.24 Other | | 0.2754 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 262515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262515 -13.411133 -13.411133 0.20903757 -0.048139947 0.16666293 0.50858974 -13.411133 0 262600 -13.411133 -13.411133 0.00080661538 -0.0026753216 -0.003108014 0.0082031817 -13.411133 0 262700 -13.411133 -13.411133 -0.0045191611 -0.0040894688 -0.00020578489 -0.0092622296 -13.411133 0 262800 -13.411133 -13.411133 0.00025877703 0.00030233481 0.00020025297 0.00027374332 -13.411133 0 262870 -13.411133 -13.411133 -5.044291e-08 -5.3826492e-06 4.4611333e-06 7.7018715e-07 -13.411133 0 Loop time of 4.24208 on 1 procs for 355 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4111327424 -13.4111328677 -13.4111328677 Force two-norm initial, final = 0.00177336 2.94256e-07 Force max component initial, final = 0.00165626 6.93692e-08 Final line search alpha, max atom move = 0.5 3.46846e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0223 | 4.0223 | 4.0223 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054537 | 0.054537 | 0.054537 | 0.0 | 1.29 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.01386 | 0.01386 | 0.01386 | 0.0 | 0.33 Other | | 0.1512 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262870 -13.411988 -13.411988 -1.5243316 0.40314861 -0.12662452 -4.849519 -13.411988 0 262900 -13.411998 -13.411998 -0.076340437 -0.019115859 0.019452059 -0.22935751 -13.411998 0 263000 -13.411999 -13.411999 0.015914608 0.091880768 -0.03020907 -0.013927873 -13.411999 0 263100 -13.411999 -13.411999 0.056488369 0.0082967644 0.0231375 0.13803084 -13.411999 0 263200 -13.411999 -13.411999 -0.036959989 -0.050840618 -0.015814182 -0.044225166 -13.411999 0 263300 -13.412 -13.412 0.00043335137 0.0014810582 -0.00040373118 0.00022272708 -13.412 0 263400 -13.412 -13.412 -3.9848343e-05 0.00021464037 -0.00015227161 -0.00018191378 -13.412 0 263500 -13.412 -13.412 7.0613727e-05 -0.00019572789 1.9393986e-05 0.00038817509 -13.412 0 263600 -13.412 -13.412 2.1915988e-05 9.9713846e-05 -1.1660121e-05 -2.2305761e-05 -13.412 0 263700 -13.412 -13.412 7.3907824e-07 9.4747034e-06 -1.675772e-05 9.5002512e-06 -13.412 0 263800 -13.412 -13.412 -3.0796573e-06 4.9044698e-06 -6.6311145e-06 -7.5123272e-06 -13.412 0 263900 -13.412 -13.412 1.4714285e-05 2.0496833e-05 1.4988774e-06 2.2147145e-05 -13.412 0 263928 -13.412 -13.412 -4.3032096e-08 -5.4847185e-08 -3.0182034e-08 -4.406707e-08 -13.412 0 Loop time of 12.7801 on 1 procs for 1058 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4119875738 -13.4119995138 -13.4119995138 Force two-norm initial, final = 0.0161043 7.95413e-09 Force max component initial, final = 0.015793 1.7986e-09 Final line search alpha, max atom move = 0.5 8.99301e-10 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.063 | 12.063 | 12.063 | 0.0 | 94.39 Neigh | 0.0045481 | 0.0045481 | 0.0045481 | 0.0 | 0.04 Comm | 0.2181 | 0.2181 | 0.2181 | 0.0 | 1.71 Output | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.01 Modify | 0.02085 | 0.02085 | 0.02085 | 0.0 | 0.16 Other | | 0.4731 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 263928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263928 -13.413771 -13.413771 -2.985167 0.86954741 -0.13531153 -9.6897369 -13.413771 0 264000 -13.413822 -13.413822 -0.12378947 -0.057521448 -0.19153068 -0.12231628 -13.413822 0 264100 -13.413822 -13.413822 0.013912599 0.0025698314 0.030549079 0.0086188868 -13.413822 0 264200 -13.413822 -13.413822 0.013680017 -0.0094083704 0.028776181 0.021672241 -13.413822 0 264283 -13.413822 -13.413822 0.00016119799 0.00014271169 0.00015432508 0.0001865572 -13.413822 0 Loop time of 5.07688 on 1 procs for 355 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4137713064 -13.4138222297 -13.4138222297 Force two-norm initial, final = 0.0322223 1.99888e-06 Force max component initial, final = 0.0315535 6.07501e-07 Final line search alpha, max atom move = 1 6.07501e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8271 | 4.8271 | 4.8271 | 0.0 | 95.08 Neigh | 0.012304 | 0.012304 | 0.012304 | 0.0 | 0.24 Comm | 0.088896 | 0.088896 | 0.088896 | 0.0 | 1.75 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.016857 | 0.016857 | 0.016857 | 0.0 | 0.33 Other | | 0.1315 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 264283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264283 -13.416503 -13.416503 -4.5309225 1.2725666 -0.20720343 -14.658131 -13.416503 0 264300 -13.416601 -13.416601 -0.11200752 -0.58817781 0.57960782 -0.32745256 -13.416601 0 264400 -13.416621 -13.416621 -0.17382771 -0.073347328 -0.27598134 -0.17215448 -13.416621 0 264500 -13.416621 -13.416621 0.01201779 0.068039386 -0.075961974 0.043975959 -13.416621 0 264600 -13.416621 -13.416621 0.032274206 0.060303407 0.015389001 0.02113021 -13.416621 0 264700 -13.416621 -13.416621 0.0030251821 -0.001148787 0.0096002114 0.00062412202 -13.416621 0 264800 -13.416621 -13.416621 0.00030908868 0.00011609438 -0.0013309072 0.0021420789 -13.416621 0 264900 -13.416621 -13.416621 0.00084371671 0.0033759372 -0.0010715016 0.00022671454 -13.416621 0 265000 -13.416621 -13.416621 -0.0021828202 -0.0024954772 -0.0019607334 -0.0020922502 -13.416621 0 265100 -13.416621 -13.416621 0.00054980851 -9.8704291e-06 0.0001286275 0.0015306685 -13.416621 0 265200 -13.416621 -13.416621 4.5436317e-06 4.9122873e-06 6.8754366e-06 1.8431712e-06 -13.416621 0 265300 -13.416621 -13.416621 -3.7915766e-08 -3.0970876e-08 -1.7633475e-08 -6.5142946e-08 -13.416621 0 265400 -13.416621 -13.416621 -3.6683466e-08 -1.5722092e-08 -4.5039995e-08 -4.9288311e-08 -13.416621 0 265500 -13.416621 -13.416621 -1.3145318e-08 7.0114781e-09 3.6981166e-09 -5.0145547e-08 -13.416621 0 265522 -13.416621 -13.416621 1.5279452e-08 1.3857617e-08 3.3238786e-09 2.865686e-08 -13.416621 0 Loop time of 15.7014 on 1 procs for 1239 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 = -13.4165028369 -13.4166212605 -13.4166212605 Force two-norm initial, final = 0.0487256 1.04385e-10 Force max component initial, final = 0.0477261 9.3305e-11 Final line search alpha, max atom move = 1 9.3305e-11 Iterations, force evaluations = 1239 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.003 | 15.003 | 15.003 | 0.0 | 95.55 Neigh | 0.017468 | 0.017468 | 0.017468 | 0.0 | 0.11 Comm | 0.24469 | 0.24469 | 0.24469 | 0.0 | 1.56 Output | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.00 Modify | 0.0043175 | 0.0043175 | 0.0043175 | 0.0 | 0.03 Other | | 0.4309 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 265522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265522 -13.420226 -13.420226 -6.0395542 1.5990681 -0.35544145 -19.362289 -13.420226 0 265600 -13.420435 -13.420435 -0.062390499 0.62652888 -0.40000296 -0.41369741 -13.420435 0 265700 -13.420438 -13.420438 -0.009939319 -0.0011284154 0.054278342 -0.082967884 -13.420438 0 265800 -13.420439 -13.420439 -0.10263327 -0.10862018 0.029057977 -0.2283376 -13.420439 0 265900 -13.420439 -13.420439 0.048215868 -0.018316316 0.0056626199 0.1573013 -13.420439 0 266000 -13.420439 -13.420439 0.00024438782 4.3368133e-05 0.00047746121 0.00021233411 -13.420439 0 266100 -13.420439 -13.420439 2.672906e-05 5.733813e-05 -5.6611908e-05 7.9460958e-05 -13.420439 0 266200 -13.420439 -13.420439 5.3685048e-07 4.7742265e-07 9.1512175e-07 2.1800703e-07 -13.420439 0 266233 -13.420439 -13.420439 1.5396797e-10 1.4145841e-08 6.1301976e-09 -1.9814134e-08 -13.420439 0 Loop time of 9.22944 on 1 procs for 711 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4202256402 -13.4204387434 -13.4204387434 Force two-norm initial, final = 0.064358 4.06761e-10 Force max component initial, final = 0.0630297 9.09447e-11 Final line search alpha, max atom move = 0.5 4.54723e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7607 | 8.7607 | 8.7607 | 0.0 | 94.92 Neigh | 0.084061 | 0.084061 | 0.084061 | 0.0 | 0.91 Comm | 0.063928 | 0.063928 | 0.063928 | 0.0 | 0.69 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.01 Modify | 0.014405 | 0.014405 | 0.014405 | 0.0 | 0.16 Other | | 0.3058 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 266233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266233 -13.42498 -13.42498 -7.6466257 1.7801595 -0.46647161 -24.253565 -13.42498 0 266300 -13.425304 -13.425304 -0.16605547 -0.51607276 0.10360587 -0.085699516 -13.425304 0 266400 -13.425309 -13.425309 -0.21924224 -0.23522455 -0.24208592 -0.18041626 -13.425309 0 266500 -13.425311 -13.425311 -0.19600397 -0.17697181 -0.19103394 -0.22000617 -13.425311 0 266600 -13.425317 -13.425317 -1.0934102 -0.37171746 -1.2906077 -1.6179055 -13.425317 0 266700 -13.425318 -13.425318 -0.00024383457 0.0001736392 -0.00047932602 -0.0004258169 -13.425318 0 266800 -13.425318 -13.425318 7.4268023e-05 9.6529737e-05 3.9618898e-05 8.6655436e-05 -13.425318 0 266900 -13.425318 -13.425318 -1.1786611e-06 -7.5263559e-06 -1.9319448e-06 5.9223174e-06 -13.425318 0 266944 -13.425318 -13.425318 -2.740352e-09 -1.1426558e-08 2.7095437e-07 -2.6774887e-07 -13.425318 0 Loop time of 8.59317 on 1 procs for 711 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.424980169 -13.4253183869 -13.4253183869 Force two-norm initial, final = 0.0805385 5.30182e-09 Force max component initial, final = 0.0789306 1.0524e-09 Final line search alpha, max atom move = 0.5 5.26199e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1859 | 8.1859 | 8.1859 | 0.0 | 95.26 Neigh | 0.081502 | 0.081502 | 0.081502 | 0.0 | 0.95 Comm | 0.099968 | 0.099968 | 0.099968 | 0.0 | 1.16 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.01 Modify | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 0.02 Other | | 0.2233 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 26 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 : 266944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266944 -13.430812 -13.430812 -9.2420817 1.7941447 -0.62925508 -28.891135 -13.430812 0 267000 -13.431273 -13.431273 0.13836414 -0.23343168 1.0467885 -0.39826444 -13.431273 0 267100 -13.431302 -13.431302 0.0067439967 -0.078861001 0.10514822 -0.006055232 -13.431302 0 267200 -13.431302 -13.431302 0.056444671 0.12524562 -0.069849611 0.11393801 -13.431302 0 267300 -13.431302 -13.431302 -0.0014242155 0.011865306 0.0055324454 -0.021670398 -13.431302 0 267400 -13.431302 -13.431302 -0.0086363495 -0.0099015616 -0.008926509 -0.0070809778 -13.431302 0 267500 -13.431302 -13.431302 0.001648659 2.0897063e-05 -0.0014201715 0.0063452513 -13.431302 0 267600 -13.431302 -13.431302 9.5720364e-05 8.9074241e-05 0.00016603252 3.2054331e-05 -13.431302 0 267655 -13.431302 -13.431302 -3.4007559e-08 1.2713677e-08 2.600666e-07 -3.7480295e-07 -13.431302 0 Loop time of 8.43271 on 1 procs for 711 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4308124049 -13.4313024501 -13.4313024501 Force two-norm initial, final = 0.0958638 8.32187e-09 Force max component initial, final = 0.0939908 2.01309e-09 Final line search alpha, max atom move = 0.5 1.00655e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0405 | 8.0405 | 8.0405 | 0.0 | 95.35 Neigh | 0.061561 | 0.061561 | 0.061561 | 0.0 | 0.73 Comm | 0.10793 | 0.10793 | 0.10793 | 0.0 | 1.28 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0024848 | 0.0024848 | 0.0024848 | 0.0 | 0.03 Other | | 0.2199 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 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 : 267655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267655 -13.437753 -13.437753 -10.692538 1.6858537 -0.58734228 -33.176126 -13.437753 0 267700 -13.438387 -13.438387 0.51585409 1.2185621 -1.5670997 1.8960999 -13.438387 0 267800 -13.438412 -13.438412 -0.12646121 -0.43006322 0.16084655 -0.11016697 -13.438412 0 267900 -13.438414 -13.438414 0.24381265 0.58237256 0.15176743 -0.0027020425 -13.438414 0 268000 -13.438414 -13.438414 -0.045397997 -0.074605407 -0.12132197 0.059733384 -13.438414 0 268100 -13.438415 -13.438415 0.00071300703 -0.0052105058 0.0063469399 0.001002587 -13.438415 0 268200 -13.438415 -13.438415 -6.8071929e-05 -0.0028320814 -7.8503583e-05 0.0027063692 -13.438415 0 268300 -13.438415 -13.438415 0.00079564349 0.0013659376 -0.00024399729 0.0012649902 -13.438415 0 268400 -13.438415 -13.438415 0.00013954491 -0.00086056702 0.0010157192 0.00026348259 -13.438415 0 268500 -13.438415 -13.438415 2.1453606e-05 5.7338389e-05 -2.4820583e-05 3.184301e-05 -13.438415 0 268523 -13.438415 -13.438415 -3.6272805e-05 -4.5408037e-05 -1.0198551e-06 -6.2390524e-05 -13.438415 0 Loop time of 9.97681 on 1 procs for 868 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 = -13.4377526074 -13.4384148994 -13.4384148994 Force two-norm initial, final = 0.110005 2.52677e-07 Force max component initial, final = 0.107887 2.02892e-07 Final line search alpha, max atom move = 1 2.02892e-07 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4593 | 9.4593 | 9.4593 | 0.0 | 94.81 Neigh | 0.079653 | 0.079653 | 0.079653 | 0.0 | 0.80 Comm | 0.13935 | 0.13935 | 0.13935 | 0.0 | 1.40 Output | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.01 Modify | 0.018656 | 0.018656 | 0.018656 | 0.0 | 0.19 Other | | 0.2793 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 268523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268523 -13.445787 -13.445787 -12.038008 1.3754489 -0.47423929 -37.015234 -13.445787 0 268600 -13.446611 -13.446611 0.023266015 -0.097655246 0.55964212 -0.39218883 -13.446611 0 268700 -13.44663 -13.44663 0.1169784 -0.083705504 0.21063957 0.22400114 -13.44663 0 268800 -13.446631 -13.446631 0.01143637 -0.0051415429 -0.011741678 0.051192332 -13.446631 0 268900 -13.446632 -13.446632 -0.057784856 -0.017203001 -0.093079978 -0.06307159 -13.446632 0 269000 -13.446632 -13.446632 -0.0048232747 -0.0045799031 -0.0052735666 -0.0046163544 -13.446632 0 269100 -13.446632 -13.446632 -0.0023266074 -0.00093701498 -0.003620632 -0.0024221751 -13.446632 0 269200 -13.446632 -13.446632 -0.00038409999 -0.00062974151 -0.00032287616 -0.0001996823 -13.446632 0 269264 -13.446632 -13.446632 -4.9962071e-05 -6.3032815e-05 -4.389415e-05 -4.2959248e-05 -13.446632 0 Loop time of 8.14945 on 1 procs for 741 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4457873985 -13.4466315563 -13.4466315563 Force two-norm initial, final = 0.12265 3.70527e-07 Force max component initial, final = 0.120314 2.04758e-07 Final line search alpha, max atom move = 0.5 1.02379e-07 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6185 | 7.6185 | 7.6185 | 0.0 | 93.49 Neigh | 0.10088 | 0.10088 | 0.10088 | 0.0 | 1.24 Comm | 0.14509 | 0.14509 | 0.14509 | 0.0 | 1.78 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0028794 | 0.0028794 | 0.0028794 | 0.0 | 0.04 Other | | 0.2817 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 269264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269264 -13.45482 -13.45482 -13.301404 0.69349214 -0.23308289 -40.36462 -13.45482 0 269300 -13.455762 -13.455762 -0.3116685 0.0033965513 -0.15480741 -0.78359464 -13.455762 0 269400 -13.455833 -13.455833 0.12179722 0.16201246 0.11216637 0.091212829 -13.455833 0 269500 -13.455834 -13.455834 -0.17262396 0.00098869857 -0.46683741 -0.052023156 -13.455834 0 269600 -13.455834 -13.455834 0.00063776717 -7.8402927e-05 0.00027223385 0.0017194706 -13.455834 0 269620 -13.455834 -13.455834 -0.00017193476 -0.0014537579 -0.001858057 0.0027960106 -13.455834 0 Loop time of 4.74536 on 1 procs for 356 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4548201747 -13.4558344794 -13.4558344794 Force two-norm initial, final = 0.133626 1.21462e-05 Force max component initial, final = 0.131133 9.08381e-06 Final line search alpha, max atom move = 1 9.08381e-06 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4848 | 4.4848 | 4.4848 | 0.0 | 94.51 Neigh | 0.062705 | 0.062705 | 0.062705 | 0.0 | 1.32 Comm | 0.075064 | 0.075064 | 0.075064 | 0.0 | 1.58 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.03 Other | | 0.1211 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 269620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269620 -13.464592 -13.464592 -14.032921 -0.30660753 -0.059134004 -41.733022 -13.464592 0 269700 -13.465679 -13.465679 0.29419178 0.4698637 0.12091038 0.29180127 -13.465679 0 269800 -13.46571 -13.46571 -0.027915705 -0.1161681 0.020442675 0.011978309 -13.46571 0 269900 -13.465711 -13.465711 -0.00051606928 -0.10770984 0.063522942 0.042638694 -13.465711 0 270000 -13.465711 -13.465711 -0.0068472942 0.13031687 0.031230307 -0.18208906 -13.465711 0 270100 -13.465711 -13.465711 -0.002649965 0.0039665699 -0.012683099 0.00076663442 -13.465711 0 270200 -13.465711 -13.465711 5.6135484e-05 0.00027122584 3.9661315e-05 -0.0001424807 -13.465711 0 270300 -13.465711 -13.465711 2.0820257e-06 -5.1918355e-05 2.1557197e-05 3.6607235e-05 -13.465711 0 270326 -13.465711 -13.465711 7.3731039e-09 3.1223076e-08 -8.527285e-08 7.6169086e-08 -13.465711 0 Loop time of 7.84323 on 1 procs for 706 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4645924211 -13.4657112306 -13.4657112306 Force two-norm initial, final = 0.138164 3.28668e-08 Force max component initial, final = 0.135502 7.30465e-09 Final line search alpha, max atom move = 0.5 3.65232e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4143 | 7.4143 | 7.4143 | 0.0 | 94.53 Neigh | 0.072562 | 0.072562 | 0.072562 | 0.0 | 0.93 Comm | 0.11523 | 0.11523 | 0.11523 | 0.0 | 1.47 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0026555 | 0.0026555 | 0.0026555 | 0.0 | 0.03 Other | | 0.2381 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 270326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270326 -13.474564 -13.474564 -13.905291 -1.6585508 0.75533569 -40.812657 -13.474564 0 270400 -13.475642 -13.475642 -0.26892 0.57536679 -0.19115151 -1.1909753 -13.475642 0 270500 -13.475654 -13.475654 -0.15755636 -0.11773164 -0.14108922 -0.21384823 -13.475654 0 270600 -13.475654 -13.475654 -0.17778406 -0.21550249 -0.31097827 -0.0068714049 -13.475654 0 270700 -13.475654 -13.475654 -0.02381784 0.092600523 -0.094257553 -0.06979649 -13.475654 0 270800 -13.475654 -13.475654 -0.0057805688 0.036655419 -0.025537691 -0.028459434 -13.475654 0 270900 -13.475655 -13.475655 0.0015731977 0.0068670193 0.0042417998 -0.0063892259 -13.475655 0 271000 -13.475655 -13.475655 0.0008744254 0.0010202419 0.0023396599 -0.0007366256 -13.475655 0 271032 -13.475655 -13.475655 -5.2671588e-07 1.4392393e-06 -4.5217221e-07 -2.5672148e-06 -13.475655 0 Loop time of 8.05598 on 1 procs for 706 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4745642542 -13.4756545084 -13.4756545084 Force two-norm initial, final = 0.135266 4.34148e-07 Force max component initial, final = 0.132437 8.60226e-08 Final line search alpha, max atom move = 0.5 4.30113e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5007 | 7.5007 | 7.5007 | 0.0 | 93.11 Neigh | 0.12293 | 0.12293 | 0.12293 | 0.0 | 1.53 Comm | 0.1964 | 0.1964 | 0.1964 | 0.0 | 2.44 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.01 Modify | 0.0023863 | 0.0023863 | 0.0023863 | 0.0 | 0.03 Other | | 0.2331 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 43 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 : 271032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271032 -13.48381 -13.48381 -12.574668 -3.3091642 1.961437 -36.376277 -13.48381 0 271100 -13.484659 -13.484659 0.46657333 1.2236723 -1.2789866 1.4550342 -13.484659 0 271200 -13.484691 -13.484691 0.021809142 0.13019217 -0.11195247 0.04718772 -13.484691 0 271300 -13.484691 -13.484691 -0.010984669 -0.020241777 -0.018514412 0.0058021817 -13.484691 0 271400 -13.484691 -13.484691 -0.0020257833 -0.0016635884 0.00045610376 -0.0048698654 -13.484691 0 271500 -13.484691 -13.484691 -0.00085856061 -0.0010802101 -0.0019165069 0.00042103514 -13.484691 0 271600 -13.484691 -13.484691 0.00018769218 0.00018441907 2.7765699e-05 0.00035089178 -13.484691 0 271700 -13.484691 -13.484691 1.6794224e-05 2.1972053e-05 5.1939761e-05 -2.3529142e-05 -13.484691 0 271738 -13.484691 -13.484691 -4.2818999e-09 8.9349662e-09 -1.7035325e-08 -4.745341e-09 -13.484691 0 Loop time of 7.52651 on 1 procs for 706 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4838101269 -13.4846911469 -13.4846911469 Force two-norm initial, final = 0.121122 6.61744e-09 Force max component initial, final = 0.117977 1.57054e-09 Final line search alpha, max atom move = 0.5 7.85271e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.169 | 7.169 | 7.169 | 0.0 | 95.25 Neigh | 0.056432 | 0.056432 | 0.056432 | 0.0 | 0.75 Comm | 0.12486 | 0.12486 | 0.12486 | 0.0 | 1.66 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.01 Modify | 0.0025754 | 0.0025754 | 0.0025754 | 0.0 | 0.03 Other | | 0.1732 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 Neighbor list builds = 48 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 : 271738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271738 -13.491088 -13.491088 -9.947011 -5.3043596 3.5096286 -28.046302 -13.491088 0 271800 -13.491563 -13.491563 0.5832143 0.76794711 0.61605398 0.3656418 -13.491563 0 271900 -13.491583 -13.491583 -1.3442069 -3.038235 -0.78148559 -0.21290009 -13.491583 0 272000 -13.491588 -13.491588 0.198116 -0.056494523 0.13378449 0.51705803 -13.491588 0 272100 -13.491597 -13.491597 -0.10813467 -0.12464099 -0.017922127 -0.18184088 -13.491597 0 272200 -13.491597 -13.491597 -0.0097439361 -0.0020541286 0.0058835752 -0.033061255 -13.491597 0 272300 -13.491597 -13.491597 -3.0905456e-05 -3.6340353e-05 -9.998397e-05 4.3607956e-05 -13.491597 0 272400 -13.491597 -13.491597 -2.275424e-06 -5.8456346e-06 -1.0232343e-06 4.2596945e-08 -13.491597 0 272444 -13.491597 -13.491597 1.1900481e-09 1.8563733e-08 5.3290874e-08 -6.8284463e-08 -13.491597 0 Loop time of 8.9179 on 1 procs for 706 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4910883084 -13.4915971185 -13.4915971185 Force two-norm initial, final = 0.0951219 3.52994e-09 Force max component initial, final = 0.0909178 7.30216e-10 Final line search alpha, max atom move = 0.5 3.65108e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4107 | 8.4107 | 8.4107 | 0.0 | 94.31 Neigh | 0.058173 | 0.058173 | 0.058173 | 0.0 | 0.65 Comm | 0.17844 | 0.17844 | 0.17844 | 0.0 | 2.00 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.01 Modify | 0.002665 | 0.002665 | 0.002665 | 0.0 | 0.03 Other | | 0.2675 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272444 -13.495128 -13.495128 -5.4731196 -6.7985206 5.3178026 -14.938641 -13.495128 0 272500 -13.495266 -13.495266 0.34121771 0.33837971 -0.067046094 0.75231951 -13.495266 0 272600 -13.495271 -13.495271 0.192832 0.024961959 0.18516071 0.36837332 -13.495271 0 272700 -13.495272 -13.495272 0.15428305 0.15490453 0.23435136 0.073593261 -13.495272 0 272800 -13.495272 -13.495272 -0.0024108681 0.010361049 0.011594681 -0.029188334 -13.495272 0 272900 -13.495272 -13.495272 0.055275845 -0.015218517 0.10934977 0.071696286 -13.495272 0 273000 -13.495272 -13.495272 -0.0050928453 -0.00040769176 -0.010769961 -0.0041008831 -13.495272 0 273100 -13.495272 -13.495272 -0.00030593805 0.0001745398 -0.00019926733 -0.00089308663 -13.495272 0 273200 -13.495272 -13.495272 0.00016540534 0.0010754355 -0.00064883897 6.9619451e-05 -13.495272 0 273300 -13.495272 -13.495272 -0.00025327418 -0.00035004067 0.00018670197 -0.00059648385 -13.495272 0 273400 -13.495272 -13.495272 0.00038269596 0.00035447556 0.00032744132 0.00046617099 -13.495272 0 273500 -13.495272 -13.495272 -6.6426374e-08 7.9004595e-07 -2.5850818e-06 1.5957568e-06 -13.495272 0 273501 -13.495272 -13.495272 -6.6426374e-08 7.9004595e-07 -2.5850818e-06 1.5957568e-06 -13.495272 0 Loop time of 12.3444 on 1 procs for 1057 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4951280335 -13.4952719066 -13.4952719066 Force two-norm initial, final = 0.0568408 1.64602e-07 Force max component initial, final = 0.0484098 3.15629e-08 Final line search alpha, max atom move = 0.5 1.57815e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.85 | 11.85 | 11.85 | 0.0 | 96.00 Neigh | 0.017503 | 0.017503 | 0.017503 | 0.0 | 0.14 Comm | 0.17335 | 0.17335 | 0.17335 | 0.0 | 1.40 Output | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.00 Modify | 0.0039477 | 0.0039477 | 0.0039477 | 0.0 | 0.03 Other | | 0.2988 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 17 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 : 273501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273501 -13.495343 -13.495343 -0.40790087 -8.1056325 7.1205358 -0.23860589 -13.495343 0 273600 -13.495347 -13.495347 -0.00015410113 -0.00062855091 -0.00066940215 0.00083564966 -13.495347 0 273700 -13.495347 -13.495347 1.0983932e-05 -8.3916215e-06 4.1454089e-05 -1.1067155e-07 -13.495347 0 273800 -13.495347 -13.495347 -1.5338913e-07 -9.523808e-08 -1.9073186e-07 -1.7419745e-07 -13.495347 0 273856 -13.495347 -13.495347 9.2452894e-12 1.1305352e-10 -8.8201672e-11 2.8840235e-12 -13.495347 0 Loop time of 4.13579 on 1 procs for 355 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4953431115 -13.4953474751 -13.4953474751 Force two-norm initial, final = 0.0349651 6.55015e-12 Force max component initial, final = 0.0262622 1.31721e-12 Final line search alpha, max atom move = 0.5 6.58606e-13 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.952 | 3.952 | 3.952 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040045 | 0.040045 | 0.040045 | 0.0 | 0.97 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.03 Other | | 0.1423 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273856 -13.492305 -13.492305 4.6049282 -8.0077609 8.334237 13.488309 -13.492305 0 273900 -13.492408 -13.492408 -0.038573441 -0.08345244 -0.011917573 -0.02035031 -13.492408 0 274000 -13.492412 -13.492412 -0.016412391 -0.025177818 -0.020158657 -0.0039006965 -13.492412 0 274100 -13.492412 -13.492412 -0.011052302 -0.016882319 0.043752695 -0.060027281 -13.492412 0 274200 -13.492412 -13.492412 0.0083426596 0.014484928 0.015009979 -0.0044669278 -13.492412 0 274300 -13.492412 -13.492412 0.00048693552 0.00012724107 -0.0019531919 0.0032867574 -13.492412 0 274400 -13.492412 -13.492412 7.4726263e-05 0.00018476057 4.5212412e-05 -5.7941921e-06 -13.492412 0 274500 -13.492412 -13.492412 -1.4108874e-06 8.563497e-08 -1.4018005e-06 -2.9164967e-06 -13.492412 0 274600 -13.492412 -13.492412 5.923843e-08 9.1881602e-08 7.1179372e-08 1.4654316e-08 -13.492412 0 274621 -13.492412 -13.492412 1.8815838e-08 3.080972e-08 2.9698909e-08 -4.0611142e-09 -13.492412 0 Loop time of 8.22249 on 1 procs for 765 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 = -13.4923050293 -13.4924123251 -13.4924123251 Force two-norm initial, final = 0.0582631 1.44586e-10 Force max component initial, final = 0.0437015 9.98578e-11 Final line search alpha, max atom move = 1 9.98578e-11 Iterations, force evaluations = 765 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8353 | 7.8353 | 7.8353 | 0.0 | 95.29 Neigh | 0.0071921 | 0.0071921 | 0.0071921 | 0.0 | 0.09 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 1.37 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0029702 | 0.0029702 | 0.0029702 | 0.0 | 0.04 Other | | 0.2637 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 274621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274621 -13.487402 -13.487402 7.7930393 1.7262714 0.13213252 21.520714 -13.487402 0 274700 -13.48766 -13.48766 -0.19977892 0.041550066 -0.74870057 0.10781376 -13.48766 0 274800 -13.487661 -13.487661 0.018955976 0.026634551 0.086207366 -0.055973988 -13.487661 0 274900 -13.487661 -13.487661 0.089528202 0.05848945 0.040101893 0.16999326 -13.487661 0 275000 -13.487661 -13.487661 -0.0044803266 -0.01953486 0.010432862 -0.0043389821 -13.487661 0 275100 -13.487661 -13.487661 -0.0019554735 0.009459871 -0.008739903 -0.0065863886 -13.487661 0 275200 -13.487661 -13.487661 -0.0011308342 -0.014014682 0.0079255141 0.0026966651 -13.487661 0 275300 -13.487661 -13.487661 -0.0021889937 -0.00011635278 0.021625447 -0.028076076 -13.487661 0 275376 -13.487661 -13.487661 -2.6964641e-07 -2.6678805e-05 -1.8774709e-05 4.4644575e-05 -13.487661 0 Loop time of 7.61447 on 1 procs for 755 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4874024531 -13.4876612103 -13.4876612103 Force two-norm initial, final = 0.0714859 5.57288e-07 Force max component initial, final = 0.0697361 1.44659e-07 Final line search alpha, max atom move = 0.5 7.23296e-08 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2859 | 7.2859 | 7.2859 | 0.0 | 95.69 Neigh | 0.036814 | 0.036814 | 0.036814 | 0.0 | 0.48 Comm | 0.089282 | 0.089282 | 0.089282 | 0.0 | 1.17 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0027699 | 0.0027699 | 0.0027699 | 0.0 | 0.04 Other | | 0.1994 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 275376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275376 -13.481859 -13.481859 8.6729149 -6.8662468 7.6059992 25.278992 -13.481859 0 275400 -13.48218 -13.48218 -0.35374847 -0.51236779 -0.25582693 -0.29305068 -13.48218 0 275500 -13.482215 -13.482215 0.013375244 0.013487835 0.013109339 0.013528559 -13.482215 0 275600 -13.482215 -13.482215 0.0064688453 0.031646033 -0.011009713 -0.0012297841 -13.482215 0 275700 -13.482215 -13.482215 -0.047357561 -0.018224621 -0.094045432 -0.02980263 -13.482215 0 275800 -13.482215 -13.482215 -0.00079631215 -0.00073531906 -0.00068006007 -0.00097355731 -13.482215 0 275900 -13.482215 -13.482215 6.6321165e-05 -7.8445444e-05 -0.00010498661 0.00038239555 -13.482215 0 276000 -13.482215 -13.482215 9.028159e-06 2.5987672e-05 2.0777227e-05 -1.9680422e-05 -13.482215 0 276100 -13.482215 -13.482215 -2.0394826e-06 3.1615511e-07 -3.0392546e-06 -3.3953483e-06 -13.482215 0 276138 -13.482215 -13.482215 1.3525082e-07 5.7296059e-07 -4.2351488e-08 -1.2485663e-07 -13.482215 0 Loop time of 7.75131 on 1 procs for 762 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 = -13.4818591204 -13.4822152844 -13.4822152844 Force two-norm initial, final = 0.0900857 1.91409e-09 Force max component initial, final = 0.0819341 1.85793e-09 Final line search alpha, max atom move = 1 1.85793e-09 Iterations, force evaluations = 762 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4265 | 7.4265 | 7.4265 | 0.0 | 95.81 Neigh | 0.037141 | 0.037141 | 0.037141 | 0.0 | 0.48 Comm | 0.099764 | 0.099764 | 0.099764 | 0.0 | 1.29 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.01 Modify | 0.0090761 | 0.0090761 | 0.0090761 | 0.0 | 0.12 Other | | 0.1784 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276138 -13.47589 -13.47589 9.794987 -6.0351464 7.0519296 28.368178 -13.47589 0 276200 -13.476284 -13.476284 -0.285639 -0.24873665 0.40040614 -1.0085865 -13.476284 0 276300 -13.47631 -13.47631 0.44858933 0.62831266 0.0021066761 0.71534866 -13.47631 0 276400 -13.476313 -13.476313 0.1249908 -0.15321652 0.16370799 0.36448095 -13.476313 0 276500 -13.476314 -13.476314 -0.012954149 -0.024979393 0.0055088743 -0.019391928 -13.476314 0 276600 -13.476315 -13.476315 -0.01563932 -0.0090340435 -0.01327457 -0.024609347 -13.476315 0 276700 -13.476315 -13.476315 0.0036951945 0.0036368963 0.005691943 0.0017567441 -13.476315 0 276800 -13.476315 -13.476315 -0.0033573902 -0.0043431485 -0.00077493369 -0.0049540884 -13.476315 0 276803 -13.476315 -13.476315 -0.00034575001 -0.00040695538 -0.00064080227 1.050762e-05 -13.476315 0 Loop time of 6.94269 on 1 procs for 665 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 = -13.4758896323 -13.4763145931 -13.4763145931 Force two-norm initial, final = 0.0986062 2.70471e-06 Force max component initial, final = 0.091972 2.078e-06 Final line search alpha, max atom move = 1 2.078e-06 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5958 | 6.5958 | 6.5958 | 0.0 | 95.00 Neigh | 0.054629 | 0.054629 | 0.054629 | 0.0 | 0.79 Comm | 0.082422 | 0.082422 | 0.082422 | 0.0 | 1.19 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.01 Modify | 0.0038714 | 0.0038714 | 0.0038714 | 0.0 | 0.06 Other | | 0.2056 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 33 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 : 276803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276803 -13.470292 -13.470292 9.3649484 -5.1139865 6.1667308 27.042101 -13.470292 0 276900 -13.470666 -13.470666 -0.47040003 -0.43773553 -0.8929262 -0.080538361 -13.470666 0 277000 -13.470673 -13.470673 0.29955534 0.2748695 0.30170954 0.32208697 -13.470673 0 277100 -13.470675 -13.470675 0.13355543 0.077563102 0.30204788 0.021055295 -13.470675 0 277200 -13.470679 -13.470679 -0.034898241 -0.019015546 -0.10043159 0.014752409 -13.470679 0 277300 -13.470679 -13.470679 -0.001962349 -0.0057199109 0.00071400993 -0.00088114588 -13.470679 0 277400 -13.470679 -13.470679 -0.00096878705 0.00021264598 -0.0030813991 -3.760799e-05 -13.470679 0 277500 -13.470679 -13.470679 -8.2283049e-05 -0.00021825669 4.6116517e-06 -3.3204108e-05 -13.470679 0 277509 -13.470679 -13.470679 -4.2597628e-08 8.4356748e-05 -8.7372355e-05 2.8878143e-06 -13.470679 0 Loop time of 7.04302 on 1 procs for 706 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4702915814 -13.4706794819 -13.4706794819 Force two-norm initial, final = 0.0932412 4.52503e-07 Force max component initial, final = 0.0877001 2.83426e-07 Final line search alpha, max atom move = 0.5 1.41713e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6944 | 6.6944 | 6.6944 | 0.0 | 95.05 Neigh | 0.02698 | 0.02698 | 0.02698 | 0.0 | 0.38 Comm | 0.059413 | 0.059413 | 0.059413 | 0.0 | 0.84 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.01 Modify | 0.017956 | 0.017956 | 0.017956 | 0.0 | 0.25 Other | | 0.2439 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 277509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277509 -13.465452 -13.465452 8.254263 -4.12932 5.0669902 23.825119 -13.465452 0 277600 -13.465746 -13.465746 0.10690151 0.62541565 0.20022237 -0.50493347 -13.465746 0 277700 -13.465749 -13.465749 0.13686071 0.32801976 -0.016318221 0.098880581 -13.465749 0 277800 -13.46575 -13.46575 0.17519591 0.21324212 -0.029051362 0.34139697 -13.46575 0 277900 -13.465752 -13.465752 0.23830211 0.15937102 0.49097844 0.064556875 -13.465752 0 278000 -13.465752 -13.465752 0.019647865 0.019462836 -0.045214641 0.084695398 -13.465752 0 278100 -13.465752 -13.465752 0.0084728685 0.0065461942 0.016107752 0.0027646595 -13.465752 0 278200 -13.465752 -13.465752 0.0037920358 -0.00092309917 0.0067345239 0.0055646828 -13.465752 0 278300 -13.465752 -13.465752 7.2231793e-05 1.6340619e-05 7.8967872e-05 0.00012138689 -13.465752 0 278400 -13.465752 -13.465752 9.4281133e-08 4.1407012e-07 -4.7431353e-08 -8.3795369e-08 -13.465752 0 278444 -13.465752 -13.465752 9.7243073e-08 1.2282999e-07 7.257711e-08 9.6322119e-08 -13.465752 0 Loop time of 8.9635 on 1 procs for 935 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4654518016 -13.4657520685 -13.4657520685 Force two-norm initial, final = 0.0816866 5.92066e-10 Force max component initial, final = 0.0772908 3.98612e-10 Final line search alpha, max atom move = 1 3.98612e-10 Iterations, force evaluations = 935 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5328 | 8.5328 | 8.5328 | 0.0 | 95.20 Neigh | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.24 Comm | 0.13214 | 0.13214 | 0.13214 | 0.0 | 1.47 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.01 Modify | 0.0027847 | 0.0027847 | 0.0027847 | 0.0 | 0.03 Other | | 0.2736 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 278444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278444 -13.461579 -13.461579 6.6704951 -3.2416138 3.9754535 19.277646 -13.461579 0 278500 -13.461771 -13.461771 0.08853957 0.35342255 0.092828969 -0.18063281 -13.461771 0 278600 -13.461775 -13.461775 0.0025229573 -0.0050075695 -0.018190589 0.03076703 -13.461775 0 278700 -13.461775 -13.461775 0.0017771483 -0.0041561994 -0.0031561259 0.01264377 -13.461775 0 278800 -13.461775 -13.461775 -7.5888025e-05 -0.0002815822 -0.00017400718 0.00022792531 -13.461775 0 278900 -13.461775 -13.461775 -3.7569247e-05 -5.7732164e-05 -4.8613705e-05 -6.3618729e-06 -13.461775 0 279000 -13.461775 -13.461775 -1.5069056e-05 0.0001348593 -0.00016725825 -1.2808225e-05 -13.461775 0 279024 -13.461775 -13.461775 5.5056245e-06 5.6695926e-06 5.1223325e-06 5.7249483e-06 -13.461775 0 Loop time of 5.17056 on 1 procs for 580 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4615786991 -13.4617754653 -13.4617754653 Force two-norm initial, final = 0.065962 5.09459e-08 Force max component initial, final = 0.0625559 1.85771e-08 Final line search alpha, max atom move = 0.5 9.28854e-09 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9608 | 4.9608 | 4.9608 | 0.0 | 95.94 Neigh | 0.02285 | 0.02285 | 0.02285 | 0.0 | 0.44 Comm | 0.053696 | 0.053696 | 0.053696 | 0.0 | 1.04 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0019038 | 0.0019038 | 0.0019038 | 0.0 | 0.04 Other | | 0.1309 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279024 -13.458756 -13.458756 4.7094382 -2.4163135 2.6370321 13.907596 -13.458756 0 279100 -13.45886 -13.45886 -0.68043067 -0.60031601 -1.1129336 -0.32804242 -13.45886 0 279200 -13.458861 -13.458861 0.01905649 0.062993651 -0.023518846 0.017694666 -13.458861 0 279300 -13.458861 -13.458861 0.0043681838 0.0048605214 0.0088214429 -0.00057741298 -13.458861 0 279400 -13.458861 -13.458861 0.0064366914 0.010283017 -0.00089723313 0.0099242909 -13.458861 0 279500 -13.458861 -13.458861 -3.6379297e-05 0.00041960321 -0.00021984859 -0.0003088925 -13.458861 0 279572 -13.458861 -13.458861 0.00028993644 0.00043715723 0.00017299185 0.00025966026 -13.458861 0 Loop time of 4.79244 on 1 procs for 548 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4587557539 -13.4588607643 -13.4588607643 Force two-norm initial, final = 0.0475076 1.85982e-06 Force max component initial, final = 0.0451405 1.41918e-06 Final line search alpha, max atom move = 1 1.41918e-06 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5705 | 4.5705 | 4.5705 | 0.0 | 95.37 Neigh | 0.018538 | 0.018538 | 0.018538 | 0.0 | 0.39 Comm | 0.040998 | 0.040998 | 0.040998 | 0.0 | 0.86 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.03 Other | | 0.1609 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 279572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279572 -13.457026 -13.457026 2.9492553 -1.3901486 1.6233071 8.6146075 -13.457026 0 279600 -13.457063 -13.457063 -0.22422584 -0.29256972 -0.21457735 -0.16553045 -13.457063 0 279700 -13.457067 -13.457067 0.038580522 0.070557663 -0.00087435445 0.046058258 -13.457067 0 279800 -13.457067 -13.457067 -0.0084131375 -0.012340757 0.004244541 -0.017143197 -13.457067 0 279900 -13.457067 -13.457067 0.0014400404 0.00053546546 0.0028446929 0.0009399627 -13.457067 0 279927 -13.457067 -13.457067 -7.9434778e-07 4.1842525e-07 7.0409576e-06 -9.8424262e-06 -13.457067 0 Loop time of 3.85618 on 1 procs for 355 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4570262327 -13.4570665575 -13.4570665575 Force two-norm initial, final = 0.0293584 7.36714e-07 Force max component initial, final = 0.0279655 1.47662e-07 Final line search alpha, max atom move = 0.5 7.38312e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.719 | 3.719 | 3.719 | 0.0 | 96.44 Neigh | 0.0079639 | 0.0079639 | 0.0079639 | 0.0 | 0.21 Comm | 0.036844 | 0.036844 | 0.036844 | 0.0 | 0.96 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.04 Other | | 0.09074 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 279927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279927 -13.456406 -13.456406 0.93468006 -0.7405397 0.65454462 2.8900353 -13.456406 0 280000 -13.456411 -13.456411 0.052679214 0.066704339 0.090120245 0.0012130579 -13.456411 0 280100 -13.456411 -13.456411 -8.7411542e-06 -0.014300093 0.0062520605 0.0080218087 -13.456411 0 280200 -13.456411 -13.456411 -0.0002278335 0.00022983259 -0.00050538527 -0.0004079478 -13.456411 0 280210 -13.456411 -13.456411 -0.00096255744 -0.0011115505 -0.0005460706 -0.0012300512 -13.456411 0 Loop time of 3.53181 on 1 procs for 283 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 = -13.456405846 -13.4564110767 -13.4564110767 Force two-norm initial, final = 0.0101238 5.70953e-06 Force max component initial, final = 0.0093829 3.99352e-06 Final line search alpha, max atom move = 1 3.99352e-06 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3438 | 3.3438 | 3.3438 | 0.0 | 94.68 Neigh | 0.0088079 | 0.0088079 | 0.0088079 | 0.0 | 0.25 Comm | 0.063514 | 0.063514 | 0.063514 | 0.0 | 1.80 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.02 Other | | 0.1148 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 280210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280210 -13.456902 -13.456902 -0.52666828 0.52215594 -0.24966934 -1.8524914 -13.456902 0 280300 -13.456904 -13.456904 0.0040435366 -0.0178219 -0.014065884 0.044018393 -13.456904 0 280400 -13.456904 -13.456904 0.00085839978 0.00064477025 0.0012993482 0.00063108093 -13.456904 0 280500 -13.456904 -13.456904 -1.5536352e-07 -1.8622815e-06 5.2319393e-06 -3.8357483e-06 -13.456904 0 280565 -13.456904 -13.456904 1.4695865e-10 1.6707547e-09 7.1003708e-10 -1.9399159e-09 -13.456904 0 Loop time of 4.02904 on 1 procs for 355 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4569017911 -13.4569042985 -13.4569042985 Force two-norm initial, final = 0.00646005 3.02046e-09 Force max component initial, final = 0.00601458 7.22734e-10 Final line search alpha, max atom move = 0.5 3.61367e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9192 | 3.9192 | 3.9192 | 0.0 | 97.27 Neigh | 0.0018241 | 0.0018241 | 0.0018241 | 0.0 | 0.05 Comm | 0.040736 | 0.040736 | 0.040736 | 0.0 | 1.01 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.02 Other | | 0.06618 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 280565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280565 -13.45851 -13.45851 -2.5594075 1.3639648 -1.4596914 -7.5824959 -13.45851 0 280600 -13.458541 -13.458541 0.051561409 0.096014408 0.040573374 0.018096446 -13.458541 0 280700 -13.458542 -13.458542 -0.078417937 -0.10115808 0.055228998 -0.18932473 -13.458542 0 280800 -13.458542 -13.458542 -0.029890533 -0.072821632 -0.032154355 0.015304387 -13.458542 0 280900 -13.458542 -13.458542 0.029902187 -0.048846474 0.049140389 0.089412646 -13.458542 0 281000 -13.458542 -13.458542 0.011558142 0.012365932 0.025431946 -0.003123452 -13.458542 0 281100 -13.458542 -13.458542 0.005929151 0.011928804 0.0067440833 -0.00088543401 -13.458542 0 281200 -13.458542 -13.458542 0.0035244806 0.0039915497 0.0057212386 0.0008606535 -13.458542 0 281300 -13.458542 -13.458542 0.00017144144 0.00037675133 -5.4831027e-05 0.00019240401 -13.458542 0 281400 -13.458542 -13.458542 0.00011802122 0.00031309448 -0.00018379588 0.00022476507 -13.458542 0 281500 -13.458542 -13.458542 0.00022097473 5.2680352e-05 8.4223302e-05 0.00052602053 -13.458542 0 281573 -13.458542 -13.458542 9.9860684e-05 0.00012390295 -2.9685036e-05 0.00020536413 -13.458542 0 Loop time of 9.23229 on 1 procs for 1008 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.458510411 -13.4585423013 -13.4585423013 Force two-norm initial, final = 0.0259143 7.89617e-07 Force max component initial, final = 0.024618 6.66758e-07 Final line search alpha, max atom move = 1 6.66758e-07 Iterations, force evaluations = 1008 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9111 | 8.9111 | 8.9111 | 0.0 | 96.52 Neigh | 0.0077398 | 0.0077398 | 0.0077398 | 0.0 | 0.08 Comm | 0.09876 | 0.09876 | 0.09876 | 0.0 | 1.07 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.002867 | 0.002867 | 0.002867 | 0.0 | 0.03 Other | | 0.2114 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 281573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281573 -13.461214 -13.461214 -4.2591981 2.0545243 -2.3933276 -12.438791 -13.461214 0 281600 -13.461295 -13.461295 0.051615991 -0.031677314 0.050412904 0.13611238 -13.461295 0 281700 -13.461304 -13.461304 -0.3497448 -0.47088476 -0.086795902 -0.49155373 -13.461304 0 281800 -13.461304 -13.461304 -0.01374566 -0.0053082262 -0.007520013 -0.028408742 -13.461304 0 281900 -13.461304 -13.461304 -0.041354706 -0.0092575472 -0.059840245 -0.054966327 -13.461304 0 282000 -13.461304 -13.461304 0.00015055629 8.8788401e-05 0.00032674752 3.6132949e-05 -13.461304 0 282100 -13.461304 -13.461304 0.00045589682 0.00014195842 0.00076205875 0.00046367328 -13.461304 0 282200 -13.461304 -13.461304 3.4591632e-06 6.4964042e-07 5.4749916e-06 4.2528576e-06 -13.461304 0 282300 -13.461304 -13.461304 -6.8371133e-09 2.5236816e-08 -2.0370605e-08 -2.5377552e-08 -13.461304 0 282301 -13.461304 -13.461304 -6.8371133e-09 2.5236816e-08 -2.0370605e-08 -2.5377552e-08 -13.461304 0 Loop time of 7.11896 on 1 procs for 728 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4612143443 -13.4613037415 -13.4613037415 Force two-norm initial, final = 0.042435 1.31765e-09 Force max component initial, final = 0.0403809 2.78341e-10 Final line search alpha, max atom move = 0.5 1.39171e-10 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8887 | 6.8887 | 6.8887 | 0.0 | 96.77 Neigh | 0.0095599 | 0.0095599 | 0.0095599 | 0.0 | 0.13 Comm | 0.073555 | 0.073555 | 0.073555 | 0.0 | 1.03 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0021989 | 0.0021989 | 0.0021989 | 0.0 | 0.03 Other | | 0.1446 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 282301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282301 -13.464969 -13.464969 -5.8929844 2.7436338 -3.4019014 -17.020685 -13.464969 0 282400 -13.465139 -13.465139 0.029752478 0.010828493 0.028496728 0.049932212 -13.465139 0 282500 -13.465139 -13.465139 -0.0033219297 0.010471926 -0.017788058 -0.0026496571 -13.465139 0 282600 -13.465139 -13.465139 -0.0025554129 -0.0029760674 -0.0047921831 0.0001020119 -13.465139 0 282662 -13.465139 -13.465139 -2.5260346e-06 -2.1322125e-06 -2.0511517e-06 -3.3947398e-06 -13.465139 0 Loop time of 3.4943 on 1 procs for 361 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4649686528 -13.4651392726 -13.4651392726 Force two-norm initial, final = 0.0581064 3.21521e-07 Force max component initial, final = 0.0552466 5.84353e-08 Final line search alpha, max atom move = 0.5 2.92176e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3466 | 3.3466 | 3.3466 | 0.0 | 95.77 Neigh | 0.018477 | 0.018477 | 0.018477 | 0.0 | 0.53 Comm | 0.032394 | 0.032394 | 0.032394 | 0.0 | 0.93 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.03 Other | | 0.09555 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 282662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282662 -13.469682 -13.469682 -7.1713431 3.654226 -4.3094239 -20.858831 -13.469682 0 282700 -13.469934 -13.469934 0.2110725 0.045090169 0.28280471 0.30532262 -13.469934 0 282800 -13.469944 -13.469944 -0.017611525 -0.015350938 -0.024396231 -0.013087407 -13.469944 0 282900 -13.469945 -13.469945 -0.00067733327 -0.00034982487 -0.00046771239 -0.0012144625 -13.469945 0 283000 -13.469945 -13.469945 0.00017050758 0.00083384153 0.00020974672 -0.0005320655 -13.469945 0 283027 -13.469945 -13.469945 -1.9154852e-06 6.1722797e-05 -5.7905923e-05 -9.5633296e-06 -13.469945 0 Loop time of 3.92842 on 1 procs for 365 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4696818958 -13.4699445036 -13.4699445036 Force two-norm initial, final = 0.0714552 5.35805e-07 Force max component initial, final = 0.0676896 2.00231e-07 Final line search alpha, max atom move = 0.5 1.00115e-07 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7671 | 3.7671 | 3.7671 | 0.0 | 95.89 Neigh | 0.029941 | 0.029941 | 0.029941 | 0.0 | 0.76 Comm | 0.030856 | 0.030856 | 0.030856 | 0.0 | 0.79 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.03 Other | | 0.09929 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 31 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 : 283027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283027 -13.475159 -13.475159 -8.1958425 4.3342913 -5.2326279 -23.689191 -13.475159 0 283100 -13.475499 -13.475499 -0.11702573 -0.74110908 1.8050827 -1.4150508 -13.475499 0 283200 -13.475505 -13.475505 0.018256393 0.00023769545 0.011694038 0.042837447 -13.475505 0 283300 -13.475505 -13.475505 0.025586571 0.021108568 -0.067920371 0.12357152 -13.475505 0 283400 -13.475505 -13.475505 0.0093779253 -0.024717722 -0.018989387 0.071840885 -13.475505 0 283500 -13.475505 -13.475505 -1.2003388e-05 -0.0051164654 0.0035412168 0.0015392385 -13.475505 0 283600 -13.475505 -13.475505 -0.00036387104 -0.00020897622 -0.00069638761 -0.00018624928 -13.475505 0 283700 -13.475505 -13.475505 -3.6765382e-05 -1.0607325e-05 -6.2374897e-05 -3.7313923e-05 -13.475505 0 283789 -13.475505 -13.475505 -4.450037e-07 2.2965648e-06 -4.7128671e-06 1.0812912e-06 -13.475505 0 Loop time of 8.31341 on 1 procs for 762 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4751585939 -13.4755047034 -13.4755047034 Force two-norm initial, final = 0.0814763 3.02429e-08 Force max component initial, final = 0.0768539 1.5286e-08 Final line search alpha, max atom move = 0.5 7.64301e-09 Iterations, force evaluations = 762 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0186 | 8.0186 | 8.0186 | 0.0 | 96.45 Neigh | 0.024148 | 0.024148 | 0.024148 | 0.0 | 0.29 Comm | 0.077869 | 0.077869 | 0.077869 | 0.0 | 0.94 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0022626 | 0.0022626 | 0.0022626 | 0.0 | 0.03 Other | | 0.1902 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 283789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283789 -13.481037 -13.481037 -8.6332741 5.1074951 -6.0579718 -24.949346 -13.481037 0 283800 -13.481342 -13.481342 -10.652814 -18.716139 -4.3956221 -8.8466798 -13.481342 0 283900 -13.481423 -13.481423 -0.90347859 -2.1314593 0.43208014 -1.0110566 -13.481423 0 284000 -13.481425 -13.481425 -0.019423075 -0.038303195 -0.01612273 -0.0038432994 -13.481425 0 284100 -13.481425 -13.481425 -0.074116526 -0.053747755 -0.12257061 -0.046031208 -13.481425 0 284200 -13.481425 -13.481425 -0.00037787849 -0.0020280248 0.0014170189 -0.0005226295 -13.481425 0 284300 -13.481425 -13.481425 1.4722104e-05 -0.00077145312 0.00075096949 6.4649941e-05 -13.481425 0 284400 -13.481425 -13.481425 9.5086318e-06 -2.0826362e-06 2.7078315e-05 3.5302162e-06 -13.481425 0 284462 -13.481425 -13.481425 1.6250209e-06 6.3101135e-06 1.1755347e-06 -2.6105855e-06 -13.481425 0 Loop time of 5.91852 on 1 procs for 673 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 = -13.4810368134 -13.4814253124 -13.4814253124 Force two-norm initial, final = 0.0865033 2.83266e-08 Force max component initial, final = 0.0809176 2.04562e-08 Final line search alpha, max atom move = 1 2.04562e-08 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6213 | 5.6213 | 5.6213 | 0.0 | 94.98 Neigh | 0.028458 | 0.028458 | 0.028458 | 0.0 | 0.48 Comm | 0.065827 | 0.065827 | 0.065827 | 0.0 | 1.11 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Modify | 0.005698 | 0.005698 | 0.005698 | 0.0 | 0.10 Other | | 0.1969 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284462 -13.486681 -13.486681 -8.1709858 5.754751 -6.6356772 -23.632031 -13.486681 0 284500 -13.486983 -13.486983 0.52659763 1.5677188 1.0347038 -1.0226297 -13.486983 0 284600 -13.487025 -13.487025 -0.24177594 0.019732198 -0.8820785 0.13701847 -13.487025 0 284700 -13.487029 -13.487029 0.35130164 0.22975249 0.28618811 0.53796432 -13.487029 0 284800 -13.48703 -13.48703 0.13231097 0.17638026 0.13180609 0.088746552 -13.48703 0 284900 -13.48703 -13.48703 -0.12543123 -0.17000773 -0.11517944 -0.091106523 -13.48703 0 285000 -13.48703 -13.48703 -0.017728762 -0.024657888 -0.0078970266 -0.020631373 -13.48703 0 285100 -13.48703 -13.48703 -0.001818431 -4.291622e-06 -0.0028300051 -0.0026209964 -13.48703 0 285168 -13.48703 -13.48703 -1.275541e-06 2.609538e-05 -3.0282822e-05 3.6081967e-07 -13.48703 0 Loop time of 5.90952 on 1 procs for 706 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4866807395 -13.4870303145 -13.4870303145 Force two-norm initial, final = 0.0832376 5.4881e-07 Force max component initial, final = 0.0766212 1.05797e-07 Final line search alpha, max atom move = 0.5 5.28986e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6459 | 5.6459 | 5.6459 | 0.0 | 95.54 Neigh | 0.035418 | 0.035418 | 0.035418 | 0.0 | 0.60 Comm | 0.048889 | 0.048889 | 0.048889 | 0.0 | 0.83 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 0.03 Other | | 0.1775 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285168 -13.491099 -13.491099 -6.1266356 6.3823691 -6.8517549 -17.910521 -13.491099 0 285200 -13.49129 -13.49129 -1.2878234 -0.97005329 -3.3221594 0.42874253 -13.49129 0 285300 -13.491305 -13.491305 0.02559466 0.019099484 0.013214007 0.044470489 -13.491305 0 285400 -13.491306 -13.491306 -0.021511228 -0.027301945 -0.016561449 -0.020670292 -13.491306 0 285500 -13.491306 -13.491306 0.023478115 0.024836042 0.039578943 0.0060193602 -13.491306 0 285600 -13.491306 -13.491306 0.0014209341 0.0026899935 0.00092552512 0.00064728359 -13.491306 0 285652 -13.491306 -13.491306 -0.00046872601 -0.00036795321 -0.00013427632 -0.00090394849 -13.491306 0 Loop time of 3.69656 on 1 procs for 484 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 = -13.491099082 -13.491305816 -13.491305816 Force two-norm initial, final = 0.0666315 3.20535e-06 Force max component initial, final = 0.0580537 2.93016e-06 Final line search alpha, max atom move = 1 2.93016e-06 Iterations, force evaluations = 484 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5339 | 3.5339 | 3.5339 | 0.0 | 95.60 Neigh | 0.03336 | 0.03336 | 0.03336 | 0.0 | 0.90 Comm | 0.035513 | 0.035513 | 0.035513 | 0.0 | 0.96 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.03 Other | | 0.09238 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 34 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 : 285652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285652 -13.493035 -13.493035 -2.6926008 6.5256312 -6.5161196 -8.0873141 -13.493035 0 285700 -13.493073 -13.493073 0.22222902 0.18937964 0.26191825 0.21538916 -13.493073 0 285800 -13.493075 -13.493075 -0.064860046 -0.1917501 -0.092648406 0.089818373 -13.493075 0 285900 -13.493076 -13.493076 -0.19245438 -0.23222922 -0.1299396 -0.21519433 -13.493076 0 286000 -13.493076 -13.493076 0.0056648735 0.025894515 0.03351301 -0.042412905 -13.493076 0 286100 -13.493077 -13.493077 -0.001698943 -0.0025983019 -0.00070410823 -0.001794419 -13.493077 0 286200 -13.493077 -13.493077 0.0041437815 0.0034781593 0.0061016428 0.0028515424 -13.493077 0 286300 -13.493077 -13.493077 -8.1568414e-05 5.8356505e-05 -0.00025439188 -4.8669872e-05 -13.493077 0 286358 -13.493077 -13.493077 3.9176944e-09 -1.4140287e-08 -2.3774965e-09 2.8270866e-08 -13.493077 0 Loop time of 6.20698 on 1 procs for 706 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4930347187 -13.4930765527 -13.4930765527 Force two-norm initial, final = 0.0401028 2.5319e-09 Force max component initial, final = 0.0262081 6.89973e-10 Final line search alpha, max atom move = 0.5 3.44986e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.966 | 5.966 | 5.966 | 0.0 | 96.12 Neigh | 0.0093389 | 0.0093389 | 0.0093389 | 0.0 | 0.15 Comm | 0.065567 | 0.065567 | 0.065567 | 0.0 | 1.06 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.02 Other | | 0.1643 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 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 : 286358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286358 -13.4914 -13.4914 2.6369607 6.462801 -5.4252122 6.8732932 -13.4914 0 286400 -13.491429 -13.491429 -0.3698146 -1.1194384 0.12887884 -0.11888428 -13.491429 0 286500 -13.491429 -13.491429 -0.011931552 0.013353678 -0.0055301744 -0.043618159 -13.491429 0 286600 -13.49143 -13.49143 -0.0071210902 -0.012107354 -0.017034074 0.007778157 -13.49143 0 286700 -13.49143 -13.49143 -0.0065971554 0.022192395 -0.029905413 -0.012078448 -13.49143 0 286800 -13.49143 -13.49143 -0.0083359141 -0.017257763 -0.0078821567 0.00013217765 -13.49143 0 286900 -13.49143 -13.49143 -0.00021771998 -0.0012469865 -0.00024833831 0.00084216489 -13.49143 0 287000 -13.49143 -13.49143 4.9236248e-05 -0.00094948623 -0.00060950592 0.0017067009 -13.49143 0 287062 -13.49143 -13.49143 1.057808e-05 2.549716e-05 2.8420511e-05 -2.2183431e-05 -13.49143 0 Loop time of 5.95789 on 1 procs for 704 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4913996073 -13.4914296275 -13.4914296275 Force two-norm initial, final = 0.0355783 4.03308e-07 Force max component initial, final = 0.0222719 9.21118e-08 Final line search alpha, max atom move = 0.5 4.60559e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7548 | 5.7548 | 5.7548 | 0.0 | 96.59 Neigh | 0.0050333 | 0.0050333 | 0.0050333 | 0.0 | 0.08 Comm | 0.051721 | 0.051721 | 0.051721 | 0.0 | 0.87 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0016766 | 0.0016766 | 0.0016766 | 0.0 | 0.03 Other | | 0.1444 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 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 : 287062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287062 -13.485977 -13.485977 8.4652229 5.7617444 -3.7872962 23.42122 -13.485977 0 287100 -13.486267 -13.486267 0.21950318 0.59650137 0.1254259 -0.063417713 -13.486267 0 287200 -13.486274 -13.486274 0.30681661 0.43577486 0.2596036 0.22507137 -13.486274 0 287300 -13.486277 -13.486277 0.16421666 0.24205559 0.28694194 -0.036347561 -13.486277 0 287400 -13.486279 -13.486279 0.25691075 0.16073665 0.34801236 0.26198323 -13.486279 0 287500 -13.486283 -13.486283 0.0014461697 0.030251361 0.0062163111 -0.032129163 -13.486283 0 287600 -13.486283 -13.486283 0.0013910446 -3.2353094e-05 0.001447877 0.0027576099 -13.486283 0 287700 -13.486283 -13.486283 -0.0016390995 -0.0016517846 -0.0014719191 -0.0017935947 -13.486283 0 287788 -13.486283 -13.486283 -6.6249161e-07 -1.5538965e-06 6.916901e-06 -7.3504793e-06 -13.486283 0 Loop time of 6.51514 on 1 procs for 726 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4859771281 -13.4862833791 -13.4862833791 Force two-norm initial, final = 0.0807094 3.26898e-07 Force max component initial, final = 0.0758992 5.98321e-08 Final line search alpha, max atom move = 0.5 2.99161e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2998 | 6.2998 | 6.2998 | 0.0 | 96.70 Neigh | 0.015599 | 0.015599 | 0.015599 | 0.0 | 0.24 Comm | 0.052148 | 0.052148 | 0.052148 | 0.0 | 0.80 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.017854 | 0.017854 | 0.017854 | 0.0 | 0.27 Other | | 0.1294 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 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 : 287788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287788 -13.477714 -13.477714 13.064728 3.9774578 -2.1691502 37.385876 -13.477714 0 287800 -13.478309 -13.478309 -1.7262348 -2.1988429 -1.4772526 -1.502609 -13.478309 0 287900 -13.478447 -13.478447 -0.86208007 -0.58052249 -2.7947612 0.78904353 -13.478447 0 288000 -13.478453 -13.478453 0.009104957 0.14172347 -0.094092774 -0.020315821 -13.478453 0 288100 -13.478453 -13.478453 -0.0014838109 0.0048574196 -0.0052519002 -0.0040569522 -13.478453 0 288200 -13.478453 -13.478453 -0.013811456 -0.011082157 -0.02171622 -0.0086359897 -13.478453 0 288300 -13.478453 -13.478453 0.0054911339 0.0053293233 0.0063869851 0.0047570933 -13.478453 0 288400 -13.478453 -13.478453 -0.0044331672 -0.0063480802 -0.0031151919 -0.0038362295 -13.478453 0 288500 -13.478453 -13.478453 0.00021914128 -0.0014050524 -0.0017862916 0.0038487678 -13.478453 0 288514 -13.478453 -13.478453 -3.0540277e-07 -1.2070738e-05 3.6529435e-06 7.5015858e-06 -13.478453 0 Loop time of 5.89894 on 1 procs for 726 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4777135762 -13.4784529202 -13.4784529202 Force two-norm initial, final = 0.124684 1.11434e-06 Force max component initial, final = 0.121185 2.68526e-07 Final line search alpha, max atom move = 0.5 1.34263e-07 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6174 | 5.6174 | 5.6174 | 0.0 | 95.23 Neigh | 0.071794 | 0.071794 | 0.071794 | 0.0 | 1.22 Comm | 0.053259 | 0.053259 | 0.053259 | 0.0 | 0.90 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.03 Other | | 0.1546 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 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 : 288514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288514 -13.468076 -13.468076 16.079573 2.3839642 -0.73712652 46.591882 -13.468076 0 288600 -13.469159 -13.469159 0.71712343 0.65416983 2.3975091 -0.90030867 -13.469159 0 288700 -13.469166 -13.469166 0.019041186 0.0084379952 0.01161518 0.037070384 -13.469166 0 288800 -13.469166 -13.469166 0.00092259561 0.0046379517 0.013484102 -0.015354267 -13.469166 0 288900 -13.469166 -13.469166 0.0054838927 0.005679114 0.0064033197 0.0043692444 -13.469166 0 289000 -13.469166 -13.469166 -0.0019350126 -0.0033184227 -0.0026789436 0.0001923286 -13.469166 0 289100 -13.469166 -13.469166 0.00015659723 -3.9463443e-05 0.00090685515 -0.00039760001 -13.469166 0 289117 -13.469166 -13.469166 0.00019477791 -0.00029837868 0.00045863973 0.00042407267 -13.469166 0 Loop time of 4.71116 on 1 procs for 603 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 = -13.4680758813 -13.4691657341 -13.4691657341 Force two-norm initial, final = 0.154477 2.24846e-06 Force max component initial, final = 0.151087 1.48798e-06 Final line search alpha, max atom move = 1 1.48798e-06 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5135 | 4.5135 | 4.5135 | 0.0 | 95.80 Neigh | 0.035661 | 0.035661 | 0.035661 | 0.0 | 0.76 Comm | 0.057578 | 0.057578 | 0.057578 | 0.0 | 1.22 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.03 Other | | 0.1026 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 289117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289117 -13.45832 -13.45832 16.67689 0.30591322 -0.078677214 49.803435 -13.45832 0 289200 -13.459526 -13.459526 1.331766 1.0020788 2.0035237 0.98969554 -13.459526 0 289300 -13.459533 -13.459533 0.01317338 0.35901677 -0.33194638 0.012449752 -13.459533 0 289400 -13.459533 -13.459533 0.14043329 0.1668477 0.078018787 0.1764334 -13.459533 0 289500 -13.459534 -13.459534 0.021240404 0.038835731 0.025047236 -0.00016175492 -13.459534 0 289600 -13.459534 -13.459534 -0.015126256 -0.01819963 -0.0088500701 -0.018329067 -13.459534 0 289700 -13.459534 -13.459534 0.0041673122 -7.721824e-06 -0.0030119791 0.015521637 -13.459534 0 289800 -13.459534 -13.459534 0.019428543 0.021537319 0.019750621 0.016997691 -13.459534 0 289900 -13.459534 -13.459534 0.010176843 0.00310332 0.014528994 0.012898214 -13.459534 0 290000 -13.459534 -13.459534 -0.00094101043 -0.00068353441 0.0010393567 -0.0031788536 -13.459534 0 290100 -13.459534 -13.459534 -0.00014015466 -0.00010897899 -8.4085861e-05 -0.00022739913 -13.459534 0 290179 -13.459534 -13.459534 1.7305339e-08 5.6866753e-06 -2.3418299e-06 -3.2929294e-06 -13.459534 0 Loop time of 8.05131 on 1 procs for 1062 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4583201498 -13.4595336115 -13.4595336115 Force two-norm initial, final = 0.164914 3.54791e-08 Force max component initial, final = 0.161583 1.84623e-08 Final line search alpha, max atom move = 0.5 9.23113e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7203 | 7.7203 | 7.7203 | 0.0 | 95.89 Neigh | 0.02195 | 0.02195 | 0.02195 | 0.0 | 0.27 Comm | 0.09353 | 0.09353 | 0.09353 | 0.0 | 1.16 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.01 Modify | 0.0026577 | 0.0026577 | 0.0026577 | 0.0 | 0.03 Other | | 0.2124 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 290179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290179 -13.449165 -13.449165 16.059938 -1.3121829 0.51796131 48.974037 -13.449165 0 290200 -13.450188 -13.450188 -4.7328332 -2.2363766 -2.2699635 -9.6921595 -13.450188 0 290300 -13.450316 -13.450316 -0.10890072 -0.047030824 -0.16028945 -0.11938189 -13.450316 0 290400 -13.450317 -13.450317 0.065905126 0.26195066 -0.052461188 -0.011774092 -13.450317 0 290500 -13.450317 -13.450317 -0.036954503 -0.026283114 -0.014480001 -0.070100394 -13.450317 0 290600 -13.450318 -13.450318 -0.0088018462 -0.0094001798 0.0087447703 -0.025750129 -13.450318 0 290700 -13.450318 -13.450318 -0.024898844 -0.026663551 -0.052770137 0.0047371565 -13.450318 0 290800 -13.450318 -13.450318 0.00070487119 0.00049977715 0.00073058169 0.00088425473 -13.450318 0 290885 -13.450318 -13.450318 -1.8079846e-08 -3.1701361e-06 3.4620376e-06 -3.4614105e-07 -13.450318 0 Loop time of 5.44293 on 1 procs for 706 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4491648205 -13.4503178424 -13.4503178424 Force two-norm initial, final = 0.162221 8.20727e-08 Force max component initial, final = 0.158979 1.56917e-08 Final line search alpha, max atom move = 0.5 7.84587e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2118 | 5.2118 | 5.2118 | 0.0 | 95.75 Neigh | 0.041451 | 0.041451 | 0.041451 | 0.0 | 0.76 Comm | 0.067487 | 0.067487 | 0.067487 | 0.0 | 1.24 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.01 Modify | 0.0016322 | 0.0016322 | 0.0016322 | 0.0 | 0.03 Other | | 0.1202 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 290885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290885 -13.44097 -13.44097 14.831891 -1.8136176 0.83985342 45.469437 -13.44097 0 290900 -13.441813 -13.441813 -0.15221962 -11.802224 7.4451286 3.9004368 -13.441813 0 291000 -13.441945 -13.441945 -0.56424434 0.15526758 -0.96115389 -0.88684672 -13.441945 0 291100 -13.441951 -13.441951 -0.044509262 0.16292216 0.31706454 -0.6135145 -13.441951 0 291200 -13.441953 -13.441953 -0.11206639 -0.035981847 0.091421265 -0.39163858 -13.441953 0 291300 -13.441955 -13.441955 0.0049719047 0.024827053 -0.026638388 0.016727049 -13.441955 0 291400 -13.441955 -13.441955 -0.004119573 -0.012917035 0.010680656 -0.01012234 -13.441955 0 291500 -13.441955 -13.441955 0.013058397 0.027129917 -0.011348519 0.023393793 -13.441955 0 291600 -13.441955 -13.441955 -0.00071561653 -0.00079157956 -0.00011298231 -0.0012422877 -13.441955 0 291700 -13.441955 -13.441955 0.00053341477 0.0015732418 0.00090033038 -0.0008733279 -13.441955 0 291770 -13.441955 -13.441955 -3.1736183e-06 -5.867243e-06 -3.038204e-06 -6.1540799e-07 -13.441955 0 Loop time of 8.07152 on 1 procs for 885 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 = -13.440969761 -13.4419548504 -13.4419548504 Force two-norm initial, final = 0.150684 2.45864e-08 Force max component initial, final = 0.147683 1.90682e-08 Final line search alpha, max atom move = 1 1.90682e-08 Iterations, force evaluations = 885 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6533 | 7.6533 | 7.6533 | 0.0 | 94.82 Neigh | 0.11625 | 0.11625 | 0.11625 | 0.0 | 1.44 Comm | 0.082381 | 0.082381 | 0.082381 | 0.0 | 1.02 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Modify | 0.0021105 | 0.0021105 | 0.0021105 | 0.0 | 0.03 Other | | 0.2171 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 291770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291770 -13.433861 -13.433861 13.049417 -2.2151259 0.93667673 40.426701 -13.433861 0 291800 -13.434571 -13.434571 -2.421449 -4.2204254 -1.7331659 -1.3107558 -13.434571 0 291900 -13.434637 -13.434637 -0.46670715 -0.58577602 -0.29066434 -0.52368108 -13.434637 0 292000 -13.434639 -13.434639 0.031323035 -0.036293423 0.062628271 0.067634256 -13.434639 0 292100 -13.434639 -13.434639 0.025672467 -0.001879328 -0.0013722644 0.080268994 -13.434639 0 292200 -13.43464 -13.43464 0.099388897 0.06461941 0.051913962 0.18163332 -13.43464 0 292300 -13.43464 -13.43464 -0.0032595241 0.0042340976 0.0060261874 -0.020038857 -13.43464 0 292400 -13.43464 -13.43464 -0.0018807416 -0.0041779052 -0.0047009191 0.0032365995 -13.43464 0 292500 -13.43464 -13.43464 -0.0023747733 -0.00073910358 -0.0083610872 0.0019758709 -13.43464 0 292600 -13.43464 -13.43464 -0.0001523283 -0.0002023312 -4.2828916e-05 -0.00021182477 -13.43464 0 292700 -13.43464 -13.43464 3.5006852e-06 1.0856188e-05 3.9464e-06 -4.3005323e-06 -13.43464 0 292800 -13.43464 -13.43464 1.2582841e-05 1.3385505e-05 1.2009449e-05 1.2353569e-05 -13.43464 0 292827 -13.43464 -13.43464 1.2493466e-09 2.2234147e-07 3.4427292e-07 -5.6286635e-07 -13.43464 0 Loop time of 8.99925 on 1 procs for 1057 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4338613299 -13.4346396882 -13.4346396882 Force two-norm initial, final = 0.134079 1.12908e-08 Force max component initial, final = 0.131373 2.39432e-09 Final line search alpha, max atom move = 0.5 1.19716e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6354 | 8.6354 | 8.6354 | 0.0 | 95.96 Neigh | 0.064702 | 0.064702 | 0.064702 | 0.0 | 0.72 Comm | 0.086308 | 0.086308 | 0.086308 | 0.0 | 0.96 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0023253 | 0.0023253 | 0.0023253 | 0.0 | 0.03 Other | | 0.2101 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 292827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292827 -13.427851 -13.427851 11.012383 -2.3721297 0.73760218 34.671677 -13.427851 0 292900 -13.428406 -13.428406 0.46551438 -0.77309119 0.88888255 1.2807518 -13.428406 0 293000 -13.428423 -13.428423 -0.12951778 -0.43348556 0.07987711 -0.034944888 -13.428423 0 293100 -13.428425 -13.428425 -0.11068071 0.026438054 -0.37994759 0.021467423 -13.428425 0 293200 -13.428427 -13.428427 -0.039733123 0.052348373 -0.27968309 0.10813535 -13.428427 0 293300 -13.428427 -13.428427 -0.038291029 -0.048301714 -0.027096133 -0.039475241 -13.428427 0 293400 -13.428427 -13.428427 0.019467086 0.010096105 0.0016215327 0.046683621 -13.428427 0 293500 -13.428427 -13.428427 -0.00097542411 0.0052221873 -0.00049464875 -0.0076538108 -13.428427 0 293545 -13.428427 -13.428427 -9.8817487e-05 9.0917837e-05 -0.00028631692 -0.00010105337 -13.428427 0 Loop time of 5.71301 on 1 procs for 718 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 = -13.4278508397 -13.4284267065 -13.4284267065 Force two-norm initial, final = 0.115083 2.04769e-06 Force max component initial, final = 0.112725 9.31223e-07 Final line search alpha, max atom move = 1 9.31223e-07 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4768 | 5.4768 | 5.4768 | 0.0 | 95.86 Neigh | 0.037908 | 0.037908 | 0.037908 | 0.0 | 0.66 Comm | 0.053687 | 0.053687 | 0.053687 | 0.0 | 0.94 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.03 Other | | 0.1426 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 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 : 293545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293545 -13.422921 -13.422921 8.9557962 -2.3897214 0.61741276 28.639697 -13.422921 0 293600 -13.423298 -13.423298 -0.85101045 -0.75772968 -1.3783068 -0.41699491 -13.423298 0 293700 -13.423316 -13.423316 -0.5868411 -0.51758201 -0.22530449 -1.0176368 -13.423316 0 293800 -13.423318 -13.423318 0.1536445 0.15146851 0.281883 0.027582003 -13.423318 0 293900 -13.423318 -13.423318 0.00011617046 0.016356559 0.011637222 -0.02764527 -13.423318 0 294000 -13.423318 -13.423318 0.02068704 0.02466367 0.034181306 0.0032161436 -13.423318 0 294100 -13.423318 -13.423318 0.00041315118 -0.0024993826 -0.010815452 0.014554288 -13.423318 0 294200 -13.423318 -13.423318 -0.001501587 -0.0014726625 -0.0005424396 -0.0024896588 -13.423318 0 294300 -13.423318 -13.423318 -7.6954502e-06 -0.0012722329 -0.00098655315 0.0022356997 -13.423318 0 294400 -13.423318 -13.423318 2.8568334e-05 2.9359026e-05 2.6403909e-05 2.9942066e-05 -13.423318 0 294500 -13.423318 -13.423318 9.4515789e-09 1.5740215e-07 5.297731e-08 -1.8202473e-07 -13.423318 0 294600 -13.423318 -13.423318 1.2432641e-10 -3.5449771e-09 2.9856636e-09 9.3229277e-10 -13.423318 0 294652 -13.423318 -13.423318 -8.9661761e-10 -1.5069132e-09 5.2365805e-10 -1.7065977e-09 -13.423318 0 Loop time of 10.4064 on 1 procs for 1107 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 = -13.4229211108 -13.4233182286 -13.4233182286 Force two-norm initial, final = 0.0951749 8.27348e-12 Force max component initial, final = 0.0931526 5.5508e-12 Final line search alpha, max atom move = 1 5.5508e-12 Iterations, force evaluations = 1107 2211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8738 | 9.8738 | 9.8738 | 0.0 | 94.88 Neigh | 0.018853 | 0.018853 | 0.018853 | 0.0 | 0.18 Comm | 0.12445 | 0.12445 | 0.12445 | 0.0 | 1.20 Output | 0.0027514 | 0.0027514 | 0.0027514 | 0.0 | 0.03 Modify | 0.031324 | 0.031324 | 0.031324 | 0.0 | 0.30 Other | | 0.3552 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 294652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294652 -13.419029 -13.419029 7.1976782 -1.8232111 0.67394407 22.742302 -13.419029 0 294700 -13.419268 -13.419268 0.21243814 -1.8562721 0.39457463 2.0990119 -13.419268 0 294800 -13.419282 -13.419282 0.0041741699 0.023031489 0.0065184895 -0.017027469 -13.419282 0 294900 -13.419282 -13.419282 -0.0030648905 0.0091429536 -0.0055810288 -0.012756596 -13.419282 0 295000 -13.419282 -13.419282 0.000211824 0.00030469403 -0.0034516512 0.0037824292 -13.419282 0 295100 -13.419282 -13.419282 0.0018016471 0.0025938396 0.0029827335 -0.00017163183 -13.419282 0 295196 -13.419282 -13.419282 -1.5955953e-05 -0.00053709248 -0.00048944979 0.00097867441 -13.419282 0 Loop time of 4.53509 on 1 procs for 544 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 = -13.4190290689 -13.4192820904 -13.4192820904 Force two-norm initial, final = 0.0755725 5.57875e-06 Force max component initial, final = 0.0739968 3.18434e-06 Final line search alpha, max atom move = 1 3.18434e-06 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2809 | 4.2809 | 4.2809 | 0.0 | 94.40 Neigh | 0.019849 | 0.019849 | 0.019849 | 0.0 | 0.44 Comm | 0.043008 | 0.043008 | 0.043008 | 0.0 | 0.95 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0025868 | 0.0025868 | 0.0025868 | 0.0 | 0.06 Other | | 0.1886 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 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 : 295196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295196 -13.416141 -13.416141 5.0912419 -1.7346334 0.33428297 16.674076 -13.416141 0 295200 -13.416158 -13.416158 -7.3277432 -12.414855 -13.209003 3.6406277 -13.416158 0 295300 -13.41628 -13.41628 -0.021518738 -0.048453664 -0.028781377 0.012678827 -13.41628 0 295400 -13.41628 -13.41628 0.039025243 0.064741576 0.046133256 0.0062008959 -13.41628 0 295500 -13.416281 -13.416281 -0.0010183834 0.0044674366 0.015260449 -0.022783036 -13.416281 0 295600 -13.416281 -13.416281 -0.00074995139 -0.0019350281 0.0018991524 -0.0022139784 -13.416281 0 295690 -13.416281 -13.416281 -0.0010543359 -0.0012654629 -0.0014039585 -0.00049358619 -13.416281 0 Loop time of 4.4394 on 1 procs for 494 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4161406181 -13.4162805465 -13.4162805465 Force two-norm initial, final = 0.0555345 6.44643e-06 Force max component initial, final = 0.0542682 4.57026e-06 Final line search alpha, max atom move = 1 4.57026e-06 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2837 | 4.2837 | 4.2837 | 0.0 | 96.49 Neigh | 0.010575 | 0.010575 | 0.010575 | 0.0 | 0.24 Comm | 0.029182 | 0.029182 | 0.029182 | 0.0 | 0.66 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.02 Other | | 0.1148 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 295690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295690 -13.414215 -13.414215 3.6957339 -0.8502622 0.50582656 11.431637 -13.414215 0 295700 -13.414264 -13.414264 -2.6288823 -6.2363179 2.6780087 -4.3283376 -13.414264 0 295800 -13.41428 -13.41428 0.0037770971 0.030451624 0.011787289 -0.030907621 -13.41428 0 295900 -13.41428 -13.41428 0.030820818 -0.040330818 0.04996228 0.08283099 -13.41428 0 296000 -13.41428 -13.41428 -0.025900636 0.016473872 -0.038207904 -0.055967877 -13.41428 0 296100 -13.41428 -13.41428 0.044754907 0.098554908 0.011493004 0.024216808 -13.41428 0 296200 -13.41428 -13.41428 0.00053208964 1.9374112e-06 0.00086493564 0.00072939587 -13.41428 0 296300 -13.41428 -13.41428 0.00023192076 -1.483492e-05 0.00038461224 0.00032598498 -13.41428 0 296396 -13.41428 -13.41428 -1.1857203e-09 -4.5871328e-08 -1.570399e-07 1.9935406e-07 -13.41428 0 Loop time of 5.71925 on 1 procs for 706 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4142154478 -13.4142799166 -13.4142799166 Force two-norm initial, final = 0.0379749 1.28042e-08 Force max component initial, final = 0.0372138 2.66008e-09 Final line search alpha, max atom move = 0.5 1.33004e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4583 | 5.4583 | 5.4583 | 0.0 | 95.44 Neigh | 0.01331 | 0.01331 | 0.01331 | 0.0 | 0.23 Comm | 0.049172 | 0.049172 | 0.049172 | 0.0 | 0.86 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.03 Other | | 0.1966 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 296396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296396 -13.413241 -13.413241 1.7369633 -0.65325629 0.15077399 5.7133721 -13.413241 0 296400 -13.413243 -13.413243 -2.2749872 -3.9876529 -4.3602125 1.5229039 -13.413243 0 296500 -13.413258 -13.413258 0.0087965091 0.0075349015 0.010068583 0.0087860425 -13.413258 0 296600 -13.413258 -13.413258 0.0033953574 -0.0031112981 0.0011787721 0.012118598 -13.413258 0 296700 -13.413258 -13.413258 0.033972877 0.037757407 0.020951618 0.043209604 -13.413258 0 296800 -13.413258 -13.413258 0.00015115773 0.0033619372 -0.0012884766 -0.0016199875 -13.413258 0 296900 -13.413258 -13.413258 -1.8846717e-05 -6.3363476e-05 -1.4973227e-05 2.1796553e-05 -13.413258 0 297000 -13.413258 -13.413258 2.5084345e-06 4.1285942e-05 -2.309898e-05 -1.0661658e-05 -13.413258 0 297100 -13.413258 -13.413258 4.6296194e-07 -1.3538434e-07 6.4764837e-07 8.7662179e-07 -13.413258 0 297181 -13.413258 -13.413258 -3.7992237e-08 -9.1297467e-09 -2.3845251e-08 -8.1001712e-08 -13.413258 0 Loop time of 5.95675 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 = -13.4132412777 -13.4132580318 -13.4132580318 Force two-norm initial, final = 0.0190475 3.12743e-10 Force max component initial, final = 0.0186018 2.63728e-10 Final line search alpha, max atom move = 1 2.63728e-10 Iterations, force evaluations = 785 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7569 | 5.7569 | 5.7569 | 0.0 | 96.65 Neigh | 0.0062077 | 0.0062077 | 0.0062077 | 0.0 | 0.10 Comm | 0.050943 | 0.050943 | 0.050943 | 0.0 | 0.86 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.03 Other | | 0.1408 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 297181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297181 -13.41319 -13.41319 0.19346732 0.10973154 0.014357819 0.4563126 -13.41319 0 297200 -13.41319 -13.41319 -0.0089354661 -0.0075060555 -0.021982994 0.0026826511 -13.41319 0 297300 -13.41319 -13.41319 -9.4365111e-06 0.00039452914 -5.6028803e-05 -0.00036680987 -13.41319 0 297400 -13.41319 -13.41319 8.9740724e-06 3.984032e-06 3.3698345e-05 -1.0760159e-05 -13.41319 0 297500 -13.41319 -13.41319 4.9320623e-07 8.3056816e-07 3.4545158e-07 3.0359896e-07 -13.41319 0 297600 -13.41319 -13.41319 9.4560465e-09 -7.8833785e-09 4.3860942e-08 -7.6094242e-09 -13.41319 0 297651 -13.41319 -13.41319 -8.3183594e-10 -3.7520046e-09 -4.6958559e-10 1.7260824e-09 -13.41319 0 Loop time of 4.2689 on 1 procs for 470 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 = -13.4131902908 -13.4131903907 -13.4131903907 Force two-norm initial, final = 0.00155029 1.51978e-11 Force max component initial, final = 0.00148579 1.22169e-11 Final line search alpha, max atom move = 1 1.22169e-11 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1481 | 4.1481 | 4.1481 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038667 | 0.038667 | 0.038667 | 0.0 | 0.91 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.02 Other | | 0.08099 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297651 -13.414065 -13.414065 -1.481967 0.50730906 -0.083764703 -4.8694455 -13.414065 0 297700 -13.414077 -13.414077 0.0086403507 0.003744304 0.068243456 -0.046066708 -13.414077 0 297800 -13.414077 -13.414077 -0.015679508 -0.027689982 -0.024663487 0.0053149457 -13.414077 0 297900 -13.414077 -13.414077 -0.0021672338 -0.0020957585 -0.0029680381 -0.0014379048 -13.414077 0 298000 -13.414077 -13.414077 -0.009427312 -0.00023925197 -0.0058526708 -0.022190013 -13.414077 0 298100 -13.414077 -13.414077 -0.00020024708 -0.0011510459 -0.0011039099 0.0016542146 -13.414077 0 298200 -13.414077 -13.414077 -0.003793574 -0.0027913511 -0.002725289 -0.0058640818 -13.414077 0 298300 -13.414077 -13.414077 0.00023992512 0.00042227356 0.00040892158 -0.00011141977 -13.414077 0 298400 -13.414077 -13.414077 -3.3051989e-05 -6.6259388e-05 9.9302457e-05 -0.00013219904 -13.414077 0 298500 -13.414077 -13.414077 -1.4051349e-05 -4.1443867e-05 -5.2162879e-05 5.14527e-05 -13.414077 0 298600 -13.414077 -13.414077 -1.3459602e-07 5.0813747e-07 -1.1207201e-07 -7.9985353e-07 -13.414077 0 298700 -13.414077 -13.414077 -1.4842426e-09 -3.2110017e-09 -3.3812488e-10 -9.0360135e-10 -13.414077 0 298706 -13.414077 -13.414077 1.3426618e-09 -1.6803119e-09 4.4405672e-09 1.26773e-09 -13.414077 0 Loop time of 10.4167 on 1 procs for 1055 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4140652937 -13.4140774737 -13.4140774737 Force two-norm initial, final = 0.0162014 2.21806e-11 Force max component initial, final = 0.0158554 1.44581e-11 Final line search alpha, max atom move = 0.5 7.22904e-12 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.068 | 10.068 | 10.068 | 0.0 | 96.65 Neigh | 0.0039349 | 0.0039349 | 0.0039349 | 0.0 | 0.04 Comm | 0.14375 | 0.14375 | 0.14375 | 0.0 | 1.38 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.0021725 | 0.0021725 | 0.0021725 | 0.0 | 0.02 Other | | 0.1987 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 298706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298706 -13.41588 -13.41588 -3.093443 0.80805 -0.26335408 -9.8250248 -13.41588 0 298800 -13.41593 -13.41593 -0.17034214 0.22116343 -0.27250078 -0.45968907 -13.41593 0 298900 -13.415932 -13.415932 0.10361773 0.094150695 -0.12204308 0.33874556 -13.415932 0 299000 -13.415932 -13.415932 0.0067906171 -0.0026704808 0.010102575 0.012939757 -13.415932 0 299100 -13.415932 -13.415932 0.00053035939 -0.0079239147 0.0023774006 0.0071375922 -13.415932 0 299191 -13.415932 -13.415932 0.00037600935 0.00012035423 0.00057349789 0.00043417593 -13.415932 0 Loop time of 3.30559 on 1 procs for 485 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 = -13.4158801295 -13.4159323504 -13.4159323504 Force two-norm initial, final = 0.0326551 2.57455e-06 Force max component initial, final = 0.0319892 1.86701e-06 Final line search alpha, max atom move = 1 1.86701e-06 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1944 | 3.1944 | 3.1944 | 0.0 | 96.64 Neigh | 0.0075133 | 0.0075133 | 0.0075133 | 0.0 | 0.23 Comm | 0.028677 | 0.028677 | 0.028677 | 0.0 | 0.87 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.03 Other | | 0.07393 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299191 -13.418652 -13.418652 -4.6117849 1.3059481 -0.38099932 -14.760303 -13.418652 0 299200 -13.418738 -13.418738 2.2216359 0.49413838 7.4761381 -1.3053688 -13.418738 0 299300 -13.41877 -13.41877 0.06119769 0.46734095 -0.10147147 -0.1822764 -13.41877 0 299400 -13.418771 -13.418771 0.012264218 -0.17217823 0.11907174 0.089899148 -13.418771 0 299500 -13.418772 -13.418772 -0.16330537 -0.24454272 -0.068325861 -0.17704753 -13.418772 0 299600 -13.418772 -13.418772 0.049509794 0.078272675 0.061929639 0.0083270695 -13.418772 0 299700 -13.418772 -13.418772 0.032282204 0.045164548 0.019424503 0.032257561 -13.418772 0 299800 -13.418772 -13.418772 0.0010119776 0.0041059671 -0.0011700043 9.9970098e-05 -13.418772 0 299900 -13.418772 -13.418772 -0.00057006093 0.0039977349 0.00068990304 -0.0063978207 -13.418772 0 300000 -13.418772 -13.418772 3.0571765e-05 6.347782e-05 1.8738078e-05 9.4993983e-06 -13.418772 0 300061 -13.418772 -13.418772 7.535399e-06 -1.0615188e-06 -1.7068062e-05 4.0735777e-05 -13.418772 0 Loop time of 6.42568 on 1 procs for 870 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 = -13.4186515958 -13.4187718997 -13.4187718997 Force two-norm initial, final = 0.0490815 1.65694e-07 Force max component initial, final = 0.0480514 1.32613e-07 Final line search alpha, max atom move = 1 1.32613e-07 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.165 | 6.165 | 6.165 | 0.0 | 95.94 Neigh | 0.006788 | 0.006788 | 0.006788 | 0.0 | 0.11 Comm | 0.065543 | 0.065543 | 0.065543 | 0.0 | 1.02 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0015616 | 0.0015616 | 0.0015616 | 0.0 | 0.02 Other | | 0.1865 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300061 -13.422417 -13.422417 -6.0867306 1.6559916 -0.46515341 -19.45103 -13.422417 0 300100 -13.422619 -13.422619 -0.67308957 -1.0155359 -0.19908413 -0.80464873 -13.422619 0 300200 -13.422633 -13.422633 0.047511019 0.028488451 0.055033416 0.059011191 -13.422633 0 300300 -13.422634 -13.422634 0.0019488373 -0.0085683931 -0.013264384 0.027679289 -13.422634 0 300400 -13.422634 -13.422634 -0.021035304 -0.013936215 -0.040923693 -0.0082460036 -13.422634 0 300500 -13.422634 -13.422634 -0.0031036344 -0.0041588915 -0.00066381189 -0.0044881998 -13.422634 0 300600 -13.422634 -13.422634 -0.00016788217 -6.08435e-05 -0.00014085222 -0.0003019508 -13.422634 0 300700 -13.422634 -13.422634 -4.3424711e-07 4.1262051e-07 -1.1089015e-06 -6.0646029e-07 -13.422634 0 300742 -13.422634 -13.422634 -3.5889532e-08 -7.801463e-08 -7.4381117e-07 7.1415721e-07 -13.422634 0 Loop time of 4.58234 on 1 procs for 681 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 = -13.422416805 -13.4226335883 -13.4226335883 Force two-norm initial, final = 0.0646719 4.06275e-09 Force max component initial, final = 0.0633087 2.42033e-09 Final line search alpha, max atom move = 1 2.42033e-09 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4167 | 4.4167 | 4.4167 | 0.0 | 96.39 Neigh | 0.017346 | 0.017346 | 0.017346 | 0.0 | 0.38 Comm | 0.041617 | 0.041617 | 0.041617 | 0.0 | 0.91 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0014055 | 0.0014055 | 0.0014055 | 0.0 | 0.03 Other | | 0.105 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 300742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300742 -13.427224 -13.427224 -7.5557075 1.9710729 -0.47442902 -24.163766 -13.427224 0 300800 -13.427556 -13.427556 -1.7923613 -0.7855821 -2.5543675 -2.0371342 -13.427556 0 300900 -13.427563 -13.427563 -0.18026714 -0.10260655 -0.49724001 0.059045146 -13.427563 0 301000 -13.427563 -13.427563 -0.060960877 0.094432113 -0.026351937 -0.25096281 -13.427563 0 301100 -13.427563 -13.427563 -0.00018788853 -0.0048314827 0.00080192471 0.0034658924 -13.427563 0 301200 -13.427563 -13.427563 -0.011083969 -0.013312176 -0.01573285 -0.00420688 -13.427563 0 301300 -13.427563 -13.427563 -0.0019675515 -0.0019354588 -0.0027238587 -0.001243337 -13.427563 0 301400 -13.427563 -13.427563 -7.2448949e-05 -8.7874023e-05 -6.7828943e-05 -6.1643881e-05 -13.427563 0 301448 -13.427563 -13.427563 -1.5530878e-07 -3.9747457e-07 3.9313357e-08 -1.0776513e-07 -13.427563 0 Loop time of 5.92141 on 1 procs for 706 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4272241478 -13.4275633153 -13.4275633153 Force two-norm initial, final = 0.0803032 3.70484e-08 Force max component initial, final = 0.0786258 7.87733e-09 Final line search alpha, max atom move = 0.5 3.93866e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6667 | 5.6667 | 5.6667 | 0.0 | 95.70 Neigh | 0.031031 | 0.031031 | 0.031031 | 0.0 | 0.52 Comm | 0.05971 | 0.05971 | 0.05971 | 0.0 | 1.01 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.03 Other | | 0.1623 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301448 -13.4331 -13.4331 -9.2032457 1.9299497 -0.68966215 -28.850025 -13.4331 0 301500 -13.433542 -13.433542 1.1943424 -1.3611408 0.84115166 4.1030164 -13.433542 0 301600 -13.43359 -13.43359 0.42228389 0.23621681 0.1329348 0.89770007 -13.43359 0 301700 -13.433591 -13.433591 -0.055042698 -0.077897414 -0.088473533 0.001242854 -13.433591 0 301800 -13.433591 -13.433591 0.0063802093 0.0083065871 0.0096033822 0.0012306585 -13.433591 0 301900 -13.433591 -13.433591 0.027095649 0.048675595 0.0075703339 0.025041019 -13.433591 0 302000 -13.433591 -13.433591 0.0021010267 0.0028879876 -0.0023185462 0.0057336386 -13.433591 0 302100 -13.433591 -13.433591 -0.00071918703 -0.0075590155 0.005270176 0.0001312784 -13.433591 0 302152 -13.433591 -13.433591 -8.6212174e-06 -2.4331005e-05 -1.6182119e-05 1.4649471e-05 -13.433591 0 Loop time of 4.80623 on 1 procs for 704 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4331003301 -13.4335913152 -13.4335913152 Force two-norm initial, final = 0.0957623 5.16714e-07 Force max component initial, final = 0.0938425 1.44025e-07 Final line search alpha, max atom move = 0.5 7.20127e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6033 | 4.6033 | 4.6033 | 0.0 | 95.78 Neigh | 0.051141 | 0.051141 | 0.051141 | 0.0 | 1.06 Comm | 0.04406 | 0.04406 | 0.04406 | 0.0 | 0.92 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.03 Other | | 0.1063 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 302152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302152 -13.440068 -13.440068 -10.653417 1.8314377 -0.73252206 -33.059166 -13.440068 0 302200 -13.440698 -13.440698 -0.36567752 -0.10219863 -0.26630225 -0.72853169 -13.440698 0 302300 -13.440719 -13.440719 -0.42112395 -0.77709238 -0.54488631 0.058606844 -13.440719 0 302400 -13.440722 -13.440722 0.033356939 -0.29133627 -0.0045653283 0.39597242 -13.440722 0 302500 -13.440723 -13.440723 -0.3137647 -0.29842234 -0.53903948 -0.10383229 -13.440723 0 302600 -13.440727 -13.440727 -0.034289995 -0.014972538 0.090731872 -0.17862932 -13.440727 0 302700 -13.440727 -13.440727 0.011135569 0.065204618 -0.093672912 0.061875002 -13.440727 0 302800 -13.440727 -13.440727 -0.018913434 0.023860404 -0.072508038 -0.0080926686 -13.440727 0 302900 -13.440728 -13.440728 -0.0055054694 -0.058765812 -0.020293908 0.062543312 -13.440728 0 303000 -13.440728 -13.440728 0.0028824705 -0.002423311 0.00091067215 0.01016005 -13.440728 0 303100 -13.440728 -13.440728 0.0006100917 0.00053275761 0.00051746349 0.000780054 -13.440728 0 303168 -13.440728 -13.440728 -0.00042859045 -0.0013994098 -0.0010209071 0.0011345455 -13.440728 0 Loop time of 6.90513 on 1 procs for 1016 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 = -13.4400684914 -13.4407275531 -13.4407275531 Force two-norm initial, final = 0.10965 6.79518e-06 Force max component initial, final = 0.10749 4.54767e-06 Final line search alpha, max atom move = 1 4.54767e-06 Iterations, force evaluations = 1016 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6301 | 6.6301 | 6.6301 | 0.0 | 96.02 Neigh | 0.030018 | 0.030018 | 0.030018 | 0.0 | 0.43 Comm | 0.061323 | 0.061323 | 0.061323 | 0.0 | 0.89 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.01 Modify | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 0.03 Other | | 0.1814 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 303168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303168 -13.448088 -13.448088 -12.069177 1.3459531 -0.81255773 -36.740925 -13.448088 0 303200 -13.448847 -13.448847 0.55317122 0.42615494 -0.18538977 1.4187485 -13.448847 0 303300 -13.448911 -13.448911 0.15635071 -0.68263013 0.76003657 0.39164569 -13.448911 0 303400 -13.448918 -13.448918 0.58588312 0.40257361 0.36145417 0.99362158 -13.448918 0 303500 -13.448919 -13.448919 -0.10896411 0.16934208 -0.21708841 -0.27914602 -13.448919 0 303600 -13.448921 -13.448921 0.0017835114 0.002579887 0.00063637332 0.0021342739 -13.448921 0 303700 -13.448921 -13.448921 7.3258944e-05 0.00024836134 0.00013442308 -0.00016300758 -13.448921 0 303796 -13.448921 -13.448921 -5.1556334e-07 -3.6206758e-06 -9.2655488e-07 3.0005407e-06 -13.448921 0 Loop time of 4.96752 on 1 procs for 628 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 = -13.4480883134 -13.4489205751 -13.4489205751 Force two-norm initial, final = 0.121753 2.13051e-08 Force max component initial, final = 0.119405 1.17599e-08 Final line search alpha, max atom move = 1 1.17599e-08 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7456 | 4.7456 | 4.7456 | 0.0 | 95.53 Neigh | 0.027685 | 0.027685 | 0.027685 | 0.0 | 0.56 Comm | 0.039287 | 0.039287 | 0.039287 | 0.0 | 0.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.02 Other | | 0.1536 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 30 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 : 303796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303796 -13.457021 -13.457021 -13.172207 0.89244533 -0.62377046 -39.785295 -13.457021 0 303800 -13.457386 -13.457386 2.6102355 20.914821 31.525605 -44.60972 -13.457386 0 303900 -13.457986 -13.457986 0.19925206 0.23956592 0.1634601 0.19473015 -13.457986 0 304000 -13.458004 -13.458004 0.025859524 -0.14757595 0.11360649 0.11154803 -13.458004 0 304100 -13.458004 -13.458004 0.072896176 0.11083973 0.035980583 0.071868214 -13.458004 0 304200 -13.458004 -13.458004 -0.0028564801 -0.002781245 -0.0053448771 -0.00044331824 -13.458004 0 304300 -13.458004 -13.458004 -0.00046533085 -0.00055351528 -0.00011097031 -0.00073150694 -13.458004 0 304400 -13.458004 -13.458004 -0.00081365636 7.4800723e-05 0.00037856282 -0.0028943326 -13.458004 0 304500 -13.458004 -13.458004 -1.905109e-05 0.00037051049 -4.5173597e-05 -0.00038249016 -13.458004 0 304600 -13.458004 -13.458004 3.5495357e-06 -0.00052467672 -0.0002285989 0.00076392422 -13.458004 0 304700 -13.458004 -13.458004 -5.6282992e-06 -0.0002430046 0.00023549421 -9.3745008e-06 -13.458004 0 304800 -13.458004 -13.458004 -2.136397e-05 6.4726797e-05 0.00014587541 -0.00027469412 -13.458004 0 304853 -13.458004 -13.458004 3.8500293e-07 -2.1292497e-06 3.0995891e-06 1.846694e-07 -13.458004 0 Loop time of 7.95406 on 1 procs for 1057 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4570214271 -13.4580038683 -13.4580038683 Force two-norm initial, final = 0.131721 1.74202e-07 Force max component initial, final = 0.129232 3.97256e-08 Final line search alpha, max atom move = 0.5 1.98628e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6275 | 7.6275 | 7.6275 | 0.0 | 95.89 Neigh | 0.074055 | 0.074055 | 0.074055 | 0.0 | 0.93 Comm | 0.064971 | 0.064971 | 0.064971 | 0.0 | 0.82 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.01 Modify | 0.0019546 | 0.0019546 | 0.0019546 | 0.0 | 0.02 Other | | 0.1851 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304853 -13.46654 -13.46654 -13.517928 -0.00024440892 -0.068706699 -40.484834 -13.46654 0 304900 -13.467543 -13.467543 2.3209303 8.337637 4.3722045 -5.7470505 -13.467543 0 305000 -13.467588 -13.467588 0.1364892 0.048107062 0.09883768 0.26252284 -13.467588 0 305100 -13.467588 -13.467588 0.19140192 0.11387609 0.35262009 0.10770957 -13.467588 0 305200 -13.467589 -13.467589 0.11415288 0.16802974 0.14059119 0.033837732 -13.467589 0 305300 -13.467589 -13.467589 0.0015744715 0.0015878579 0.00069203759 0.0024435189 -13.467589 0 305400 -13.467589 -13.467589 -7.4028774e-05 -7.6549367e-05 -6.4060673e-05 -8.1476282e-05 -13.467589 0 305500 -13.467589 -13.467589 1.2064549e-06 1.431627e-06 2.1893929e-06 -1.655221e-09 -13.467589 0 305600 -13.467589 -13.467589 3.1924021e-07 1.3822269e-07 4.930596e-07 3.2643834e-07 -13.467589 0 305604 -13.467589 -13.467589 2.2719721e-06 1.4069884e-06 3.1234658e-06 2.285462e-06 -13.467589 0 Loop time of 5.10967 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4665404714 -13.4675889878 -13.4675889878 Force two-norm initial, final = 0.13402 1.33769e-08 Force max component initial, final = 0.131432 1.01352e-08 Final line search alpha, max atom move = 1 1.01352e-08 Iterations, force evaluations = 751 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9068 | 4.9068 | 4.9068 | 0.0 | 96.03 Neigh | 0.031369 | 0.031369 | 0.031369 | 0.0 | 0.61 Comm | 0.048579 | 0.048579 | 0.048579 | 0.0 | 0.95 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.0015106 | 0.0015106 | 0.0015106 | 0.0 | 0.03 Other | | 0.1211 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 305604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305604 -13.475994 -13.475994 -12.979238 -1.2852205 0.71471004 -38.367203 -13.475994 0 305700 -13.476954 -13.476954 -0.63019022 -0.80878536 -0.043685501 -1.0380998 -13.476954 0 305800 -13.476958 -13.476958 0.13511119 0.30038997 0.12868252 -0.023738906 -13.476958 0 305900 -13.47696 -13.47696 0.034928138 0.2205037 -0.30651662 0.19079733 -13.47696 0 306000 -13.476962 -13.476962 0.052451514 0.11911887 0.091738264 -0.053502594 -13.476962 0 306100 -13.476962 -13.476962 -0.018213476 -0.03314742 -0.0259478 0.0044547936 -13.476962 0 306200 -13.476962 -13.476962 0.0089010486 0.0136581 0.01252576 0.00051928598 -13.476962 0 306300 -13.476962 -13.476962 -0.0028410051 -0.0035284965 -0.0041119179 -0.00088260106 -13.476962 0 306400 -13.476962 -13.476962 7.0687071e-05 -0.00017871213 0.00040270536 -1.1932021e-05 -13.476962 0 306500 -13.476962 -13.476962 1.0795891e-05 7.0956896e-06 1.2834309e-05 1.2457674e-05 -13.476962 0 306600 -13.476962 -13.476962 2.637734e-07 6.2897066e-07 4.5981865e-08 1.1636766e-07 -13.476962 0 306661 -13.476962 -13.476962 3.2475099e-10 6.1814982e-11 7.9083575e-10 1.2160223e-10 -13.476962 0 Loop time of 8.75522 on 1 procs for 1057 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4759938469 -13.4769618282 -13.4769618282 Force two-norm initial, final = 0.127153 7.66106e-11 Force max component initial, final = 0.124489 1.75958e-11 Final line search alpha, max atom move = 0.5 8.79792e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3705 | 8.3705 | 8.3705 | 0.0 | 95.61 Neigh | 0.041029 | 0.041029 | 0.041029 | 0.0 | 0.47 Comm | 0.13272 | 0.13272 | 0.13272 | 0.0 | 1.52 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0021853 | 0.0021853 | 0.0021853 | 0.0 | 0.02 Other | | 0.2084 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 44 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 : 306661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306661 -13.48436 -13.48436 -11.39918 -2.9660352 1.7291343 -32.960638 -13.48436 0 306700 -13.485035 -13.485035 0.45105324 -3.0775597 2.2484139 2.1823055 -13.485035 0 306800 -13.485069 -13.485069 0.42723046 0.10966406 0.50814499 0.66388233 -13.485069 0 306900 -13.485071 -13.485071 -0.097921988 -0.018761892 0.043882656 -0.31888673 -13.485071 0 307000 -13.485071 -13.485071 -0.042238894 -0.10319613 -0.15605106 0.1325305 -13.485071 0 307100 -13.485071 -13.485071 0.068041632 0.11307343 0.031934769 0.059116698 -13.485071 0 307200 -13.485071 -13.485071 0.018005389 0.027664429 0.0092515557 0.017100183 -13.485071 0 307300 -13.485071 -13.485071 2.3616575e-05 -3.5976667e-05 0.00015637709 -4.9550693e-05 -13.485071 0 307370 -13.485071 -13.485071 1.146852e-07 1.2126669e-05 -1.1755823e-05 -2.6790592e-08 -13.485071 0 Loop time of 5.12218 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.484359993 -13.4850711601 -13.4850711601 Force two-norm initial, final = 0.109722 1.13965e-07 Force max component initial, final = 0.106892 3.93076e-08 Final line search alpha, max atom move = 0.5 1.96538e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.919 | 4.919 | 4.919 | 0.0 | 96.03 Neigh | 0.033696 | 0.033696 | 0.033696 | 0.0 | 0.66 Comm | 0.04768 | 0.04768 | 0.04768 | 0.0 | 0.93 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.03 Other | | 0.1201 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 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 : 307370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307370 -13.49034 -13.49034 -8.3824862 -4.8761455 3.0157648 -23.287078 -13.49034 0 307400 -13.490645 -13.490645 -2.0766257 -0.76382705 -2.7461659 -2.7198842 -13.490645 0 307500 -13.490678 -13.490678 -0.19374918 -0.28998936 0.010339815 -0.30159799 -13.490678 0 307600 -13.490679 -13.490679 -0.048301941 -0.028150444 0.14768536 -0.26444074 -13.490679 0 307700 -13.49068 -13.49068 0.18824751 0.24016739 0.11327432 0.21130083 -13.49068 0 307800 -13.490681 -13.490681 -0.02760718 -0.0083503477 -0.11788311 0.043411923 -13.490681 0 307900 -13.490681 -13.490681 0.036712628 0.033685923 0.057547208 0.018904754 -13.490681 0 308000 -13.490681 -13.490681 -0.01089885 -0.015172083 -0.0052004554 -0.01232401 -13.490681 0 308100 -13.490681 -13.490681 0.0018100392 0.0010235084 0.0026486522 0.001757957 -13.490681 0 308200 -13.490681 -13.490681 -5.6322885e-05 -0.00019546197 3.7496813e-05 -1.1003498e-05 -13.490681 0 308300 -13.490681 -13.490681 -4.7571652e-05 -9.2669318e-06 -6.3088527e-05 -7.0359498e-05 -13.490681 0 308400 -13.490681 -13.490681 -4.5061622e-06 -9.2701875e-07 -1.2444184e-05 -1.4728358e-07 -13.490681 0 308427 -13.490681 -13.490681 5.0187552e-10 -5.7281095e-08 5.9660658e-08 -8.73936e-10 -13.490681 0 Loop time of 7.76256 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4903401374 -13.4906813621 -13.4906813621 Force two-norm initial, final = 0.0792862 2.22663e-09 Force max component initial, final = 0.075489 4.91418e-10 Final line search alpha, max atom move = 0.5 2.45709e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4745 | 7.4745 | 7.4745 | 0.0 | 96.29 Neigh | 0.031214 | 0.031214 | 0.031214 | 0.0 | 0.40 Comm | 0.070958 | 0.070958 | 0.070958 | 0.0 | 0.91 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0022211 | 0.0022211 | 0.0022211 | 0.0 | 0.03 Other | | 0.1833 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 28 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 : 308427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308427 -13.492817 -13.492817 -3.3589784 -6.0504888 4.9473469 -8.9737932 -13.492817 0 308500 -13.492866 -13.492866 -0.038613954 0.22323075 -0.43751586 0.098443254 -13.492866 0 308600 -13.492869 -13.492869 -0.063510359 -0.35142346 0.10723852 0.053653855 -13.492869 0 308700 -13.492869 -13.492869 -0.035501528 0.045623226 -0.10535575 -0.046772058 -13.492869 0 308800 -13.492869 -13.492869 0.0080827211 0.0085639142 0.0067769127 0.0089073364 -13.492869 0 308900 -13.492869 -13.492869 0.014337298 0.014693908 0.0094401277 0.018877857 -13.492869 0 308999 -13.492869 -13.492869 0.00014125505 0.00036542213 0.00013769241 -7.9349387e-05 -13.492869 0 Loop time of 4.10665 on 1 procs for 572 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 = -13.4928171312 -13.4928690567 -13.4928690567 Force two-norm initial, final = 0.0390531 1.32989e-06 Force max component initial, final = 0.0290817 1.18422e-06 Final line search alpha, max atom move = 1 1.18422e-06 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9523 | 3.9523 | 3.9523 | 0.0 | 96.24 Neigh | 0.0072806 | 0.0072806 | 0.0072806 | 0.0 | 0.18 Comm | 0.051006 | 0.051006 | 0.051006 | 0.0 | 1.24 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.03 Other | | 0.09484 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 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 : 308999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308999 -13.491548 -13.491548 1.7305267 -7.120989 6.5713327 5.7412364 -13.491548 0 309000 -13.491552 -13.491552 -2.0730136 -2.2121416 -1.2463576 -2.7605416 -13.491552 0 309100 -13.491571 -13.491571 0.013495722 0.11197158 -0.2001365 0.12865208 -13.491571 0 309200 -13.491572 -13.491572 -0.050676109 0.13949311 -0.1410775 -0.15044394 -13.491572 0 309300 -13.491572 -13.491572 -0.052688159 0.0080791238 -0.080452299 -0.085691302 -13.491572 0 309400 -13.491572 -13.491572 0.039933578 -1.1595154e-05 0.049069948 0.070742382 -13.491572 0 309500 -13.491572 -13.491572 7.313615e-05 0.00050403549 0.00014450248 -0.00042912952 -13.491572 0 309600 -13.491572 -13.491572 -0.001377666 -0.0022522045 0.00060043635 -0.0024812299 -13.491572 0 309700 -13.491572 -13.491572 -0.0001100193 -0.00013533895 -0.00017342082 -2.1298117e-05 -13.491572 0 309705 -13.491572 -13.491572 -2.0018764e-07 3.5220453e-06 -3.2059919e-06 -9.1661641e-07 -13.491572 0 Loop time of 5.15938 on 1 procs for 706 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4915478025 -13.4915718836 -13.4915718836 Force two-norm initial, final = 0.0367187 2.20695e-07 Force max component initial, final = 0.0230747 5.35173e-08 Final line search alpha, max atom move = 0.5 2.67586e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9929 | 4.9929 | 4.9929 | 0.0 | 96.77 Neigh | 0.0020049 | 0.0020049 | 0.0020049 | 0.0 | 0.04 Comm | 0.043916 | 0.043916 | 0.043916 | 0.0 | 0.85 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.03 Other | | 0.1188 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 309705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309705 -13.487418 -13.487418 6.3701453 -6.979101 7.5140604 18.575476 -13.487418 0 309800 -13.487607 -13.487607 -1.9717457 -2.5420374 -2.0091913 -1.3640083 -13.487607 0 309900 -13.48761 -13.48761 0.026239509 0.011079184 -0.00050896413 0.068148308 -13.48761 0 310000 -13.487611 -13.487611 0.016412844 0.0017140245 0.023582283 0.023942224 -13.487611 0 310100 -13.487611 -13.487611 -0.0013098482 -0.0014247588 -0.0015309113 -0.00097387438 -13.487611 0 310200 -13.487611 -13.487611 0.00050615842 0.0010973926 0.0010568508 -0.00063576813 -13.487611 0 310300 -13.487611 -13.487611 9.4983094e-06 -1.4000494e-05 -8.1894516e-06 5.0684874e-05 -13.487611 0 310400 -13.487611 -13.487611 -1.2013947e-07 -5.9632373e-08 -2.9269274e-08 -2.7151677e-07 -13.487611 0 310500 -13.487611 -13.487611 -1.9536264e-08 3.3542707e-10 -3.4569263e-08 -2.4374955e-08 -13.487611 0 310600 -13.487611 -13.487611 -2.8147281e-10 -4.3150196e-10 -1.734222e-10 -2.3949425e-10 -13.487611 0 310686 -13.487611 -13.487611 1.2214936e-10 1.227602e-10 1.9933683e-10 4.4351046e-11 -13.487611 0 Loop time of 7.13881 on 1 procs for 981 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 = -13.4874176802 -13.4876105186 -13.4876105186 Force two-norm initial, final = 0.0698736 8.04152e-13 Force max component initial, final = 0.0601949 6.46e-13 Final line search alpha, max atom move = 1 6.46e-13 Iterations, force evaluations = 981 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8833 | 6.8833 | 6.8833 | 0.0 | 96.42 Neigh | 0.016522 | 0.016522 | 0.016522 | 0.0 | 0.23 Comm | 0.067042 | 0.067042 | 0.067042 | 0.0 | 0.94 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0023293 | 0.0023293 | 0.0023293 | 0.0 | 0.03 Other | | 0.1693 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 310686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310686 -13.482459 -13.482459 8.002697 1.8067418 -0.14455005 22.345899 -13.482459 0 310700 -13.48268 -13.48268 -0.36122888 -1.3904899 -0.73970182 1.0465051 -13.48268 0 310800 -13.482735 -13.482735 0.1654249 0.12251499 0.30554751 0.068212192 -13.482735 0 310900 -13.482735 -13.482735 0.0062767709 0.0033247088 0.014511207 0.00099439646 -13.482735 0 311000 -13.482735 -13.482735 0.038617105 0.034008341 0.028308434 0.053534542 -13.482735 0 311100 -13.482735 -13.482735 0.0031082142 0.0020406635 0.0024238157 0.0048601635 -13.482735 0 311162 -13.482735 -13.482735 7.6797737e-05 0.00019195032 -4.8742454e-05 8.7185345e-05 -13.482735 0 Loop time of 3.50582 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 = -13.4824588736 -13.4827352025 -13.4827352025 Force two-norm initial, final = 0.0742388 8.43351e-07 Force max component initial, final = 0.0724275 6.2231e-07 Final line search alpha, max atom move = 1 6.2231e-07 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3643 | 3.3643 | 3.3643 | 0.0 | 95.96 Neigh | 0.023424 | 0.023424 | 0.023424 | 0.0 | 0.67 Comm | 0.033874 | 0.033874 | 0.033874 | 0.0 | 0.97 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.03 Other | | 0.08288 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 311162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311162 -13.476287 -13.476287 9.6577353 -6.1656877 6.6481498 28.490744 -13.476287 0 311200 -13.476692 -13.476692 -3.0915913 -4.4299654 -0.0070126395 -4.8377959 -13.476692 0 311300 -13.476726 -13.476726 0.05361078 0.038035995 0.20875116 -0.085954818 -13.476726 0 311400 -13.476727 -13.476727 0.069205276 0.13001596 0.17788011 -0.10028024 -13.476727 0 311500 -13.476728 -13.476728 0.075205342 0.22127187 0.089800778 -0.08545662 -13.476728 0 311600 -13.476729 -13.476729 -0.0085460517 0.026768086 -0.027122757 -0.025283484 -13.476729 0 311700 -13.476729 -13.476729 -0.00062046899 -0.00060908263 -0.00088205552 -0.00037026882 -13.476729 0 311800 -13.476729 -13.476729 -1.9765752e-07 -2.5136168e-07 2.573717e-07 -5.9898256e-07 -13.476729 0 311868 -13.476729 -13.476729 -1.9022408e-11 -9.6055706e-09 3.8848634e-09 5.6636399e-09 -13.476729 0 Loop time of 5.26152 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4762869661 -13.4767288208 -13.4767288208 Force two-norm initial, final = 0.0988397 4.44957e-10 Force max component initial, final = 0.0923674 1.28693e-10 Final line search alpha, max atom move = 0.5 6.43467e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0655 | 5.0655 | 5.0655 | 0.0 | 96.27 Neigh | 0.020779 | 0.020779 | 0.020779 | 0.0 | 0.39 Comm | 0.04913 | 0.04913 | 0.04913 | 0.0 | 0.93 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.03 Other | | 0.1242 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 311868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311868 -13.470083 -13.470083 10.226826 -5.3816716 6.128125 29.934024 -13.470083 0 311900 -13.470523 -13.470523 -0.31099438 -0.45305775 -0.065070048 -0.41485535 -13.470523 0 312000 -13.470554 -13.470554 0.42685788 0.38851892 0.19881767 0.69323706 -13.470554 0 312100 -13.470555 -13.470555 -0.0040144825 -0.021058464 -0.0061024958 0.015117512 -13.470555 0 312200 -13.470555 -13.470555 -5.3990512e-05 0.00011151995 0.00043105995 -0.00070455143 -13.470555 0 312300 -13.470555 -13.470555 0.00048560577 -3.3023134e-05 0.00076962073 0.00072021972 -13.470555 0 312336 -13.470555 -13.470555 1.7326603e-06 2.4111651e-06 3.2843075e-06 -4.9749163e-07 -13.470555 0 Loop time of 3.42769 on 1 procs for 468 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 = -13.4700826073 -13.4705545729 -13.4705545729 Force two-norm initial, final = 0.102593 2.44477e-08 Force max component initial, final = 0.097077 1.06539e-08 Final line search alpha, max atom move = 1 1.06539e-08 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2819 | 3.2819 | 3.2819 | 0.0 | 95.75 Neigh | 0.031317 | 0.031317 | 0.031317 | 0.0 | 0.91 Comm | 0.032795 | 0.032795 | 0.032795 | 0.0 | 0.96 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.03 Other | | 0.0804 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 312336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312336 -13.464409 -13.464409 9.5619131 -4.6586765 5.2645502 28.079866 -13.464409 0 312400 -13.464803 -13.464803 0.0094699113 -0.54447478 0.14345792 0.42942659 -13.464803 0 312500 -13.464815 -13.464815 -0.09287922 -0.54884967 0.49440146 -0.22418945 -13.464815 0 312600 -13.464818 -13.464818 0.25121338 0.48021554 0.082112322 0.19131227 -13.464818 0 312700 -13.46482 -13.46482 -0.13274134 0.021881907 -0.26421961 -0.1558863 -13.46482 0 312800 -13.46482 -13.46482 -0.013308215 -0.018445897 -0.021996718 0.00051796946 -13.46482 0 312900 -13.46482 -13.46482 0.030720757 0.050859177 0.042725784 -0.0014226889 -13.46482 0 313000 -13.46482 -13.46482 -0.014476285 -0.027136886 -0.016226178 -6.5791093e-05 -13.46482 0 313100 -13.46482 -13.46482 0.0049343481 0.0037566343 0.005548085 0.0054983251 -13.46482 0 313200 -13.46482 -13.46482 1.3393022e-05 2.648371e-05 3.8385959e-05 -2.4690604e-05 -13.46482 0 313300 -13.46482 -13.46482 -3.2587274e-06 4.5836695e-07 4.4803559e-06 -1.4714905e-05 -13.46482 0 313393 -13.46482 -13.46482 1.442113e-09 -3.717987e-09 9.4079217e-09 -1.3635957e-09 -13.46482 0 Loop time of 8.03107 on 1 procs for 1057 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4644089663 -13.4648200113 -13.4648200113 Force two-norm initial, final = 0.0957349 3.04578e-10 Force max component initial, final = 0.0910942 6.08763e-11 Final line search alpha, max atom move = 0.5 3.04381e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7566 | 7.7566 | 7.7566 | 0.0 | 96.58 Neigh | 0.025591 | 0.025591 | 0.025591 | 0.0 | 0.32 Comm | 0.069032 | 0.069032 | 0.069032 | 0.0 | 0.86 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0022979 | 0.0022979 | 0.0022979 | 0.0 | 0.03 Other | | 0.1772 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313393 -13.459582 -13.459582 8.3097116 -3.7443313 4.3378172 24.335649 -13.459582 0 313400 -13.459791 -13.459791 1.1245749 -0.97138053 0.9946796 3.3504255 -13.459791 0 313500 -13.459889 -13.459889 -0.081993162 -0.021793352 -0.18418557 -0.040000566 -13.459889 0 313600 -13.45989 -13.45989 -0.1074657 -0.1395533 -0.14134497 -0.041498813 -13.45989 0 313700 -13.45989 -13.45989 0.00030941502 0.0013540254 0.00036887326 -0.0007946536 -13.45989 0 313800 -13.45989 -13.45989 0.00032605357 0.00036007042 0.00090198634 -0.00028389605 -13.45989 0 313900 -13.45989 -13.45989 7.7089247e-05 0.00029232711 -4.2436907e-06 -5.6815674e-05 -13.45989 0 314000 -13.45989 -13.45989 4.1124506e-06 5.0313492e-06 -1.7808748e-06 9.0868773e-06 -13.45989 0 314100 -13.45989 -13.45989 -7.0818774e-08 -8.5155894e-08 -7.0482429e-08 -5.6817998e-08 -13.45989 0 314200 -13.45989 -13.45989 -7.2227281e-10 -3.8114513e-08 8.2200206e-09 2.7727674e-08 -13.45989 0 314300 -13.45989 -13.45989 3.5168507e-09 6.3469882e-09 7.2049871e-09 -3.0014232e-09 -13.45989 0 314311 -13.45989 -13.45989 -5.0274157e-13 -6.4112169e-11 2.6528876e-10 -2.0268481e-10 -13.45989 0 Loop time of 6.93296 on 1 procs for 918 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 = -13.459582217 -13.4598900098 -13.4598900098 Force two-norm initial, final = 0.082691 1.66756e-12 Force max component initial, final = 0.0789728 8.61114e-13 Final line search alpha, max atom move = 1 8.61114e-13 Iterations, force evaluations = 918 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6745 | 6.6745 | 6.6745 | 0.0 | 96.27 Neigh | 0.030172 | 0.030172 | 0.030172 | 0.0 | 0.44 Comm | 0.070971 | 0.070971 | 0.070971 | 0.0 | 1.02 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.01 Modify | 0.0019066 | 0.0019066 | 0.0019066 | 0.0 | 0.03 Other | | 0.155 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314311 -13.45575 -13.45575 6.6816091 -2.9535541 3.3972822 19.601099 -13.45575 0 314400 -13.455949 -13.455949 0.008346391 0.053911882 0.041432 -0.070304709 -13.455949 0 314500 -13.455949 -13.455949 0.015914618 0.0064411126 -0.022488827 0.063791567 -13.455949 0 314600 -13.455949 -13.455949 0.00041884222 -0.00011436134 0.00054202192 0.00082886609 -13.455949 0 314700 -13.455949 -13.455949 6.7886252e-05 0.00017245186 -0.00028472725 0.00031593414 -13.455949 0 314800 -13.455949 -13.455949 -0.00050780008 -0.0023276102 0.00022514478 0.00057906521 -13.455949 0 314900 -13.455949 -13.455949 -1.5079559e-05 -7.913881e-05 4.8063331e-05 -1.4163199e-05 -13.455949 0 314928 -13.455949 -13.455949 -2.7697257e-06 6.4937952e-06 -3.1427027e-05 1.6624055e-05 -13.455949 0 Loop time of 5.96276 on 1 procs for 617 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 = -13.4557502954 -13.4559494619 -13.4559494619 Force two-norm initial, final = 0.066508 1.33217e-07 Force max component initial, final = 0.0636267 1.02036e-07 Final line search alpha, max atom move = 1 1.02036e-07 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8073 | 4.8073 | 4.8073 | 0.0 | 80.62 Neigh | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.36 Comm | 0.04133 | 0.04133 | 0.04133 | 0.0 | 0.69 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.02 Other | | 1.091 | | | 18.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 314928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314928 -13.452975 -13.452975 4.8328135 -2.0923158 2.4252664 14.16549 -13.452975 0 315000 -13.453079 -13.453079 -0.38687226 -0.75983621 -0.45548867 0.054708089 -13.453079 0 315100 -13.453081 -13.453081 0.021293925 0.0022041659 0.021328036 0.040349574 -13.453081 0 315200 -13.453081 -13.453081 0.028198996 0.032259138 0.011478491 0.040859358 -13.453081 0 315300 -13.453081 -13.453081 0.034270542 0.035263552 0.043616018 0.023932055 -13.453081 0 315400 -13.453081 -13.453081 0.00015626179 -0.0038403112 -0.00070732006 0.0050164166 -13.453081 0 315500 -13.453081 -13.453081 -0.0025088104 0.0010801589 -0.0028502843 -0.0057563058 -13.453081 0 315600 -13.453081 -13.453081 0.0013608113 0.0017619532 0.00048638688 0.0018340939 -13.453081 0 315700 -13.453081 -13.453081 4.4877061e-05 3.8133925e-05 2.4027305e-05 7.2469954e-05 -13.453081 0 315800 -13.453081 -13.453081 1.0190733e-06 8.7448084e-07 1.4733852e-06 7.0935373e-07 -13.453081 0 315900 -13.453081 -13.453081 5.1260683e-08 7.3717337e-08 1.546442e-07 -7.457949e-08 -13.453081 0 316000 -13.453081 -13.453081 1.9070308e-10 2.1070714e-09 4.0280656e-09 -5.5630277e-09 -13.453081 0 316089 -13.453081 -13.453081 1.9082983e-10 7.3577604e-10 9.5045363e-12 -1.7279109e-10 -13.453081 0 Loop time of 9.00246 on 1 procs for 1161 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4529749545 -13.4530807171 -13.4530807171 Force two-norm initial, final = 0.0480372 2.59019e-12 Force max component initial, final = 0.0459931 2.38943e-12 Final line search alpha, max atom move = 1 2.38943e-12 Iterations, force evaluations = 1161 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7223 | 8.7223 | 8.7223 | 0.0 | 96.89 Neigh | 0.0078013 | 0.0078013 | 0.0078013 | 0.0 | 0.09 Comm | 0.069279 | 0.069279 | 0.069279 | 0.0 | 0.77 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0020394 | 0.0020394 | 0.0020394 | 0.0 | 0.02 Other | | 0.2008 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 316089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316089 -13.451282 -13.451282 2.9357131 -1.2583185 1.4114309 8.6540269 -13.451282 0 316100 -13.451313 -13.451313 1.3970744 4.0956016 0.88736517 -0.79174359 -13.451313 0 316200 -13.451321 -13.451321 -0.22220293 -0.25601438 -0.37873103 -0.031863364 -13.451321 0 316300 -13.451322 -13.451322 -0.013415269 0.015320618 -0.031189067 -0.024377357 -13.451322 0 316400 -13.451322 -13.451322 -0.015889968 -0.016837565 -0.015777074 -0.015055264 -13.451322 0 316500 -13.451322 -13.451322 0.012557058 0.0053244532 0.017425144 0.014921577 -13.451322 0 316600 -13.451322 -13.451322 -0.0040056969 -0.0065967384 -0.0066197718 0.0011994195 -13.451322 0 316700 -13.451322 -13.451322 -2.1104784e-05 -5.7022623e-05 -9.6400745e-05 9.0109017e-05 -13.451322 0 316729 -13.451322 -13.451322 8.3552483e-05 -8.828124e-05 -0.0002580636 0.00059700229 -13.451322 0 Loop time of 4.96088 on 1 procs for 640 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 = -13.4512818877 -13.4513220984 -13.4513220984 Force two-norm initial, final = 0.0293004 2.34168e-06 Force max component initial, final = 0.0281032 1.9387e-06 Final line search alpha, max atom move = 1 1.9387e-06 Iterations, force evaluations = 640 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7999 | 4.7999 | 4.7999 | 0.0 | 96.75 Neigh | 0.010658 | 0.010658 | 0.010658 | 0.0 | 0.21 Comm | 0.038453 | 0.038453 | 0.038453 | 0.0 | 0.78 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.02 Other | | 0.1105 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 316729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316729 -13.450684 -13.450684 0.83201447 -0.75199428 0.35571526 2.8923224 -13.450684 0 316800 -13.450689 -13.450689 0.15911672 0.27083246 0.12546242 0.081055281 -13.450689 0 316900 -13.450689 -13.450689 -0.013155355 -0.039286901 0.034934853 -0.035114017 -13.450689 0 317000 -13.450689 -13.450689 0.0093111602 0.020346088 9.4586844e-06 0.0075779338 -13.450689 0 317100 -13.450689 -13.450689 0.0083037808 -0.00726313 0.031215467 0.00095900517 -13.450689 0 317200 -13.450689 -13.450689 0.0013757391 0.0010957439 0.0025784658 0.00045300769 -13.450689 0 317300 -13.450689 -13.450689 -7.6858105e-05 -1.1952891e-05 -0.0001116614 -0.00010696003 -13.450689 0 317400 -13.450689 -13.450689 -0.00011941132 0.00024333431 -0.00032103248 -0.00028053579 -13.450689 0 317500 -13.450689 -13.450689 6.1817453e-05 7.6545913e-05 7.4260373e-05 3.4646072e-05 -13.450689 0 317600 -13.450689 -13.450689 9.2211711e-08 1.7362041e-07 1.2732622e-07 -2.4311493e-08 -13.450689 0 317700 -13.450689 -13.450689 -6.6701605e-09 1.5462642e-08 4.0661892e-09 -3.9539312e-08 -13.450689 0 317727 -13.450689 -13.450689 7.9563057e-10 5.8099522e-10 -9.0427647e-10 2.710173e-09 -13.450689 0 Loop time of 7.73905 on 1 procs for 998 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 = -13.4506844762 -13.4506894597 -13.4506894597 Force two-norm initial, final = 0.00997329 9.47816e-12 Force max component initial, final = 0.00939361 8.80198e-12 Final line search alpha, max atom move = 1 8.80198e-12 Iterations, force evaluations = 998 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4994 | 7.4994 | 7.4994 | 0.0 | 96.90 Neigh | 0.0047297 | 0.0047297 | 0.0047297 | 0.0 | 0.06 Comm | 0.059128 | 0.059128 | 0.059128 | 0.0 | 0.76 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0017955 | 0.0017955 | 0.0017955 | 0.0 | 0.02 Other | | 0.1736 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317727 -13.451179 -13.451179 -0.60191628 0.5425585 -0.23834313 -2.1099642 -13.451179 0 317800 -13.451182 -13.451182 -0.010899551 -0.0083803899 0.004101191 -0.028419454 -13.451182 0 317900 -13.451182 -13.451182 -0.0054812808 -0.0091957066 0.0072500551 -0.014498191 -13.451182 0 318000 -13.451182 -13.451182 0.00090471932 0.00032594825 0.0020716355 0.00031657415 -13.451182 0 318100 -13.451182 -13.451182 0.0069427961 0.009330222 0.0084103898 0.0030877765 -13.451182 0 318200 -13.451182 -13.451182 -8.4039544e-05 -5.2293044e-05 -2.7340839e-05 -0.00017248475 -13.451182 0 318300 -13.451182 -13.451182 -7.5762364e-07 -3.1350263e-06 -1.396886e-06 2.2590414e-06 -13.451182 0 318308 -13.451182 -13.451182 -1.8153128e-05 2.7691094e-06 -1.6322083e-05 -4.090641e-05 -13.451182 0 Loop time of 4.45651 on 1 procs for 581 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 = -13.4511794601 -13.4511822043 -13.4511822043 Force two-norm initial, final = 0.00726517 1.43837e-07 Force max component initial, final = 0.00685292 1.3286e-07 Final line search alpha, max atom move = 1 1.3286e-07 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.32 | 4.32 | 4.32 | 0.0 | 96.94 Neigh | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 0.04 Comm | 0.034207 | 0.034207 | 0.034207 | 0.0 | 0.77 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.02 Other | | 0.09946 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 318308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318308 -13.452771 -13.452771 -2.6156065 1.2901793 -1.1722711 -7.9647276 -13.452771 0 318400 -13.452804 -13.452804 0.040164645 0.056011876 0.0017420136 0.062740045 -13.452804 0 318500 -13.452804 -13.452804 -0.017812934 -0.020552285 -0.027235695 -0.0056508216 -13.452804 0 318600 -13.452804 -13.452804 -0.0031171793 0.0068355234 0.0047675794 -0.020954641 -13.452804 0 318700 -13.452804 -13.452804 0.0097118466 0.019326826 0.012173203 -0.0023644897 -13.452804 0 318800 -13.452804 -13.452804 -0.0042674551 -0.0053602851 -0.0041125845 -0.0033294958 -13.452804 0 318900 -13.452804 -13.452804 0.0028957812 0.0015055667 0.0029923816 0.0041893954 -13.452804 0 319000 -13.452804 -13.452804 -0.0001585588 3.291697e-05 -6.8476273e-05 -0.0004401171 -13.452804 0 319022 -13.452804 -13.452804 4.9904598e-07 1.4982614e-06 -1.6021289e-06 1.6010054e-06 -13.452804 0 Loop time of 5.48443 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4527707613 -13.4528035997 -13.4528035997 Force two-norm initial, final = 0.0269213 8.2882e-08 Force max component initial, final = 0.0258678 1.59525e-08 Final line search alpha, max atom move = 0.5 7.97624e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3095 | 5.3095 | 5.3095 | 0.0 | 96.81 Neigh | 0.0066378 | 0.0066378 | 0.0066378 | 0.0 | 0.12 Comm | 0.042624 | 0.042624 | 0.042624 | 0.0 | 0.78 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.02 Other | | 0.1242 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319022 -13.455449 -13.455449 -4.2380845 1.8998054 -2.0525387 -12.56152 -13.455449 0 319100 -13.455538 -13.455538 0.24093442 0.22897863 0.10865642 0.3851682 -13.455538 0 319200 -13.455539 -13.455539 -0.0087183252 -0.11695146 0.033387373 0.057409111 -13.455539 0 319300 -13.455539 -13.455539 -0.035364661 -0.00026801404 0.043114253 -0.14894022 -13.455539 0 319400 -13.45554 -13.45554 -0.031405768 -0.031627046 -0.030291443 -0.032298815 -13.45554 0 319500 -13.45554 -13.45554 -0.010707911 -0.0096760037 -0.0091733835 -0.013274346 -13.45554 0 319600 -13.45554 -13.45554 0.00015168769 0.0019340382 0.00091550058 -0.0023944757 -13.45554 0 319700 -13.45554 -13.45554 0.0015708587 0.0011951942 0.0021774267 0.001339955 -13.45554 0 319800 -13.45554 -13.45554 -2.0608761e-06 1.2388993e-05 9.0778548e-06 -2.7649476e-05 -13.45554 0 319900 -13.45554 -13.45554 -6.2582482e-07 -3.1843288e-07 -8.6037217e-07 -6.9866942e-07 -13.45554 0 320000 -13.45554 -13.45554 -3.2785623e-08 -4.4034038e-08 -2.2930212e-08 -3.1392617e-08 -13.45554 0 320100 -13.45554 -13.45554 -3.3823843e-10 5.1471024e-09 1.0055784e-10 -6.2623755e-09 -13.45554 0 320187 -13.45554 -13.45554 4.6568805e-09 6.8533242e-09 8.6332553e-09 -1.5159381e-09 -13.45554 0 Loop time of 8.81744 on 1 procs for 1165 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 = -13.4554492828 -13.4555395349 -13.4555395349 Force two-norm initial, final = 0.0425672 3.6199e-11 Force max component initial, final = 0.0407932 2.80321e-11 Final line search alpha, max atom move = 1 2.80321e-11 Iterations, force evaluations = 1165 2327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5345 | 8.5345 | 8.5345 | 0.0 | 96.79 Neigh | 0.016608 | 0.016608 | 0.016608 | 0.0 | 0.19 Comm | 0.067989 | 0.067989 | 0.067989 | 0.0 | 0.77 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0021524 | 0.0021524 | 0.0021524 | 0.0 | 0.02 Other | | 0.1958 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 320187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320187 -13.459179 -13.459179 -5.8832269 2.5125664 -2.9198048 -17.242442 -13.459179 0 320200 -13.459321 -13.459321 0.50708079 0.47416957 0.58278826 0.46428454 -13.459321 0 320300 -13.459352 -13.459352 -0.010594231 -0.032549991 0.019828611 -0.019061315 -13.459352 0 320400 -13.459352 -13.459352 -0.021914539 -0.020273209 -0.045837023 0.00036661461 -13.459352 0 320500 -13.459352 -13.459352 -0.0087810967 -0.01909984 -0.0081004214 0.00085697124 -13.459352 0 320600 -13.459352 -13.459352 -0.012491059 -0.011982722 -0.010705231 -0.014785226 -13.459352 0 320700 -13.459352 -13.459352 -9.045821e-05 -0.00014706021 -4.8745382e-05 -7.5569033e-05 -13.459352 0 320800 -13.459352 -13.459352 2.0661299e-07 7.2862423e-06 -3.0049882e-06 -3.6614151e-06 -13.459352 0 320900 -13.459352 -13.459352 1.0307374e-06 8.3656137e-07 8.07514e-07 1.4481367e-06 -13.459352 0 321000 -13.459352 -13.459352 -1.0609005e-06 -1.5803634e-06 -5.8189406e-07 -1.0204441e-06 -13.459352 0 321100 -13.459352 -13.459352 2.766806e-07 1.3309763e-07 4.6201594e-07 2.3492822e-07 -13.459352 0 321200 -13.459352 -13.459352 -3.5351301e-08 -6.1372247e-08 -3.5658444e-08 -9.0232115e-09 -13.459352 0 321245 -13.459352 -13.459352 2.3433277e-09 2.4009992e-09 2.3280965e-09 2.3008876e-09 -13.459352 0 Loop time of 8.20067 on 1 procs for 1058 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4591785202 -13.459351863 -13.459351863 Force two-norm initial, final = 0.0584357 1.5563e-11 Force max component initial, final = 0.0559852 7.79382e-12 Final line search alpha, max atom move = 0.5 3.89691e-12 Iterations, force evaluations = 1058 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9385 | 7.9385 | 7.9385 | 0.0 | 96.80 Neigh | 0.017397 | 0.017397 | 0.017397 | 0.0 | 0.21 Comm | 0.062327 | 0.062327 | 0.062327 | 0.0 | 0.76 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.02 Other | | 0.1803 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 321245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321245 -13.463898 -13.463898 -7.2137164 3.3244844 -3.6900485 -21.275585 -13.463898 0 321300 -13.464157 -13.464157 -0.02816472 -0.22359042 0.044527687 0.094568575 -13.464157 0 321400 -13.464168 -13.464168 -0.10383201 -0.081695006 -0.12282554 -0.10697549 -13.464168 0 321500 -13.464168 -13.464168 0.015417685 0.047644722 0.019724844 -0.021116511 -13.464168 0 321600 -13.464168 -13.464168 0.0022792109 0.0024055494 0.0021773951 0.0022546882 -13.464168 0 321700 -13.464168 -13.464168 0.0023628184 0.0053030073 7.2627069e-05 0.0017128209 -13.464168 0 321800 -13.464168 -13.464168 0.00022431468 -0.00023182951 -0.00021811182 0.0011228854 -13.464168 0 321900 -13.464168 -13.464168 7.0986972e-06 -4.1671635e-05 8.1254242e-06 5.4842303e-05 -13.464168 0 321951 -13.464168 -13.464168 -5.9733487e-08 1.0569928e-07 2.9776689e-07 -5.8266663e-07 -13.464168 0 Loop time of 5.51433 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4638979106 -13.4641683731 -13.4641683731 Force two-norm initial, final = 0.0722621 1.04655e-07 Force max component initial, final = 0.0690649 2.02974e-08 Final line search alpha, max atom move = 0.5 1.01487e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3335 | 5.3335 | 5.3335 | 0.0 | 96.72 Neigh | 0.018732 | 0.018732 | 0.018732 | 0.0 | 0.34 Comm | 0.04125 | 0.04125 | 0.04125 | 0.0 | 0.75 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.02 Other | | 0.1195 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321951 -13.469455 -13.469455 -8.3161072 3.9485912 -4.4486917 -24.448221 -13.469455 0 322000 -13.469797 -13.469797 -0.10768095 0.030039966 -0.12107731 -0.23200551 -13.469797 0 322100 -13.469819 -13.469819 0.24427212 0.92743682 -0.30870866 0.1140882 -13.469819 0 322200 -13.46982 -13.46982 0.029704527 -0.13872863 0.039852276 0.18798994 -13.46982 0 322300 -13.46982 -13.46982 -0.026944567 -0.032214001 -0.0062473317 -0.042372369 -13.46982 0 322400 -13.46982 -13.46982 0.00028918288 -0.0037795517 0.0037541928 0.00089290761 -13.46982 0 322500 -13.46982 -13.46982 -0.00071497047 -0.0086794152 0.0058812261 0.00065327768 -13.46982 0 322600 -13.46982 -13.46982 -0.00024324946 -0.00074013654 5.8930468e-05 -4.8542315e-05 -13.46982 0 322657 -13.46982 -13.46982 -5.3443062e-08 7.9912215e-07 -6.0653622e-07 -3.5291512e-07 -13.46982 0 Loop time of 5.52982 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4694548245 -13.4698198585 -13.4698198585 Force two-norm initial, final = 0.0832175 1.09078e-07 Force max component initial, final = 0.079342 2.35251e-08 Final line search alpha, max atom move = 0.5 1.17625e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3328 | 5.3328 | 5.3328 | 0.0 | 96.44 Neigh | 0.029114 | 0.029114 | 0.029114 | 0.0 | 0.53 Comm | 0.043951 | 0.043951 | 0.043951 | 0.0 | 0.79 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.02 Other | | 0.1224 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322657 -13.475552 -13.475552 -8.9229599 4.5608935 -5.1755556 -26.154218 -13.475552 0 322700 -13.475953 -13.475953 -0.22915235 0.48091757 0.25252029 -1.4208949 -13.475953 0 322800 -13.475978 -13.475978 0.06345492 0.13204295 -0.011435603 0.069757414 -13.475978 0 322900 -13.475979 -13.475979 -0.099893123 -0.22879926 -0.069033144 -0.0018469609 -13.475979 0 323000 -13.475979 -13.475979 -0.0014799183 0.0034218184 0.029767204 -0.037628778 -13.475979 0 323100 -13.475979 -13.475979 -0.0005394038 -0.00036856658 -0.00077761191 -0.00047203293 -13.475979 0 323147 -13.475979 -13.475979 0.00028002065 0.00067796961 -0.00014195595 0.00030404829 -13.475979 0 Loop time of 3.80443 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.475552281 -13.4759786705 -13.4759786705 Force two-norm initial, final = 0.0894459 2.55086e-06 Force max component initial, final = 0.0848516 2.19852e-06 Final line search alpha, max atom move = 1 2.19852e-06 Iterations, force evaluations = 490 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6496 | 3.6496 | 3.6496 | 0.0 | 95.93 Neigh | 0.037463 | 0.037463 | 0.037463 | 0.0 | 0.98 Comm | 0.031732 | 0.031732 | 0.031732 | 0.0 | 0.83 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.02 Other | | 0.08459 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 323147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323147 -13.481656 -13.481656 -8.9735915 4.9033883 -5.7816957 -26.042467 -13.481656 0 323200 -13.482057 -13.482057 0.46499901 0.63103643 1.027134 -0.26317343 -13.482057 0 323300 -13.482062 -13.482062 0.38696654 0.42546531 0.64644217 0.088992144 -13.482062 0 323400 -13.482064 -13.482064 0.16617937 0.052088755 0.27664918 0.16980018 -13.482064 0 323500 -13.482068 -13.482068 0.58875037 1.4452627 0.53311547 -0.21212708 -13.482068 0 323600 -13.482073 -13.482073 -0.03041536 -0.084074279 0.0080097879 -0.01518159 -13.482073 0 323700 -13.482074 -13.482074 -0.015848041 0.012567732 -0.066411621 0.0062997673 -13.482074 0 323800 -13.482074 -13.482074 -0.038559266 -0.039618989 0.017240942 -0.093299752 -13.482074 0 323900 -13.482074 -13.482074 0.030958042 0.00946876 0.02208646 0.061318907 -13.482074 0 324000 -13.482074 -13.482074 0.00037445006 0.00065811896 0.0007772561 -0.00031202487 -13.482074 0 324100 -13.482074 -13.482074 0.00026505918 0.0002959828 0.00018365177 0.00031554298 -13.482074 0 324200 -13.482074 -13.482074 2.5077844e-05 2.3169163e-05 2.7474671e-05 2.4589699e-05 -13.482074 0 324204 -13.482074 -13.482074 -2.3534408e-08 -8.8742227e-08 1.2881333e-06 -1.2699943e-06 -13.482074 0 Loop time of 8.16449 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4816558767 -13.482073812 -13.482073812 Force two-norm initial, final = 0.0896136 9.40905e-08 Force max component initial, final = 0.084461 1.7684e-08 Final line search alpha, max atom move = 0.5 8.84198e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8866 | 7.8866 | 7.8866 | 0.0 | 96.60 Neigh | 0.032709 | 0.032709 | 0.032709 | 0.0 | 0.40 Comm | 0.062617 | 0.062617 | 0.062617 | 0.0 | 0.77 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.02 Other | | 0.1805 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 Neighbor list builds = 32 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 : 324204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324204 -13.486898 -13.486898 -7.3180865 5.4614417 -5.9366248 -21.479076 -13.486898 0 324300 -13.487185 -13.487185 0.14367252 0.32594995 0.1297678 -0.024700202 -13.487185 0 324400 -13.487193 -13.487193 0.01005862 -0.0047322655 0.0076873248 0.0272208 -13.487193 0 324500 -13.487193 -13.487193 -0.054416504 -0.021893356 -0.058393221 -0.082962937 -13.487193 0 324600 -13.487193 -13.487193 0.015244275 0.018353938 0.0088349407 0.018543946 -13.487193 0 324700 -13.487193 -13.487193 0.0021913591 0.0085963559 0.0062340184 -0.008256297 -13.487193 0 324800 -13.487193 -13.487193 -0.00039181986 -0.0003074289 -0.00027283976 -0.00059519093 -13.487193 0 324822 -13.487193 -13.487193 0.00013852047 0.00022245433 -6.2321286e-05 0.00025542838 -13.487193 0 Loop time of 4.80725 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4868981374 -13.4871928518 -13.4871928518 Force two-norm initial, final = 0.0757866 1.20169e-06 Force max component initial, final = 0.0696383 8.28192e-07 Final line search alpha, max atom move = 1 8.28192e-07 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6403 | 4.6403 | 4.6403 | 0.0 | 96.53 Neigh | 0.020754 | 0.020754 | 0.020754 | 0.0 | 0.43 Comm | 0.037418 | 0.037418 | 0.037418 | 0.0 | 0.78 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.02 Other | | 0.1075 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 324822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324822 -13.490074 -13.490074 -4.4652089 5.4815594 -5.6954885 -13.181698 -13.490074 0 324900 -13.490176 -13.490176 0.1678251 0.73251959 0.63331752 -0.8623618 -13.490176 0 325000 -13.490181 -13.490181 0.034443033 -0.40076464 -0.043498762 0.5475925 -13.490181 0 325100 -13.490181 -13.490181 0.043581082 0.11009795 0.026020543 -0.005375247 -13.490181 0 325200 -13.490181 -13.490181 0.042292343 -0.0083715801 0.063351627 0.071896984 -13.490181 0 325300 -13.490181 -13.490181 0.00052507774 0.000413221 0.000594646 0.00056736622 -13.490181 0 325400 -13.490181 -13.490181 7.4995976e-06 0.00032041672 0.0002037394 -0.00050165733 -13.490181 0 325500 -13.490181 -13.490181 -1.5564245e-05 -9.6899611e-06 -2.5482487e-05 -1.1520286e-05 -13.490181 0 325536 -13.490181 -13.490181 -7.9325791e-08 6.6624219e-08 -4.4694145e-07 1.4233986e-07 -13.490181 0 Loop time of 5.5407 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4900739588 -13.4901814741 -13.4901814741 Force two-norm initial, final = 0.0505827 1.57915e-08 Force max component initial, final = 0.042726 2.51784e-09 Final line search alpha, max atom move = 0.5 1.25892e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3384 | 5.3384 | 5.3384 | 0.0 | 96.35 Neigh | 0.031791 | 0.031791 | 0.031791 | 0.0 | 0.57 Comm | 0.044386 | 0.044386 | 0.044386 | 0.0 | 0.80 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.02 Other | | 0.1247 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 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 : 325536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325536 -13.489991 -13.489991 0.49114432 5.5352184 -4.7291261 0.66734072 -13.489991 0 325600 -13.489993 -13.489993 0.0030548542 -0.010209717 0.0056204576 0.013753822 -13.489993 0 325700 -13.489993 -13.489993 0.0022581896 -4.0636572e-06 0.0015109221 0.0052677104 -13.489993 0 325800 -13.489993 -13.489993 0.00043137755 0.00014990923 0.0005482849 0.00059593851 -13.489993 0 325891 -13.489993 -13.489993 -1.9892766e-08 -3.0142026e-09 -3.002456e-08 -2.6639535e-08 -13.489993 0 Loop time of 2.78057 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4899913461 -13.4899934791 -13.4899934791 Force two-norm initial, final = 0.0236959 7.78791e-09 Force max component initial, final = 0.0179387 1.93207e-09 Final line search alpha, max atom move = 0.5 9.66036e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6975 | 2.6975 | 2.6975 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021384 | 0.021384 | 0.021384 | 0.0 | 0.77 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.02 Other | | 0.06093 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325891 -13.486094 -13.486094 5.8714131 4.613617 -3.4977319 16.498354 -13.486094 0 325900 -13.486201 -13.486201 1.3461161 -0.17057433 3.2104797 0.99844295 -13.486201 0 326000 -13.486252 -13.486252 -0.084138857 -0.20729438 -0.032905683 -0.012216509 -13.486252 0 326100 -13.486252 -13.486252 -0.051831348 -0.11156453 0.0064609869 -0.050390503 -13.486252 0 326200 -13.486252 -13.486252 0.027010749 0.049870792 -0.0065056459 0.037667099 -13.486252 0 326300 -13.486252 -13.486252 -0.020996708 -0.033610253 0.030468705 -0.059848576 -13.486252 0 326400 -13.486252 -13.486252 0.0068903987 0.0034396999 0.010346097 0.0068853989 -13.486252 0 326500 -13.486252 -13.486252 -0.0027540228 -0.0029068632 -0.0036029182 -0.0017522871 -13.486252 0 326600 -13.486252 -13.486252 0.00027877891 0.00033856312 0.00022753334 0.00027024028 -13.486252 0 326700 -13.486252 -13.486252 -7.4903236e-05 5.0677425e-05 0.00031837271 -0.00059375984 -13.486252 0 326800 -13.486252 -13.486252 -1.1525674e-05 -1.6085661e-05 -1.5750557e-05 -2.7408051e-06 -13.486252 0 326894 -13.486252 -13.486252 -1.7221157e-07 -1.0578056e-08 3.0319971e-07 -8.0925635e-07 -13.486252 0 Loop time of 7.74898 on 1 procs for 1003 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 = -13.4860942642 -13.4862523876 -13.4862523876 Force two-norm initial, final = 0.0577917 3.05214e-09 Force max component initial, final = 0.0534691 2.62258e-09 Final line search alpha, max atom move = 1 2.62258e-09 Iterations, force evaluations = 1003 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4979 | 7.4979 | 7.4979 | 0.0 | 96.76 Neigh | 0.018967 | 0.018967 | 0.018967 | 0.0 | 0.24 Comm | 0.059193 | 0.059193 | 0.059193 | 0.0 | 0.76 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0018241 | 0.0018241 | 0.0018241 | 0.0 | 0.02 Other | | 0.1708 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 326894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326894 -13.478982 -13.478982 11.25417 3.3917128 -1.6811229 32.051921 -13.478982 0 326900 -13.479346 -13.479346 -5.5131738 -9.1912846 -12.059907 4.7116698 -13.479346 0 327000 -13.479524 -13.479524 0.0068364471 -0.13840334 -0.12063285 0.27954553 -13.479524 0 327100 -13.479526 -13.479526 0.0081632592 0.011503265 0.033935845 -0.020949333 -13.479526 0 327200 -13.479526 -13.479526 -0.015794368 -0.025349594 -0.015858728 -0.0061747833 -13.479526 0 327300 -13.479526 -13.479526 0.0016440055 -0.0044415835 -0.0060416494 0.015415249 -13.479526 0 327400 -13.479526 -13.479526 -0.0055518526 -0.01028005 -0.0084683928 0.0020928848 -13.479526 0 327500 -13.479526 -13.479526 -4.4399254e-05 -4.2050745e-05 -3.0705003e-05 -6.0442015e-05 -13.479526 0 327600 -13.479526 -13.479526 5.2641017e-08 3.389092e-08 6.1233838e-08 6.2798294e-08 -13.479526 0 327605 -13.479526 -13.479526 7.8170356e-10 -3.0962539e-08 1.656686e-07 -1.3236095e-07 -13.479526 0 Loop time of 5.64544 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4789818721 -13.4795264902 -13.4795264902 Force two-norm initial, final = 0.106813 1.28066e-09 Force max component initial, final = 0.103896 5.37208e-10 Final line search alpha, max atom move = 0.5 2.68604e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4417 | 5.4417 | 5.4417 | 0.0 | 96.39 Neigh | 0.030735 | 0.030735 | 0.030735 | 0.0 | 0.54 Comm | 0.044781 | 0.044781 | 0.044781 | 0.0 | 0.79 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.02 Other | | 0.1266 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 327605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327605 -13.470055 -13.470055 14.452846 1.6543568 -0.52946663 42.233648 -13.470055 0 327700 -13.470963 -13.470963 -3.0749148 -4.911667 -1.7725735 -2.5405038 -13.470963 0 327800 -13.47097 -13.47097 0.22746468 -0.02566597 -0.0174848 0.72554481 -13.47097 0 327900 -13.470971 -13.470971 -0.015411633 0.050828732 -0.093690597 -0.0033730338 -13.470971 0 328000 -13.470971 -13.470971 -0.0066119122 -0.0064990807 -0.0050808599 -0.0082557958 -13.470971 0 328100 -13.470971 -13.470971 -6.2263341e-05 -0.0023100077 -0.0051262113 0.007249429 -13.470971 0 328200 -13.470971 -13.470971 0.0045971473 0.0065699779 0.0079905574 -0.00076909333 -13.470971 0 328300 -13.470971 -13.470971 -7.5192188e-05 -5.1166639e-05 -6.1420736e-05 -0.00011298919 -13.470971 0 328311 -13.470971 -13.470971 -9.6997858e-08 -5.258054e-06 6.1638997e-06 -1.1968392e-06 -13.470971 0 Loop time of 5.48081 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4700553626 -13.4709707464 -13.4709707464 Force two-norm initial, final = 0.139971 1.6161e-07 Force max component initial, final = 0.136947 3.99225e-08 Final line search alpha, max atom move = 0.5 1.99612e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2751 | 5.2751 | 5.2751 | 0.0 | 96.25 Neigh | 0.038954 | 0.038954 | 0.038954 | 0.0 | 0.71 Comm | 0.044331 | 0.044331 | 0.044331 | 0.0 | 0.81 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.02 Other | | 0.1209 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 328311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328311 -13.460655 -13.460655 15.915577 0.023771307 0.52210165 47.200859 -13.460655 0 328400 -13.46175 -13.46175 0.29976515 -1.523102 0.99614917 1.4262483 -13.46175 0 328500 -13.461756 -13.461756 0.025160373 0.20502499 -0.09466733 -0.03487654 -13.461756 0 328600 -13.461757 -13.461757 0.04433687 0.090167359 0.015466949 0.027376301 -13.461757 0 328700 -13.461757 -13.461757 -5.0809236e-06 -5.9826043e-05 0.00022976648 -0.00018518321 -13.461757 0 328800 -13.461757 -13.461757 -0.0010683564 0.00045933221 -0.00066356003 -0.0030008414 -13.461757 0 328900 -13.461757 -13.461757 -0.00054345091 -0.00069821156 -0.00049526655 -0.00043687461 -13.461757 0 329000 -13.461757 -13.461757 -1.0451133e-05 -0.00011956074 1.0111212e-05 7.809613e-05 -13.461757 0 329047 -13.461757 -13.461757 1.2720148e-08 -2.2771801e-07 2.3168212e-07 3.4196333e-08 -13.461757 0 Loop time of 5.66692 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4606553805 -13.4617568328 -13.4617568328 Force two-norm initial, final = 0.156301 3.86221e-09 Force max component initial, final = 0.153124 7.51946e-10 Final line search alpha, max atom move = 0.5 3.75973e-10 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4622 | 5.4622 | 5.4622 | 0.0 | 96.39 Neigh | 0.031205 | 0.031205 | 0.031205 | 0.0 | 0.55 Comm | 0.04531 | 0.04531 | 0.04531 | 0.0 | 0.80 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.02 Other | | 0.1266 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329047 -13.451649 -13.451649 15.591846 -1.5419521 1.008751 47.30874 -13.451649 0 329100 -13.452691 -13.452691 -2.1855064 -3.5595464 -4.2776098 1.2806369 -13.452691 0 329200 -13.452737 -13.452737 0.026167968 0.19543658 -0.38954695 0.27261428 -13.452737 0 329300 -13.45274 -13.45274 -0.26768279 -0.42754346 -0.17757017 -0.19793473 -13.45274 0 329400 -13.452741 -13.452741 0.087725618 -0.06341662 0.12663437 0.19995911 -13.452741 0 329500 -13.452741 -13.452741 -0.0044876731 -0.036832263 0.0016792464 0.021689998 -13.452741 0 329600 -13.452741 -13.452741 0.0087493117 -0.014627225 -0.039010891 0.079886051 -13.452741 0 329700 -13.452741 -13.452741 0.016844973 0.013902013 0.033467579 0.003165328 -13.452741 0 329800 -13.452741 -13.452741 0.00063462848 0.0039731963 0.0088445289 -0.01091384 -13.452741 0 329900 -13.452741 -13.452741 -0.0079826702 -0.0078463185 -0.0042589227 -0.011842769 -13.452741 0 330000 -13.452741 -13.452741 1.9251281e-05 1.1209469e-05 1.8335241e-05 2.8209133e-05 -13.452741 0 330100 -13.452741 -13.452741 -1.4302562e-06 -1.7509396e-06 -1.9785599e-06 -5.6126903e-07 -13.452741 0 330104 -13.452741 -13.452741 7.7879374e-10 8.1963235e-09 -6.3723619e-09 5.1241959e-10 -13.452741 0 Loop time of 8.12627 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4516491106 -13.4527410914 -13.4527410914 Force two-norm initial, final = 0.156773 1.4382e-09 Force max component initial, final = 0.153553 3.02267e-10 Final line search alpha, max atom move = 0.5 1.51134e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8441 | 7.8441 | 7.8441 | 0.0 | 96.53 Neigh | 0.035438 | 0.035438 | 0.035438 | 0.0 | 0.44 Comm | 0.063787 | 0.063787 | 0.063787 | 0.0 | 0.78 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.0019324 | 0.0019324 | 0.0019324 | 0.0 | 0.02 Other | | 0.1806 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 330104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330104 -13.443502 -13.443502 14.601635 -1.978367 1.1590201 44.624252 -13.443502 0 330200 -13.444439 -13.444439 -0.2530154 -0.70706717 -0.038820522 -0.013158499 -13.444439 0 330300 -13.444456 -13.444456 0.31061994 0.024668872 0.35741379 0.54977715 -13.444456 0 330400 -13.444456 -13.444456 0.046272576 -0.036931753 0.13600485 0.039744633 -13.444456 0 330500 -13.444456 -13.444456 -0.001240254 -0.0014562696 -0.0013310035 -0.00093348888 -13.444456 0 330600 -13.444456 -13.444456 2.3907522e-05 2.5094414e-05 0.00014168796 -9.5059805e-05 -13.444456 0 330700 -13.444456 -13.444456 5.9853159e-06 4.5982298e-06 7.7821485e-06 5.5755695e-06 -13.444456 0 330779 -13.444456 -13.444456 1.6310454e-06 -1.1227618e-07 -1.4344865e-06 6.4398987e-06 -13.444456 0 Loop time of 5.14077 on 1 procs for 675 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 = -13.4435015843 -13.444456237 -13.444456237 Force two-norm initial, final = 0.147934 2.15617e-08 Force max component initial, final = 0.144917 2.09128e-08 Final line search alpha, max atom move = 1 2.09128e-08 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9387 | 4.9387 | 4.9387 | 0.0 | 96.07 Neigh | 0.046589 | 0.046589 | 0.046589 | 0.0 | 0.91 Comm | 0.041253 | 0.041253 | 0.041253 | 0.0 | 0.80 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.02 Other | | 0.113 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 330779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330779 -13.436384 -13.436384 12.994981 -2.2760507 1.2143715 40.046623 -13.436384 0 330800 -13.437065 -13.437065 1.85901 2.359266 1.968857 1.2489072 -13.437065 0 330900 -13.437147 -13.437147 0.47169061 0.33615559 0.64492476 0.43399147 -13.437147 0 331000 -13.437151 -13.437151 0.048223434 0.11025763 0.033794996 0.00061767657 -13.437151 0 331100 -13.437151 -13.437151 -0.0011311198 -0.012556301 -0.0072903574 0.016453299 -13.437151 0 331200 -13.437151 -13.437151 0.00052804939 0.00018608348 0.0005595472 0.00083851748 -13.437151 0 331300 -13.437151 -13.437151 -2.8530023e-06 -1.1810475e-05 4.7045757e-07 2.7810099e-06 -13.437151 0 331400 -13.437151 -13.437151 6.3020951e-09 -3.5313146e-08 6.5152882e-08 -1.0933451e-08 -13.437151 0 331490 -13.437151 -13.437151 3.3937265e-11 4.4644557e-12 1.2038429e-10 -2.3036949e-11 -13.437151 0 Loop time of 5.54586 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4363839897 -13.4371509721 -13.4371509721 Force two-norm initial, final = 0.132852 2.68572e-12 Force max component initial, final = 0.130117 6.05798e-13 Final line search alpha, max atom move = 0.5 3.02899e-13 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3447 | 5.3447 | 5.3447 | 0.0 | 96.37 Neigh | 0.031124 | 0.031124 | 0.031124 | 0.0 | 0.56 Comm | 0.04363 | 0.04363 | 0.04363 | 0.0 | 0.79 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.02 Other | | 0.1249 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 28 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 : 331490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331490 -13.430345 -13.430345 10.957395 -2.634503 1.0704979 34.43619 -13.430345 0 331500 -13.430784 -13.430784 -8.4885858 -13.509361 -17.316619 5.3602228 -13.430784 0 331600 -13.430914 -13.430914 0.0021500744 -0.029840065 -0.17138166 0.20767195 -13.430914 0 331700 -13.430917 -13.430917 0.020769128 -0.024979183 0.052385157 0.03490141 -13.430917 0 331800 -13.430917 -13.430917 -3.7231511e-05 -0.00032215294 6.8882143e-05 0.00014157627 -13.430917 0 331900 -13.430917 -13.430917 0.00011272206 0.0002025663 0.00020015935 -6.4559482e-05 -13.430917 0 332000 -13.430917 -13.430917 3.9100564e-05 9.4815715e-05 9.7941689e-05 -7.5455713e-05 -13.430917 0 332100 -13.430917 -13.430917 2.758292e-06 2.4777846e-05 2.4091326e-05 -4.0594296e-05 -13.430917 0 332200 -13.430917 -13.430917 -6.5659246e-07 -2.8032319e-07 -1.2660723e-06 -4.2338185e-07 -13.430917 0 332300 -13.430917 -13.430917 -1.3223772e-07 -8.2782626e-09 -2.3548796e-07 -1.5294692e-07 -13.430917 0 332400 -13.430917 -13.430917 -7.0207059e-09 2.188586e-09 -1.0000386e-08 -1.3250318e-08 -13.430917 0 332500 -13.430917 -13.430917 -4.7454882e-10 -1.0581152e-09 -2.0822063e-10 -1.5731059e-10 -13.430917 0 332559 -13.430917 -13.430917 3.7140995e-11 3.3746857e-11 8.3731342e-12 6.9302994e-11 -13.430917 0 Loop time of 8.2 on 1 procs for 1069 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 = -13.4303454431 -13.43091669 -13.43091669 Force two-norm initial, final = 0.114397 3.44078e-13 Force max component initial, final = 0.111941 2.25279e-13 Final line search alpha, max atom move = 1 2.25279e-13 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9141 | 7.9141 | 7.9141 | 0.0 | 96.51 Neigh | 0.037721 | 0.037721 | 0.037721 | 0.0 | 0.46 Comm | 0.06429 | 0.06429 | 0.06429 | 0.0 | 0.78 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0019994 | 0.0019994 | 0.0019994 | 0.0 | 0.02 Other | | 0.1816 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332559 -13.425381 -13.425381 9.0376595 -2.4557702 0.99192409 28.576825 -13.425381 0 332600 -13.425756 -13.425756 0.21630214 0.24944152 0.24882618 0.15063873 -13.425756 0 332700 -13.425774 -13.425774 -0.011455693 0.05605311 -0.27328692 0.18286674 -13.425774 0 332800 -13.425775 -13.425775 -0.15296171 -0.12962379 -0.029519282 -0.29974205 -13.425775 0 332900 -13.425776 -13.425776 -0.20604235 -0.21382377 -0.31652451 -0.087778762 -13.425776 0 333000 -13.425778 -13.425778 0.012194812 -0.0043004919 0.011882406 0.029002521 -13.425778 0 333100 -13.425778 -13.425778 -0.0002079458 -0.00012157745 -0.00039793532 -0.00010432463 -13.425778 0 333191 -13.425778 -13.425778 -4.2121055e-05 -2.8198172e-05 -2.9543995e-05 -6.8620997e-05 -13.425778 0 Loop time of 4.81448 on 1 procs for 632 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 = -13.4253808207 -13.4257777704 -13.4257777704 Force two-norm initial, final = 0.0950168 2.63141e-07 Force max component initial, final = 0.0929322 2.23156e-07 Final line search alpha, max atom move = 1 2.23156e-07 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6498 | 4.6498 | 4.6498 | 0.0 | 96.58 Neigh | 0.017787 | 0.017787 | 0.017787 | 0.0 | 0.37 Comm | 0.038505 | 0.038505 | 0.038505 | 0.0 | 0.80 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.03 Other | | 0.107 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48079 ave 48079 max 48079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48079 Ave neighs/atom = 414.474 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 : 333191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333191 -13.421461 -13.421461 7.0412101 -2.0804554 0.65380139 22.550284 -13.421461 0 333200 -13.42163 -13.42163 2.7203685 4.3515369 4.2069763 -0.39740778 -13.42163 0 333300 -13.421713 -13.421713 -0.14138292 0.013041039 -0.11763987 -0.31954992 -13.421713 0 333400 -13.421713 -13.421713 -0.023088055 -0.054228215 -0.038629452 0.023593503 -13.421713 0 333500 -13.421713 -13.421713 0.00019386015 0.00025227202 0.00070718632 -0.00037787788 -13.421713 0 333546 -13.421713 -13.421713 -9.9827936e-07 8.2524421e-06 1.8480555e-07 -1.1432086e-05 -13.421713 0 Loop time of 2.73859 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4214609731 -13.4217131918 -13.4217131918 Force two-norm initial, final = 0.0750204 8.22609e-07 Force max component initial, final = 0.0733597 1.57107e-07 Final line search alpha, max atom move = 0.5 7.85536e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6369 | 2.6369 | 2.6369 | 0.0 | 96.29 Neigh | 0.01879 | 0.01879 | 0.01879 | 0.0 | 0.69 Comm | 0.022095 | 0.022095 | 0.022095 | 0.0 | 0.81 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.02 Other | | 0.05999 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333546 -13.418549 -13.418549 5.1790786 -1.7103319 0.53798557 16.709582 -13.418549 0 333600 -13.418687 -13.418687 -0.0049318834 -0.44198581 0.0041258108 0.42306435 -13.418687 0 333700 -13.41869 -13.41869 0.016398094 0.022781142 0.00032223291 0.026090907 -13.41869 0 333800 -13.41869 -13.41869 0.0045276344 0.0064145224 0.0018054358 0.005362945 -13.41869 0 333900 -13.41869 -13.41869 -1.4453184e-07 -1.5335479e-07 -2.5771077e-08 -2.5446964e-07 -13.41869 0 333906 -13.41869 -13.41869 -2.6879478e-07 1.3954974e-05 -1.2773253e-05 -1.9881061e-06 -13.41869 0 Loop time of 2.81593 on 1 procs for 360 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4185492454 -13.4186898693 -13.4186898693 Force two-norm initial, final = 0.0556552 7.19868e-08 Force max component initial, final = 0.0543744 4.54212e-08 Final line search alpha, max atom move = 0.5 2.27106e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7098 | 2.7098 | 2.7098 | 0.0 | 96.23 Neigh | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.74 Comm | 0.022482 | 0.022482 | 0.022482 | 0.0 | 0.80 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.02 Other | | 0.06209 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 333906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333906 -13.416611 -13.416611 3.6013709 -0.97327335 0.42134832 11.356038 -13.416611 0 334000 -13.416674 -13.416674 0.10392846 0.036948138 -0.029146912 0.30398417 -13.416674 0 334100 -13.416675 -13.416675 -0.035037387 -0.088856122 0.041424266 -0.057680305 -13.416675 0 334200 -13.416675 -13.416675 0.10227236 0.1909238 0.051227316 0.064665954 -13.416675 0 334300 -13.416675 -13.416675 -0.00041516641 0.0036200004 -0.0063463751 0.0014808754 -13.416675 0 334400 -13.416675 -13.416675 8.8885562e-05 0.00084609733 0.0018329307 -0.0024123713 -13.416675 0 334500 -13.416675 -13.416675 -0.00079393139 -0.00039364889 -0.0008839296 -0.0011042157 -13.416675 0 334600 -13.416675 -13.416675 -9.7215623e-05 -0.00053272795 0.00018827407 5.2807012e-05 -13.416675 0 334612 -13.416675 -13.416675 -3.8792272e-08 -6.1180606e-07 2.0249269e-07 2.9293655e-07 -13.416675 0 Loop time of 5.47146 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4166107421 -13.4166747905 -13.4166747905 Force two-norm initial, final = 0.0377489 1.09878e-07 Force max component initial, final = 0.0369613 2.50797e-08 Final line search alpha, max atom move = 0.5 1.25399e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2909 | 5.2909 | 5.2909 | 0.0 | 96.70 Neigh | 0.01411 | 0.01411 | 0.01411 | 0.0 | 0.26 Comm | 0.043071 | 0.043071 | 0.043071 | 0.0 | 0.79 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.02 Other | | 0.1219 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 334612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334612 -13.415632 -13.415632 1.7355346 -0.62664704 0.15048269 5.6827681 -13.415632 0 334700 -13.415648 -13.415648 0.075472175 0.10237274 -0.0088819318 0.13292572 -13.415648 0 334800 -13.415648 -13.415648 0.042359584 0.049460012 0.066481838 0.011136903 -13.415648 0 334900 -13.415649 -13.415649 0.083741828 -0.021882979 0.18203696 0.091071505 -13.415649 0 335000 -13.415649 -13.415649 -0.013195339 -0.037624145 -0.048851873 0.046890001 -13.415649 0 335100 -13.415649 -13.415649 -0.0095366746 -0.0004754474 -0.0035325156 -0.024602061 -13.415649 0 335200 -13.415649 -13.415649 0.0058471072 0.0067226029 0.0080959376 0.0027227811 -13.415649 0 335300 -13.415649 -13.415649 -0.0004562952 -0.0038741168 -0.0020340581 0.0045392893 -13.415649 0 335400 -13.415649 -13.415649 -0.00021447263 0.00040952465 -0.00019542443 -0.00085751811 -13.415649 0 335444 -13.415649 -13.415649 -1.7473487e-06 1.7116107e-06 -2.0393556e-05 1.3439899e-05 -13.415649 0 Loop time of 6.43679 on 1 procs for 832 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 = -13.4156322386 -13.4156488551 -13.4156488551 Force two-norm initial, final = 0.0189366 1.5357e-07 Force max component initial, final = 0.0184989 6.63908e-08 Final line search alpha, max atom move = 1 6.63908e-08 Iterations, force evaluations = 832 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2342 | 6.2342 | 6.2342 | 0.0 | 96.85 Neigh | 0.0059991 | 0.0059991 | 0.0059991 | 0.0 | 0.09 Comm | 0.050211 | 0.050211 | 0.050211 | 0.0 | 0.78 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.02 Other | | 0.1446 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 335444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335444 -13.41559 -13.41559 0.17839635 0.11501202 0.015140134 0.40503689 -13.41559 0 335500 -13.41559 -13.41559 -0.0019265357 -0.0018027027 -0.0030661968 -0.00091070754 -13.41559 0 335600 -13.41559 -13.41559 -0.00076239641 -0.00053725195 -0.0014716846 -0.00027825268 -13.41559 0 335700 -13.41559 -13.41559 -2.0156083e-05 -1.9671056e-05 -3.0173349e-05 -1.0623843e-05 -13.41559 0 335739 -13.41559 -13.41559 4.9512085e-07 2.0505485e-06 1.2351684e-07 -6.8870279e-07 -13.41559 0 Loop time of 2.28742 on 1 procs for 295 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 = -13.4155895636 -13.4155896418 -13.4155896418 Force two-norm initial, final = 0.00139027 7.44844e-09 Force max component initial, final = 0.0013186 6.6756e-09 Final line search alpha, max atom move = 1 6.6756e-09 Iterations, force evaluations = 295 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2178 | 2.2178 | 2.2178 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017857 | 0.017857 | 0.017857 | 0.0 | 0.78 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.03 Other | | 0.05113 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335739 -13.416486 -13.416486 -1.4761116 0.58052889 -0.074721782 -4.934142 -13.416486 0 335800 -13.416498 -13.416498 0.0067742511 0.03711522 -0.3078167 0.29102423 -13.416498 0 335900 -13.416498 -13.416498 0.011299752 0.057499675 0.066589732 -0.090190151 -13.416498 0 336000 -13.416499 -13.416499 -0.0027956309 -0.012304967 -0.0048780157 0.0087960904 -13.416499 0 336100 -13.416499 -13.416499 0.0025092578 0.0016541826 0.0045891335 0.0012844574 -13.416499 0 336200 -13.416499 -13.416499 -9.0512313e-05 0.00098626478 -0.0011273992 -0.00013040252 -13.416499 0 336300 -13.416499 -13.416499 -0.00025268614 -0.00018583621 -0.00053499798 -3.7224227e-05 -13.416499 0 336400 -13.416499 -13.416499 -4.5729696e-05 -0.0003009963 -4.4759123e-05 0.00020856633 -13.416499 0 336445 -13.416499 -13.416499 -1.2362499e-07 -5.6967778e-07 9.1209473e-07 -7.1329191e-07 -13.416499 0 Loop time of 5.44972 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.416486097 -13.4164986394 -13.4164986394 Force two-norm initial, final = 0.016439 1.65337e-07 Force max component initial, final = 0.0160632 4.09107e-08 Final line search alpha, max atom move = 0.5 2.04553e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2823 | 5.2823 | 5.2823 | 0.0 | 96.93 Neigh | 0.0039098 | 0.0039098 | 0.0039098 | 0.0 | 0.07 Comm | 0.04107 | 0.04107 | 0.04107 | 0.0 | 0.75 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.02 Other | | 0.1209 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336445 -13.418335 -13.418335 -3.1349775 0.84072369 -0.33158581 -9.9140705 -13.418335 0 336500 -13.418387 -13.418387 -0.078361339 -0.053604173 -0.10921639 -0.072263458 -13.418387 0 336600 -13.418388 -13.418388 -0.0035497248 -0.011321659 -0.0033025829 0.0039750674 -13.418388 0 336700 -13.418388 -13.418388 -0.0080977458 -0.0060904665 -0.014181356 -0.0040214152 -13.418388 0 336800 -13.418388 -13.418388 0.00035122433 0.00030567446 0.00030099204 0.00044700649 -13.418388 0 336855 -13.418388 -13.418388 0.00023847752 0.00011010337 -0.00078626974 0.0013915989 -13.418388 0 Loop time of 3.16913 on 1 procs for 410 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 = -13.4183349066 -13.4183882065 -13.4183882065 Force two-norm initial, final = 0.0329629 6.69644e-06 Force max component initial, final = 0.0322734 4.53008e-06 Final line search alpha, max atom move = 1 4.53008e-06 Iterations, force evaluations = 410 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0625 | 3.0625 | 3.0625 | 0.0 | 96.63 Neigh | 0.011164 | 0.011164 | 0.011164 | 0.0 | 0.35 Comm | 0.024578 | 0.024578 | 0.024578 | 0.0 | 0.78 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.02 Other | | 0.07002 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336855 -13.421151 -13.421151 -4.6623661 1.3550346 -0.48520747 -14.856925 -13.421151 0 336900 -13.421269 -13.421269 0.083131646 0.068375269 0.10501395 0.076005723 -13.421269 0 337000 -13.421273 -13.421273 0.0021351708 -0.00039086976 -0.00085231773 0.0076487 -13.421273 0 337100 -13.421273 -13.421273 -0.0081404166 -0.0089974022 -0.0031785455 -0.012245302 -13.421273 0 337200 -13.421273 -13.421273 -0.0015254173 -0.003257166 0.00097114786 -0.0022902336 -13.421273 0 337300 -13.421273 -13.421273 0.00038536753 0.0003490735 0.00053993114 0.00026709794 -13.421273 0 337400 -13.421273 -13.421273 0.00095167378 0.0011646721 0.00020835857 0.0014819907 -13.421273 0 337500 -13.421273 -13.421273 1.9653761e-06 -1.0436997e-06 -9.1945104e-07 7.8592789e-06 -13.421273 0 337600 -13.421273 -13.421273 -4.258322e-07 -7.7885371e-07 -8.3357358e-07 3.3493067e-07 -13.421273 0 337700 -13.421273 -13.421273 -2.7335177e-08 -5.3818559e-08 -5.25942e-08 2.4407228e-08 -13.421273 0 337733 -13.421273 -13.421273 -1.1004683e-09 3.6742761e-09 4.148222e-09 -1.1123903e-08 -13.421273 0 Loop time of 6.71136 on 1 procs for 878 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 = -13.4211507572 -13.4212729849 -13.4212729849 Force two-norm initial, final = 0.0494222 4.44311e-11 Force max component initial, final = 0.0483573 3.62067e-11 Final line search alpha, max atom move = 1 3.62067e-11 Iterations, force evaluations = 878 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.492 | 6.492 | 6.492 | 0.0 | 96.73 Neigh | 0.017742 | 0.017742 | 0.017742 | 0.0 | 0.26 Comm | 0.052345 | 0.052345 | 0.052345 | 0.0 | 0.78 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0016794 | 0.0016794 | 0.0016794 | 0.0 | 0.03 Other | | 0.1473 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 337733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337733 -13.424968 -13.424968 -6.2458566 1.6097194 -0.64664553 -19.700644 -13.424968 0 337800 -13.42518 -13.42518 0.47716905 -0.31971101 1.0504283 0.70078982 -13.42518 0 337900 -13.425187 -13.425187 0.026034661 -0.028036848 0.077385289 0.028755542 -13.425187 0 338000 -13.425187 -13.425187 0.036742704 -0.0098893148 -0.012338426 0.13245585 -13.425187 0 338100 -13.425187 -13.425187 0.049742783 0.1267257 0.019162352 0.0033403009 -13.425187 0 338200 -13.425187 -13.425187 0.00053874771 0.00087566272 -9.3580329e-05 0.00083416074 -13.425187 0 338264 -13.425187 -13.425187 -0.00061041182 -0.0002690584 -0.0010007195 -0.00056145757 -13.425187 0 Loop time of 4.12517 on 1 procs for 531 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 = -13.4249680496 -13.4251874611 -13.4251874611 Force two-norm initial, final = 0.0654818 3.842e-06 Force max component initial, final = 0.0641097 3.25572e-06 Final line search alpha, max atom move = 1 3.25572e-06 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9714 | 3.9714 | 3.9714 | 0.0 | 96.27 Neigh | 0.028595 | 0.028595 | 0.028595 | 0.0 | 0.69 Comm | 0.033458 | 0.033458 | 0.033458 | 0.0 | 0.81 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.02 Other | | 0.09054 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 338264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338264 -13.429826 -13.429826 -7.63773 2.0471873 -0.734493 -24.225884 -13.429826 0 338300 -13.430143 -13.430143 -1.7469527 -1.0504996 2.4871027 -6.6774611 -13.430143 0 338400 -13.430168 -13.430168 -0.036062949 -0.050909228 -0.052275334 -0.0050042859 -13.430168 0 338500 -13.430168 -13.430168 -0.072562164 -0.075302505 -0.072848207 -0.06953578 -13.430168 0 338600 -13.430169 -13.430169 -0.0063674278 -0.0037268647 -0.0026049543 -0.012770465 -13.430169 0 338620 -13.430169 -13.430169 -0.00016546296 0.001394052 0.0013762041 -0.003266645 -13.430169 0 Loop time of 2.76536 on 1 procs for 356 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 = -13.4298264785 -13.4301685101 -13.4301685101 Force two-norm initial, final = 0.0805471 1.25679e-05 Force max component initial, final = 0.0788139 1.06274e-05 Final line search alpha, max atom move = 1 1.06274e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6442 | 2.6442 | 2.6442 | 0.0 | 95.62 Neigh | 0.035123 | 0.035123 | 0.035123 | 0.0 | 1.27 Comm | 0.023185 | 0.023185 | 0.023185 | 0.0 | 0.84 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.02 Other | | 0.06203 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 338620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338620 -13.435751 -13.435751 -9.2323735 2.033762 -0.89401239 -28.83687 -13.435751 0 338700 -13.436227 -13.436227 -1.2170635 0.91857674 -1.1092826 -3.4604846 -13.436227 0 338800 -13.436242 -13.436242 0.0023509122 0.12514453 0.25996298 -0.37805478 -13.436242 0 338900 -13.436242 -13.436242 -0.044503137 -0.045649762 -0.080638422 -0.0072212258 -13.436242 0 339000 -13.436242 -13.436242 0.00078385703 0.0072977034 -0.0070697842 0.0021236519 -13.436242 0 339100 -13.436242 -13.436242 -0.0021744633 -0.0033251279 -0.0017854403 -0.0014128217 -13.436242 0 339200 -13.436242 -13.436242 -0.0010613383 -0.00071998897 -0.0010860014 -0.0013780246 -13.436242 0 339300 -13.436242 -13.436242 2.0682214e-05 -0.00022984677 0.00031732951 -2.54361e-05 -13.436242 0 339326 -13.436242 -13.436242 -8.1412579e-08 5.1163028e-08 2.9632912e-07 -5.9172989e-07 -13.436242 0 Loop time of 5.5081 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4357512616 -13.4362424088 -13.4362424088 Force two-norm initial, final = 0.0957568 1.42152e-07 Force max component initial, final = 0.0937829 3.18535e-08 Final line search alpha, max atom move = 0.5 1.59268e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3017 | 5.3017 | 5.3017 | 0.0 | 96.25 Neigh | 0.038953 | 0.038953 | 0.038953 | 0.0 | 0.71 Comm | 0.044588 | 0.044588 | 0.044588 | 0.0 | 0.81 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.02 Other | | 0.1213 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 339326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339326 -13.442739 -13.442739 -10.703693 1.9068693 -1.0824247 -32.935524 -13.442739 0 339400 -13.443377 -13.443377 -3.2177325 -2.1131378 -2.4803434 -5.0597162 -13.443377 0 339500 -13.443392 -13.443392 0.22591265 0.20251972 0.35409949 0.12111874 -13.443392 0 339600 -13.443393 -13.443393 0.11022429 0.21351724 0.030019964 0.087135653 -13.443393 0 339700 -13.443394 -13.443394 -0.085388135 -0.0066822969 -0.19056451 -0.058917599 -13.443394 0 339800 -13.443394 -13.443394 -0.056208156 -0.064031943 -0.062816894 -0.041775632 -13.443394 0 339900 -13.443394 -13.443394 -0.08077924 -0.08728858 -0.06063488 -0.09441426 -13.443394 0 340000 -13.443395 -13.443395 -0.062027206 -0.05693678 -0.09175205 -0.037392789 -13.443395 0 340100 -13.443395 -13.443395 -0.012167425 -0.015568824 -0.014903469 -0.0060299827 -13.443395 0 340200 -13.443395 -13.443395 0.00068007683 0.0012054062 0.001210261 -0.0003754367 -13.443395 0 340300 -13.443395 -13.443395 0.00019537361 0.00063669955 0.00043860634 -0.00048918506 -13.443395 0 340391 -13.443395 -13.443395 -1.4427118e-06 -3.7327157e-06 1.609436e-06 -2.2048558e-06 -13.443395 0 Loop time of 8.34366 on 1 procs for 1065 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4427394053 -13.4433946717 -13.4433946717 Force two-norm initial, final = 0.10928 6.22292e-08 Force max component initial, final = 0.107069 1.21281e-08 Final line search alpha, max atom move = 0.5 6.06406e-09 Iterations, force evaluations = 1065 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0265 | 8.0265 | 8.0265 | 0.0 | 96.20 Neigh | 0.061899 | 0.061899 | 0.061899 | 0.0 | 0.74 Comm | 0.066943 | 0.066943 | 0.066943 | 0.0 | 0.80 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.02 Other | | 0.186 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 59 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 : 340391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340391 -13.450731 -13.450731 -11.860444 1.6389744 -0.96124349 -36.259062 -13.450731 0 340400 -13.451279 -13.451279 1.2935793 5.4695714 7.3673933 -8.9562268 -13.451279 0 340500 -13.45154 -13.45154 -0.44708815 -0.2354615 -0.66626481 -0.43953814 -13.45154 0 340600 -13.451543 -13.451543 -0.21991085 -0.38068587 -0.14769968 -0.131347 -13.451543 0 340700 -13.451545 -13.451545 0.15476991 0.32054563 0.067924576 0.075839535 -13.451545 0 340800 -13.451546 -13.451546 0.007133643 -0.0055730688 0.017770331 0.0092036669 -13.451546 0 340900 -13.451546 -13.451546 -0.00032519598 0.0028030672 -0.0044382893 0.00065963414 -13.451546 0 341000 -13.451546 -13.451546 -5.2523853e-06 0.00068191107 -0.00060084113 -9.6827093e-05 -13.451546 0 341097 -13.451546 -13.451546 -8.3972451e-09 1.5342746e-06 1.4893344e-06 -3.0488007e-06 -13.451546 0 Loop time of 5.51934 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4507305966 -13.4515458168 -13.4515458168 Force two-norm initial, final = 0.120211 2.32981e-08 Force max component initial, final = 0.117819 9.90696e-09 Final line search alpha, max atom move = 0.5 4.95348e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3253 | 5.3253 | 5.3253 | 0.0 | 96.48 Neigh | 0.027825 | 0.027825 | 0.027825 | 0.0 | 0.50 Comm | 0.043067 | 0.043067 | 0.043067 | 0.0 | 0.78 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.02 Other | | 0.1217 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341097 -13.459528 -13.459528 -12.704094 1.1698499 -0.68183817 -38.600294 -13.459528 0 341100 -13.459589 -13.459589 3.5801832 -8.2004335 -4.6349217 23.575905 -13.459589 0 341200 -13.460463 -13.460463 0.071879126 0.016343213 0.30563469 -0.10634052 -13.460463 0 341300 -13.460466 -13.460466 -0.022180708 0.019446993 -0.025600369 -0.060388747 -13.460466 0 341400 -13.460466 -13.460466 0.059243148 0.059685189 -0.0039957133 0.12203997 -13.460466 0 341500 -13.460466 -13.460466 0.0064299248 -0.010738472 0.022519076 0.0075091705 -13.460466 0 341600 -13.460466 -13.460466 -0.00020066142 0.0015853315 -0.0014546606 -0.0007326552 -13.460466 0 341700 -13.460466 -13.460466 -0.0013928475 -0.0018804365 -0.0020141143 -0.00028399155 -13.460466 0 341800 -13.460466 -13.460466 7.185514e-06 -1.2264778e-05 1.3237601e-05 2.0583719e-05 -13.460466 0 341803 -13.460466 -13.460466 -1.8878543e-09 4.2961801e-08 -1.4952e-07 1.0089464e-07 -13.460466 0 Loop time of 5.51391 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4595276777 -13.4604658352 -13.4604658352 Force two-norm initial, final = 0.127859 4.0524e-08 Force max component initial, final = 0.125363 8.91721e-09 Final line search alpha, max atom move = 0.5 4.4586e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2812 | 5.2812 | 5.2812 | 0.0 | 95.78 Neigh | 0.063254 | 0.063254 | 0.063254 | 0.0 | 1.15 Comm | 0.046001 | 0.046001 | 0.046001 | 0.0 | 0.83 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.02 Other | | 0.1218 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 341803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341803 -13.468717 -13.468717 -12.827193 0.27108346 -0.27247951 -38.480182 -13.468717 0 341900 -13.46965 -13.46965 0.35649377 0.78394789 0.46487076 -0.17933736 -13.46965 0 342000 -13.469668 -13.469668 -0.6956355 -1.3813195 -0.11705615 -0.58853086 -13.469668 0 342100 -13.469671 -13.469671 0.2908987 0.60030512 -0.016236011 0.28862698 -13.469671 0 342200 -13.469676 -13.469676 0.061028931 0.074381255 0.053584414 0.055121123 -13.469676 0 342300 -13.469676 -13.469676 0.018679498 0.046126668 0.015829794 -0.0059179668 -13.469676 0 342400 -13.469676 -13.469676 -0.0059693846 0.025474639 -0.012833202 -0.03054959 -13.469676 0 342500 -13.469676 -13.469676 -0.026880492 -0.014741545 -0.036249289 -0.029650641 -13.469676 0 342600 -13.469676 -13.469676 0.0004503941 0.00050090186 0.00088221896 -3.1938513e-05 -13.469676 0 342700 -13.469676 -13.469676 -1.195339e-05 8.0085816e-06 -3.2308755e-05 -1.1559996e-05 -13.469676 0 342707 -13.469676 -13.469676 -1.2526798e-06 5.3627042e-06 -9.2716057e-07 -8.1935832e-06 -13.469676 0 Loop time of 7.08923 on 1 procs for 904 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 = -13.4687174095 -13.469675915 -13.469675915 Force two-norm initial, final = 0.127436 5.09497e-08 Force max component initial, final = 0.124906 2.65981e-08 Final line search alpha, max atom move = 1 2.65981e-08 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7965 | 6.7965 | 6.7965 | 0.0 | 95.87 Neigh | 0.072836 | 0.072836 | 0.072836 | 0.0 | 1.03 Comm | 0.058604 | 0.058604 | 0.058604 | 0.0 | 0.83 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 0.02 Other | | 0.1594 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342707 -13.477526 -13.477526 -12.12938 -0.97910461 0.35865018 -35.767686 -13.477526 0 342800 -13.478356 -13.478356 0.02774956 0.16357485 -0.17603206 0.095705891 -13.478356 0 342900 -13.478359 -13.478359 0.0073967803 -0.021432084 0.036646419 0.0069760067 -13.478359 0 343000 -13.478359 -13.478359 0.026472038 0.037596874 0.044212404 -0.0023931641 -13.478359 0 343100 -13.478359 -13.478359 -0.00025895758 8.4220607e-05 -1.9646229e-05 -0.00084144712 -13.478359 0 343200 -13.478359 -13.478359 -2.0012747e-05 -4.8786546e-05 8.4731899e-06 -1.9724885e-05 -13.478359 0 343300 -13.478359 -13.478359 -1.5167487e-06 -3.1897838e-05 3.2418097e-05 -5.0705052e-06 -13.478359 0 343385 -13.478359 -13.478359 1.1632274e-07 -8.125691e-08 1.831712e-06 -1.4014869e-06 -13.478359 0 Loop time of 5.24156 on 1 procs for 678 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 = -13.4775256561 -13.4783590794 -13.4783590794 Force two-norm initial, final = 0.118489 7.49516e-09 Force max component initial, final = 0.116042 5.94006e-09 Final line search alpha, max atom move = 1 5.94006e-09 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0379 | 5.0379 | 5.0379 | 0.0 | 96.11 Neigh | 0.041537 | 0.041537 | 0.041537 | 0.0 | 0.79 Comm | 0.043442 | 0.043442 | 0.043442 | 0.0 | 0.83 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.02 Other | | 0.1172 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 41 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 : 343385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343385 -13.484842 -13.484842 -10.024801 -2.5389756 1.2912686 -28.826696 -13.484842 0 343400 -13.485286 -13.485286 5.824073 13.085096 -2.6143386 7.0014616 -13.485286 0 343500 -13.485368 -13.485368 0.61052025 1.0058707 -0.84209534 1.6677854 -13.485368 0 343600 -13.48538 -13.48538 -0.14074329 -0.2394193 -0.22388106 0.041070483 -13.48538 0 343700 -13.48538 -13.48538 -0.013268945 -0.012417918 -0.0054044731 -0.021984445 -13.48538 0 343800 -13.48538 -13.48538 -0.00015886413 -0.0010247702 0.0011759983 -0.00062782047 -13.48538 0 343900 -13.48538 -13.48538 -0.00058225518 -0.00044986101 -0.00045076815 -0.00084613638 -13.48538 0 343905 -13.48538 -13.48538 4.4030799e-05 0.00012131152 5.2059153e-06 5.5749612e-06 -13.48538 0 Loop time of 4.03439 on 1 procs for 520 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4848420834 -13.4853798104 -13.4853798104 Force two-norm initial, final = 0.0959093 5.51654e-07 Force max component initial, final = 0.0934794 3.9322e-07 Final line search alpha, max atom move = 0.5 1.9661e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8873 | 3.8873 | 3.8873 | 0.0 | 96.35 Neigh | 0.024386 | 0.024386 | 0.024386 | 0.0 | 0.60 Comm | 0.032322 | 0.032322 | 0.032322 | 0.0 | 0.80 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.02 Other | | 0.08921 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 343905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343905 -13.489363 -13.489363 -6.3716265 -4.0910515 2.6404353 -17.664263 -13.489363 0 344000 -13.489554 -13.489554 0.094461873 -0.82153354 0.75621596 0.34870319 -13.489554 0 344100 -13.489554 -13.489554 0.0077033051 0.007180914 0.0062534285 0.0096755729 -13.489554 0 344200 -13.489554 -13.489554 -0.0079752381 0.00046000916 -0.022075734 -0.0023099892 -13.489554 0 344300 -13.489554 -13.489554 0.00094382935 0.0018545999 0.00010628485 0.00087060326 -13.489554 0 344400 -13.489554 -13.489554 -0.00044465824 -0.00040266057 -0.00051450872 -0.00041680542 -13.489554 0 344414 -13.489554 -13.489554 -7.6069774e-05 6.4040815e-05 -0.0001962702 -9.5979936e-05 -13.489554 0 Loop time of 3.87469 on 1 procs for 509 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 = -13.4893627329 -13.4895542581 -13.4895542581 Force two-norm initial, final = 0.060549 8.89761e-07 Force max component initial, final = 0.057261 6.36059e-07 Final line search alpha, max atom move = 1 6.36059e-07 Iterations, force evaluations = 509 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7357 | 3.7357 | 3.7357 | 0.0 | 96.41 Neigh | 0.020191 | 0.020191 | 0.020191 | 0.0 | 0.52 Comm | 0.031449 | 0.031449 | 0.031449 | 0.0 | 0.81 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.02 Other | | 0.08625 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 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 : 344414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344414 -13.490196 -13.490196 -1.1621245 -5.3358597 4.446503 -2.5970167 -13.490196 0 344500 -13.490202 -13.490202 0.032958195 0.046607056 0.027101825 0.025165703 -13.490202 0 344600 -13.490202 -13.490202 -0.051048135 -0.091055142 -0.00056157539 -0.061527687 -13.490202 0 344700 -13.490202 -13.490202 -0.0010888027 0.0035075062 -0.0075785465 0.00080463206 -13.490202 0 344800 -13.490202 -13.490202 -0.0005648914 0.00019632712 -0.0025187747 0.00062777339 -13.490202 0 344900 -13.490202 -13.490202 0.00034358731 0.00011125116 0.00078848238 0.00013102838 -13.490202 0 345000 -13.490202 -13.490202 -7.412591e-08 9.5545613e-08 1.4936769e-07 -4.6729103e-07 -13.490202 0 345012 -13.490202 -13.490202 6.5141616e-08 5.4062839e-08 -4.0897935e-08 1.8225994e-07 -13.490202 0 Loop time of 4.63935 on 1 procs for 598 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4901961654 -13.4902018876 -13.4902018876 Force two-norm initial, final = 0.0240974 9.05469e-10 Force max component initial, final = 0.0172932 5.90691e-10 Final line search alpha, max atom move = 0.5 2.95345e-10 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4963 | 4.4963 | 4.4963 | 0.0 | 96.92 Neigh | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.04 Comm | 0.037241 | 0.037241 | 0.037241 | 0.0 | 0.80 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.03 Other | | 0.1028 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 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 : 345012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345012 -13.487491 -13.487491 3.984348 -6.1471837 5.9611127 12.139115 -13.487491 0 345100 -13.487577 -13.487577 0.047297773 0.1136177 -0.16682766 0.19510328 -13.487577 0 345200 -13.487577 -13.487577 -0.023835246 -0.039111903 -0.018674736 -0.013719098 -13.487577 0 345300 -13.487577 -13.487577 -0.004127339 0.0038090535 -0.006237099 -0.0099539716 -13.487577 0 345400 -13.487577 -13.487577 0.004707656 -0.0017856602 -0.0028259439 0.018734572 -13.487577 0 345500 -13.487577 -13.487577 0.00031862383 1.9882617e-05 0.00043170492 0.00050428396 -13.487577 0 345600 -13.487577 -13.487577 3.0143797e-05 2.7156673e-05 3.962397e-05 2.3650749e-05 -13.487577 0 345700 -13.487577 -13.487577 4.7907416e-06 9.6124455e-06 1.7340632e-06 3.0257159e-06 -13.487577 0 345718 -13.487577 -13.487577 1.5424079e-09 3.4746428e-09 -5.3224696e-10 1.6848278e-09 -13.487577 0 Loop time of 5.4713 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4874906116 -13.4875769599 -13.4875769599 Force two-norm initial, final = 0.0488325 5.97877e-10 Force max component initial, final = 0.0393406 1.20907e-10 Final line search alpha, max atom move = 0.5 6.04537e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2932 | 5.2932 | 5.2932 | 0.0 | 96.74 Neigh | 0.0105 | 0.0105 | 0.0105 | 0.0 | 0.19 Comm | 0.043252 | 0.043252 | 0.043252 | 0.0 | 0.79 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.02 Other | | 0.1228 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 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 : 345718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345718 -13.482384 -13.482384 7.9003697 -5.9791698 6.671952 23.008327 -13.482384 0 345800 -13.482677 -13.482677 0.15389161 0.28613557 0.12748255 0.048056711 -13.482677 0 345900 -13.482678 -13.482678 -0.019847709 0.060599108 -0.03689656 -0.083245675 -13.482678 0 346000 -13.482678 -13.482678 -0.007316857 -0.0016306182 -0.0018324964 -0.018487456 -13.482678 0 346100 -13.482678 -13.482678 0.012716653 -0.0031181451 -0.0072887216 0.048556827 -13.482678 0 346200 -13.482678 -13.482678 0.00057249645 0.00040820113 0.0012133145 9.5973694e-05 -13.482678 0 346300 -13.482678 -13.482678 -6.2839014e-05 -0.00011220513 8.9420836e-05 -0.00016573275 -13.482678 0 346400 -13.482678 -13.482678 -7.7443354e-06 1.412837e-06 -2.4644863e-05 -9.8036637e-10 -13.482678 0 346500 -13.482678 -13.482678 1.3487776e-08 3.0580395e-09 1.3847176e-08 2.3558113e-08 -13.482678 0 346526 -13.482678 -13.482678 -3.3195417e-08 6.7167833e-10 8.5608647e-08 -1.8586658e-07 -13.482678 0 Loop time of 6.23947 on 1 procs for 808 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 = -13.4823843719 -13.4826777102 -13.4826777102 Force two-norm initial, final = 0.0815297 7.59354e-10 Force max component initial, final = 0.0745751 6.02396e-10 Final line search alpha, max atom move = 1 6.02396e-10 Iterations, force evaluations = 808 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0303 | 6.0303 | 6.0303 | 0.0 | 96.65 Neigh | 0.02114 | 0.02114 | 0.02114 | 0.0 | 0.34 Comm | 0.048413 | 0.048413 | 0.048413 | 0.0 | 0.78 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0015123 | 0.0015123 | 0.0015123 | 0.0 | 0.02 Other | | 0.1379 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 346526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346526 -13.477525 -13.477525 8.0339 1.6900912 -0.27453302 22.686142 -13.477525 0 346600 -13.477799 -13.477799 -0.09597688 -0.12010241 -0.003436327 -0.1643919 -13.477799 0 346700 -13.477805 -13.477805 -0.017343332 0.069941237 -0.055846127 -0.066125105 -13.477805 0 346800 -13.477806 -13.477806 0.011641297 0.039466595 -0.012412829 0.0078701245 -13.477806 0 346893 -13.477806 -13.477806 8.4300329e-05 -3.4820044e-05 -1.351669e-05 0.00030123772 -13.477806 0 Loop time of 2.87326 on 1 procs for 367 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4775248138 -13.4778055553 -13.4778055553 Force two-norm initial, final = 0.0753318 1.24599e-06 Force max component initial, final = 0.073549 9.76576e-07 Final line search alpha, max atom move = 0.5 4.88288e-07 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7647 | 2.7647 | 2.7647 | 0.0 | 96.22 Neigh | 0.019412 | 0.019412 | 0.019412 | 0.0 | 0.68 Comm | 0.023721 | 0.023721 | 0.023721 | 0.0 | 0.83 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.03 Other | | 0.06462 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346893 -13.470811 -13.470811 10.682048 -5.2726199 5.5857786 31.732985 -13.470811 0 346900 -13.471168 -13.471168 1.5961732 -1.2199249 1.6296232 4.3788215 -13.471168 0 347000 -13.471333 -13.471333 -0.015079028 -0.012900213 -0.0086633647 -0.023673506 -13.471333 0 347100 -13.471335 -13.471335 -0.043882847 0.025887406 -0.13278322 -0.024752722 -13.471335 0 347200 -13.471335 -13.471335 0.00051842094 0.00069718751 0.0010017426 -0.00014366729 -13.471335 0 347300 -13.471335 -13.471335 0.0012204554 -0.00044895852 0.0029899347 0.0011203902 -13.471335 0 347400 -13.471335 -13.471335 1.5441292e-05 3.6530187e-05 -6.8204585e-06 1.6614147e-05 -13.471335 0 347500 -13.471335 -13.471335 6.207411e-07 1.1414552e-07 1.1502509e-06 5.9782686e-07 -13.471335 0 347586 -13.471335 -13.471335 5.6460925e-08 -1.4668926e-08 1.3076321e-07 5.3288486e-08 -13.471335 0 Loop time of 5.42638 on 1 procs for 693 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 = -13.4708106613 -13.4713347807 -13.4713347807 Force two-norm initial, final = 0.107959 4.72789e-10 Force max component initial, final = 0.102906 4.2416e-10 Final line search alpha, max atom move = 1 4.2416e-10 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2426 | 5.2426 | 5.2426 | 0.0 | 96.61 Neigh | 0.019997 | 0.019997 | 0.019997 | 0.0 | 0.37 Comm | 0.0424 | 0.0424 | 0.0424 | 0.0 | 0.78 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.02 Other | | 0.1198 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 347586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347586 -13.464436 -13.464436 10.493357 -4.9613194 5.0738593 31.367532 -13.464436 0 347600 -13.46485 -13.46485 0.61933629 0.54586282 0.71383253 0.59831352 -13.46485 0 347700 -13.464947 -13.464947 -0.2685139 -0.40444928 -0.025957189 -0.37513524 -13.464947 0 347800 -13.464948 -13.464948 0.10999705 0.1098118 -0.19942954 0.4196089 -13.464948 0 347900 -13.464949 -13.464949 -0.065812424 -0.054021857 -0.029972304 -0.11344311 -13.464949 0 348000 -13.464949 -13.464949 0.021381275 -0.02743981 0.023529429 0.068054205 -13.464949 0 348100 -13.464949 -13.464949 -0.0069376242 -0.012434184 0.031475312 -0.039854 -13.464949 0 348200 -13.464949 -13.464949 -0.0012376847 -0.0061054368 -0.0045032976 0.0068956804 -13.464949 0 348300 -13.464949 -13.464949 0.0016588397 -0.0020773179 0.014567177 -0.0075133395 -13.464949 0 348400 -13.464949 -13.464949 -2.7856033e-06 8.9147068e-06 -5.0881295e-06 -1.2183387e-05 -13.464949 0 348417 -13.464949 -13.464949 -1.8623695e-05 -2.406573e-05 -4.069629e-06 -2.7735725e-05 -13.464949 0 Loop time of 6.43667 on 1 procs for 831 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4644361556 -13.4649492489 -13.4649492489 Force two-norm initial, final = 0.106409 1.31117e-07 Force max component initial, final = 0.101756 8.997e-08 Final line search alpha, max atom move = 1 8.997e-08 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2105 | 6.2105 | 6.2105 | 0.0 | 96.49 Neigh | 0.030019 | 0.030019 | 0.030019 | 0.0 | 0.47 Comm | 0.050995 | 0.050995 | 0.050995 | 0.0 | 0.79 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.02 Other | | 0.1432 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 348417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348417 -13.458724 -13.458724 9.6645165 -4.2089236 4.3179796 28.884493 -13.458724 0 348500 -13.459146 -13.459146 -0.14815795 -0.308114 -0.1089091 -0.027450757 -13.459146 0 348600 -13.459154 -13.459154 0.081498213 0.075592569 0.010749701 0.15815237 -13.459154 0 348700 -13.459154 -13.459154 0.058805337 0.11631836 0.026263313 0.033834339 -13.459154 0 348800 -13.459154 -13.459154 0.0042108169 -0.002120528 -0.0064667473 0.021219726 -13.459154 0 348900 -13.459154 -13.459154 0.0019806648 0.0011689213 0.0031888446 0.0015842284 -13.459154 0 349000 -13.459154 -13.459154 0.00057733769 0.0016305948 0.00013617817 -3.4759874e-05 -13.459154 0 349100 -13.459154 -13.459154 -4.7933495e-06 -6.9055855e-06 5.9002803e-06 -1.3374743e-05 -13.459154 0 349123 -13.459154 -13.459154 2.3616753e-08 -6.8703735e-07 9.3275169e-07 -1.7486409e-07 -13.459154 0 Loop time of 5.4624 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4587239302 -13.4591539134 -13.4591539134 Force two-norm initial, final = 0.0976245 6.17032e-08 Force max component initial, final = 0.093734 2.21739e-08 Final line search alpha, max atom move = 0.5 1.10869e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2732 | 5.2732 | 5.2732 | 0.0 | 96.54 Neigh | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.40 Comm | 0.043548 | 0.043548 | 0.043548 | 0.0 | 0.80 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.02 Other | | 0.1224 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 349123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349123 -13.45393 -13.45393 8.1570361 -3.6125411 3.4621913 24.621458 -13.45393 0 349200 -13.454238 -13.454238 -0.10874692 -0.036244607 -0.23854843 -0.05144773 -13.454238 0 349300 -13.454241 -13.454241 0.22026071 0.10333514 0.26096009 0.29648689 -13.454241 0 349400 -13.454242 -13.454242 -0.058337335 -0.00054907896 -0.17182121 -0.0026417104 -13.454242 0 349500 -13.454242 -13.454242 -0.010108221 0.0058436301 0.011813505 -0.047981798 -13.454242 0 349600 -13.454242 -13.454242 0.0071809368 0.011964702 0.0026129491 0.0069651596 -13.454242 0 349700 -13.454242 -13.454242 0.0052499177 0.0057455864 0.0030218851 0.0069822817 -13.454242 0 349800 -13.454242 -13.454242 1.9294116e-05 9.0871359e-05 -7.6223062e-05 4.323405e-05 -13.454242 0 349855 -13.454242 -13.454242 -3.4416469e-06 1.7993183e-06 -8.2395872e-06 -3.8846719e-06 -13.454242 0 Loop time of 5.65529 on 1 procs for 732 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4539297641 -13.4542419706 -13.4542419706 Force two-norm initial, final = 0.0831282 5.22861e-08 Force max component initial, final = 0.0799267 2.67543e-08 Final line search alpha, max atom move = 0.5 1.33772e-08 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.465 | 5.465 | 5.465 | 0.0 | 96.63 Neigh | 0.01934 | 0.01934 | 0.01934 | 0.0 | 0.34 Comm | 0.044043 | 0.044043 | 0.044043 | 0.0 | 0.78 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.02 Other | | 0.1254 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 349855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349855 -13.450149 -13.450149 6.570591 -2.7082734 2.7255666 19.69448 -13.450149 0 349900 -13.450334 -13.450334 -0.34960477 0.74066319 -0.098927478 -1.69055 -13.450334 0 350000 -13.450346 -13.450346 -0.23775332 -0.15526703 -0.24247653 -0.3155164 -13.450346 0 350100 -13.450347 -13.450347 0.018170315 0.10139554 -0.0470942 0.00020960425 -13.450347 0 350200 -13.450348 -13.450348 0.027603255 0.084525241 -0.025990039 0.024274563 -13.450348 0 350300 -13.450348 -13.450348 0.007743933 0.0058727494 0.015547545 0.0018115042 -13.450348 0 350400 -13.450348 -13.450348 0.0023079772 0.0051497003 -0.0038476813 0.0056219127 -13.450348 0 350500 -13.450348 -13.450348 0.00033756887 -0.00041940884 0.0017073472 -0.00027523174 -13.450348 0 350561 -13.450348 -13.450348 4.3618374e-08 -2.3292292e-07 2.5869087e-07 1.0508717e-07 -13.450348 0 Loop time of 5.45397 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4501486085 -13.4503478133 -13.4503478133 Force two-norm initial, final = 0.0663781 7.03867e-08 Force max component initial, final = 0.0639512 1.85568e-08 Final line search alpha, max atom move = 0.5 9.27841e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.268 | 5.268 | 5.268 | 0.0 | 96.59 Neigh | 0.019023 | 0.019023 | 0.019023 | 0.0 | 0.35 Comm | 0.043072 | 0.043072 | 0.043072 | 0.0 | 0.79 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.03 Other | | 0.1223 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 350561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350561 -13.447424 -13.447424 4.914397 -1.902343 2.1066893 14.538845 -13.447424 0 350600 -13.447526 -13.447526 -0.50292492 0.18742498 -1.3223101 -0.3738897 -13.447526 0 350700 -13.447529 -13.447529 -0.091661871 -0.24024676 -0.071053913 0.036315059 -13.447529 0 350800 -13.44753 -13.44753 -0.014276858 -0.025792334 0.078089434 -0.095127675 -13.44753 0 350900 -13.44753 -13.44753 0.056126023 0.11281847 -0.018706268 0.074265868 -13.44753 0 351000 -13.447531 -13.447531 -0.00038331786 -0.0043151956 -0.059862795 0.063028037 -13.447531 0 351100 -13.447531 -13.447531 -0.0028547548 -0.0020544071 0.0053009852 -0.011810843 -13.447531 0 351200 -13.447531 -13.447531 0.0010157843 -0.00027886489 0.0018380084 0.0014882094 -13.447531 0 351300 -13.447531 -13.447531 0.0005114838 0.00019913539 0.00084790676 0.00048740925 -13.447531 0 351400 -13.447531 -13.447531 5.773356e-05 1.8725289e-05 0.00022634677 -7.1871382e-05 -13.447531 0 351410 -13.447531 -13.447531 0.00018172925 -0.00043114283 0.00034578273 0.00063054787 -13.447531 0 Loop time of 6.67816 on 1 procs for 849 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 = -13.4474242788 -13.44753067 -13.44753067 Force two-norm initial, final = 0.0489681 2.72905e-06 Force max component initial, final = 0.0472212 2.04796e-06 Final line search alpha, max atom move = 1 2.04796e-06 Iterations, force evaluations = 849 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4596 | 6.4596 | 6.4596 | 0.0 | 96.73 Neigh | 0.013494 | 0.013494 | 0.013494 | 0.0 | 0.20 Comm | 0.052165 | 0.052165 | 0.052165 | 0.0 | 0.78 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.02 Other | | 0.151 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 351410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351410 -13.445777 -13.445777 2.8104494 -1.2918958 1.1611266 8.5621174 -13.445777 0 351500 -13.445816 -13.445816 0.00046950545 -0.001498021 0.0032051061 -0.00029856884 -13.445816 0 351600 -13.445816 -13.445816 0.0059158371 0.00052475681 0.0055027286 0.011720026 -13.445816 0 351700 -13.445816 -13.445816 -0.0001383551 -0.00017219318 -3.1833243e-05 -0.00021103888 -13.445816 0 351800 -13.445816 -13.445816 -0.0001954515 -0.00028112939 -0.00012577915 -0.00017944598 -13.445816 0 351900 -13.445816 -13.445816 -1.9082777e-06 -1.7818201e-06 -2.1686971e-06 -1.7743161e-06 -13.445816 0 352000 -13.445816 -13.445816 -9.3233169e-07 -5.4739873e-07 -1.289556e-06 -9.6004033e-07 -13.445816 0 352086 -13.445816 -13.445816 -1.7220152e-08 -2.4140394e-08 1.4224961e-08 -4.1745024e-08 -13.445816 0 Loop time of 5.16524 on 1 procs for 676 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 = -13.4457772092 -13.4458161483 -13.4458161483 Force two-norm initial, final = 0.0289063 1.66818e-10 Force max component initial, final = 0.0278142 1.35609e-10 Final line search alpha, max atom move = 1 1.35609e-10 Iterations, force evaluations = 676 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9973 | 4.9973 | 4.9973 | 0.0 | 96.75 Neigh | 0.0093765 | 0.0093765 | 0.0093765 | 0.0 | 0.18 Comm | 0.040495 | 0.040495 | 0.040495 | 0.0 | 0.78 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.02 Other | | 0.1166 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352086 -13.445199 -13.445199 1.0472132 -0.33622599 0.4209872 3.0568784 -13.445199 0 352100 -13.445203 -13.445203 -1.2056278 -1.3249899 -0.80146694 -1.4904266 -13.445203 0 352200 -13.445204 -13.445204 0.0017290644 0.0010952074 0.0040667373 2.5248384e-05 -13.445204 0 352300 -13.445204 -13.445204 -0.00078830266 0.00086660606 -0.0021443607 -0.0010871533 -13.445204 0 352400 -13.445204 -13.445204 0.001419491 0.00041332472 0.0027685348 0.0010766135 -13.445204 0 352447 -13.445204 -13.445204 -1.7533429e-05 -2.8434279e-05 1.2283514e-05 -3.6449523e-05 -13.445204 0 Loop time of 2.77779 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.445198998 -13.4452040543 -13.4452040543 Force two-norm initial, final = 0.010273 2.13544e-07 Force max component initial, final = 0.00993139 1.1842e-07 Final line search alpha, max atom move = 0.5 5.92098e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6903 | 2.6903 | 2.6903 | 0.0 | 96.85 Neigh | 0.004024 | 0.004024 | 0.004024 | 0.0 | 0.14 Comm | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.78 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.02 Other | | 0.0611 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 352447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352447 -13.445692 -13.445692 -0.8524136 0.34642215 -0.43392973 -2.4697332 -13.445692 0 352500 -13.445695 -13.445695 -0.13536448 0.070412701 -0.22554233 -0.25096382 -13.445695 0 352600 -13.445695 -13.445695 -0.046056587 -0.080991333 -0.038908344 -0.018270085 -13.445695 0 352700 -13.445695 -13.445695 0.00077046683 -0.0048660185 0.0027129055 0.0044645135 -13.445695 0 352800 -13.445695 -13.445695 -4.9392889e-05 -0.0016868793 0.0053885685 -0.0038498679 -13.445695 0 352900 -13.445695 -13.445695 -0.00055928515 -0.00039723133 -0.00019708477 -0.0010835394 -13.445695 0 353000 -13.445695 -13.445695 0.00017339738 8.172971e-06 0.00026942758 0.00024259161 -13.445695 0 353100 -13.445695 -13.445695 -1.4260875e-06 1.2545213e-06 -1.3875178e-06 -4.1452659e-06 -13.445695 0 353153 -13.445695 -13.445695 7.8959783e-10 2.0916895e-10 9.372715e-10 1.2223531e-09 -13.445695 0 Loop time of 5.54478 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4456922073 -13.4456953281 -13.4456953281 Force two-norm initial, final = 0.00836056 1.22703e-09 Force max component initial, final = 0.00802415 2.43912e-10 Final line search alpha, max atom move = 0.5 1.21956e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3754 | 5.3754 | 5.3754 | 0.0 | 96.94 Neigh | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.03 Comm | 0.041613 | 0.041613 | 0.041613 | 0.0 | 0.75 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.02 Other | | 0.1244 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 353153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353153 -13.447264 -13.447264 -2.4946946 1.0697907 -0.94975658 -7.6041181 -13.447264 0 353200 -13.447294 -13.447294 -0.094485623 -0.48720401 -0.19652332 0.40027047 -13.447294 0 353300 -13.447295 -13.447295 -0.14612362 -0.27974752 -0.24997715 0.091353821 -13.447295 0 353400 -13.447296 -13.447296 0.0027484069 -0.053796097 -0.024517846 0.086559164 -13.447296 0 353500 -13.447296 -13.447296 0.01006985 -0.014699434 -0.0018236268 0.046732612 -13.447296 0 353600 -13.447296 -13.447296 -0.00062081741 0.0011304772 0.00075358279 -0.0037465122 -13.447296 0 353700 -13.447296 -13.447296 -0.0014018452 0.00028855498 0.0012885065 -0.005782597 -13.447296 0 353800 -13.447296 -13.447296 -0.00073620422 -0.00039491025 -0.00049982549 -0.0013138769 -13.447296 0 353859 -13.447296 -13.447296 -4.2886112e-07 2.757055e-05 -2.9669514e-05 8.1237996e-07 -13.447296 0 Loop time of 5.40987 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4472636591 -13.447295806 -13.447295806 Force two-norm initial, final = 0.0256 2.51363e-07 Force max component initial, final = 0.0247049 9.63842e-08 Final line search alpha, max atom move = 0.5 4.81921e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2415 | 5.2415 | 5.2415 | 0.0 | 96.89 Neigh | 0.004329 | 0.004329 | 0.004329 | 0.0 | 0.08 Comm | 0.040842 | 0.040842 | 0.040842 | 0.0 | 0.75 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.02 Other | | 0.1218 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 353859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353859 -13.449906 -13.449906 -4.2784872 1.7794548 -1.6628668 -12.95205 -13.449906 0 353900 -13.449989 -13.449989 -0.2166109 -0.836557 -0.24503864 0.43176293 -13.449989 0 354000 -13.449996 -13.449996 -0.00087445947 0.0308192 -0.3185035 0.28506092 -13.449996 0 354100 -13.449997 -13.449997 0.11855374 -0.064701336 0.071158096 0.34920445 -13.449997 0 354200 -13.449998 -13.449998 0.078828339 0.095504815 0.031675488 0.10930471 -13.449998 0 354300 -13.449998 -13.449998 0.0041609407 0.0038553731 0.0034333145 0.0051941345 -13.449998 0 354400 -13.449998 -13.449998 8.2052724e-05 4.7543268e-05 7.9610006e-05 0.0001190049 -13.449998 0 354500 -13.449998 -13.449998 6.2642087e-06 -2.9112348e-07 1.314529e-05 5.9384596e-06 -13.449998 0 354512 -13.449998 -13.449998 4.3028481e-05 8.3340023e-05 -2.5536501e-05 7.128192e-05 -13.449998 0 Loop time of 5.10949 on 1 procs for 653 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 = -13.4499058197 -13.449997573 -13.449997573 Force two-norm initial, final = 0.0435687 3.75399e-07 Force max component initial, final = 0.0420756 2.70684e-07 Final line search alpha, max atom move = 1 2.70684e-07 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9445 | 4.9445 | 4.9445 | 0.0 | 96.77 Neigh | 0.0095081 | 0.0095081 | 0.0095081 | 0.0 | 0.19 Comm | 0.040208 | 0.040208 | 0.040208 | 0.0 | 0.79 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.02 Other | | 0.1138 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 354512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354512 -13.453605 -13.453605 -5.7947835 2.4265204 -2.4455507 -17.36532 -13.453605 0 354600 -13.453778 -13.453778 0.04725275 0.21998748 -0.1347506 0.056521372 -13.453778 0 354700 -13.453779 -13.453779 0.0069491971 0.022847329 0.0091219285 -0.011121666 -13.453779 0 354800 -13.453779 -13.453779 0.013833322 0.050564838 -0.0051531276 -0.003911744 -13.453779 0 354895 -13.453779 -13.453779 0.00038801873 0.00052197234 1.1811095e-05 0.00063027275 -13.453779 0 Loop time of 2.9932 on 1 procs for 383 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 = -13.453604514 -13.4537792591 -13.4537792591 Force two-norm initial, final = 0.0585712 5.2713e-06 Force max component initial, final = 0.056403 2.04717e-06 Final line search alpha, max atom move = 1 2.04717e-06 Iterations, force evaluations = 383 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8785 | 2.8785 | 2.8785 | 0.0 | 96.17 Neigh | 0.022745 | 0.022745 | 0.022745 | 0.0 | 0.76 Comm | 0.024205 | 0.024205 | 0.024205 | 0.0 | 0.81 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.03 Other | | 0.06689 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354895 -13.458311 -13.458311 -7.3045797 2.917607 -3.1802549 -21.651091 -13.458311 0 354900 -13.458484 -13.458484 5.8632438 9.9232013 15.717305 -8.0507746 -13.458484 0 355000 -13.45858 -13.45858 -0.50811425 0.0093415118 -0.52632692 -1.0073573 -13.45858 0 355100 -13.458586 -13.458586 -0.50960454 -0.48157463 -0.77428175 -0.27295723 -13.458586 0 355200 -13.458588 -13.458588 0.074466535 -0.10549382 0.093996434 0.234897 -13.458588 0 355300 -13.458588 -13.458588 -0.019138389 -0.011530819 -0.055744828 0.0098604808 -13.458588 0 355400 -13.458588 -13.458588 0.044566783 0.026123712 0.058300523 0.049276115 -13.458588 0 355500 -13.458588 -13.458588 -0.023038441 0.021194599 -0.033790217 -0.056519704 -13.458588 0 355600 -13.458588 -13.458588 -0.0034769286 -0.0039690334 -0.0029615571 -0.0035001954 -13.458588 0 355700 -13.458588 -13.458588 0.00657773 -7.7456312e-05 -0.004460773 0.024271419 -13.458588 0 355800 -13.458588 -13.458588 0.0052076546 0.0028872662 0.0044426507 0.008293047 -13.458588 0 355900 -13.458588 -13.458588 0.00033052005 0.00060979853 0.00044501691 -6.3255287e-05 -13.458588 0 356000 -13.458588 -13.458588 1.076351e-05 1.1141839e-05 1.1087849e-05 1.0060843e-05 -13.458588 0 356100 -13.458588 -13.458588 -1.6589198e-07 -3.5731213e-07 -3.1642409e-07 1.7606027e-07 -13.458588 0 356200 -13.458588 -13.458588 1.2645237e-09 7.6231489e-09 1.2293131e-09 -5.0588909e-09 -13.458588 0 356300 -13.458588 -13.458588 -7.3435551e-11 -5.9443976e-11 6.9006621e-11 -2.298693e-10 -13.458588 0 Loop time of 10.9328 on 1 procs for 1405 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 = -13.4583114666 -13.4585884919 -13.4585884919 Force two-norm initial, final = 0.0730356 9.9212e-13 Force max component initial, final = 0.0703071 7.46465e-13 Final line search alpha, max atom move = 1 7.46465e-13 Iterations, force evaluations = 1405 2807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.571 | 10.571 | 10.571 | 0.0 | 96.69 Neigh | 0.028737 | 0.028737 | 0.028737 | 0.0 | 0.26 Comm | 0.0849 | 0.0849 | 0.0849 | 0.0 | 0.78 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.0026689 | 0.0026689 | 0.0026689 | 0.0 | 0.02 Other | | 0.2455 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 356300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356300 -13.46392 -13.46392 -8.4345837 3.5562079 -3.7780149 -25.081944 -13.46392 0 356400 -13.4643 -13.4643 -0.065216185 -0.050359682 -0.090893351 -0.054395523 -13.4643 0 356500 -13.464301 -13.464301 -0.072449853 0.0097546714 -0.08285371 -0.14425052 -13.464301 0 356600 -13.464301 -13.464301 -0.021858445 -0.019707687 -0.0014315287 -0.044436119 -13.464301 0 356700 -13.464301 -13.464301 0.0061111011 0.0066006887 0.0032781996 0.008454415 -13.464301 0 356800 -13.464301 -13.464301 -0.0020979629 -0.0043126122 -0.0015520052 -0.00042927148 -13.464301 0 356900 -13.464301 -13.464301 4.7593871e-05 0.00064186997 -5.6345925e-05 -0.00044274243 -13.464301 0 357000 -13.464301 -13.464301 0.00010146601 -7.4462016e-05 0.00013385488 0.00024500518 -13.464301 0 357006 -13.464301 -13.464301 -2.4078698e-07 -3.3351047e-07 -1.0630422e-07 -2.8254625e-07 -13.464301 0 Loop time of 5.5085 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4639198181 -13.4643007318 -13.4643007318 Force two-norm initial, final = 0.0847346 6.14473e-08 Force max component initial, final = 0.0814247 1.41662e-08 Final line search alpha, max atom move = 0.5 7.08309e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.314 | 5.314 | 5.314 | 0.0 | 96.47 Neigh | 0.028349 | 0.028349 | 0.028349 | 0.0 | 0.51 Comm | 0.04354 | 0.04354 | 0.04354 | 0.0 | 0.79 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.02 Other | | 0.1212 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 357006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357006 -13.470188 -13.470188 -9.219679 4.0493066 -4.4031291 -27.305215 -13.470188 0 357100 -13.470648 -13.470648 -0.029954312 0.002598605 -0.042071529 -0.050390011 -13.470648 0 357200 -13.470649 -13.470649 0.037373797 0.095487941 0.11835304 -0.10171959 -13.470649 0 357300 -13.470649 -13.470649 0.076795485 0.090055643 0.060517701 0.079813112 -13.470649 0 357400 -13.470649 -13.470649 -0.0085331506 -0.008459387 0.017023851 -0.034163916 -13.470649 0 357500 -13.470649 -13.470649 -0.0005738607 -0.0007488104 -0.00052807137 -0.00044470033 -13.470649 0 357521 -13.470649 -13.470649 -7.6814749e-08 -4.1705308e-07 4.9195907e-07 -3.0535024e-07 -13.470649 0 Loop time of 4.00932 on 1 procs for 515 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4701878754 -13.4706489199 -13.4706489199 Force two-norm initial, final = 0.0924691 1.27569e-07 Force max component initial, final = 0.0886131 2.80585e-08 Final line search alpha, max atom move = 0.5 1.40292e-08 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8525 | 3.8525 | 3.8525 | 0.0 | 96.09 Neigh | 0.032969 | 0.032969 | 0.032969 | 0.0 | 0.82 Comm | 0.033001 | 0.033001 | 0.033001 | 0.0 | 0.82 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.03 Other | | 0.08961 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 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 : 357521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357521 -13.476672 -13.476672 -9.5697036 4.2502851 -4.9390839 -28.020312 -13.476672 0 357600 -13.477141 -13.477141 -0.69179472 -1.1072977 0.084736602 -1.052823 -13.477141 0 357700 -13.477148 -13.477148 0.062327901 0.034068319 0.030736671 0.12217871 -13.477148 0 357800 -13.477149 -13.477149 0.20114595 0.20997499 0.13877878 0.25468406 -13.477149 0 357900 -13.477152 -13.477152 0.30688181 0.33124678 0.11325559 0.47614307 -13.477152 0 358000 -13.477153 -13.477153 -0.022634725 0.1244032 -0.03726564 -0.15504173 -13.477153 0 358100 -13.477153 -13.477153 -0.052310783 -0.073862349 0.089315191 -0.17238519 -13.477153 0 358200 -13.477153 -13.477153 0.073004919 0.029052741 0.085340707 0.10462131 -13.477153 0 358300 -13.477153 -13.477153 0.005297085 -0.0019481362 -0.0062140298 0.024053421 -13.477153 0 358400 -13.477153 -13.477153 -0.00057377887 -0.00037900039 -0.00051116037 -0.00083117586 -13.477153 0 358500 -13.477153 -13.477153 0.0015307534 0.0014980821 0.0014978475 0.0015963307 -13.477153 0 358578 -13.477153 -13.477153 -1.2885936e-07 2.7034804e-06 -2.8391518e-06 -2.5090668e-07 -13.477153 0 Loop time of 8.28851 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4766715367 -13.4771532225 -13.4771532225 Force two-norm initial, final = 0.0951 8.18668e-08 Force max component initial, final = 0.0909018 1.67418e-08 Final line search alpha, max atom move = 0.5 8.3709e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9967 | 7.9967 | 7.9967 | 0.0 | 96.48 Neigh | 0.039683 | 0.039683 | 0.039683 | 0.0 | 0.48 Comm | 0.065493 | 0.065493 | 0.065493 | 0.0 | 0.79 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.001976 | 0.001976 | 0.001976 | 0.0 | 0.02 Other | | 0.1844 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 Neighbor list builds = 36 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 : 358578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358578 -13.482634 -13.482634 -8.3741136 4.6466204 -5.0813763 -24.687585 -13.482634 0 358600 -13.48297 -13.48297 1.7306638 -1.0859729 4.5443786 1.7335857 -13.48297 0 358700 -13.48302 -13.48302 0.022636791 0.056438013 -0.12923234 0.1407047 -13.48302 0 358800 -13.483021 -13.483021 -0.039060937 -0.040239163 -0.030183722 -0.046759926 -13.483021 0 358900 -13.483021 -13.483021 0.077773523 0.094705204 -0.029607275 0.16822264 -13.483021 0 359000 -13.483021 -13.483021 0.0046084641 -0.0064024602 0.002781089 0.017446763 -13.483021 0 359100 -13.483021 -13.483021 -0.0009698506 -0.001992849 -0.0028813224 0.0019646195 -13.483021 0 359200 -13.483021 -13.483021 -0.00060302309 -0.00052415719 -0.00074759841 -0.00053731368 -13.483021 0 359300 -13.483021 -13.483021 -0.00025509803 -0.00022388507 -0.00028922825 -0.00025218077 -13.483021 0 359400 -13.483021 -13.483021 3.2985917e-05 3.249101e-05 -2.7728398e-05 9.4195139e-05 -13.483021 0 359500 -13.483021 -13.483021 3.878426e-06 1.190533e-05 8.6374431e-06 -8.9074947e-06 -13.483021 0 359521 -13.483021 -13.483021 -1.3053951e-05 -1.2995081e-05 -2.2314679e-05 -3.8520947e-06 -13.483021 0 Loop time of 7.395 on 1 procs for 943 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 = -13.4826339103 -13.4830212599 -13.4830212599 Force two-norm initial, final = 0.084746 8.47967e-08 Force max component initial, final = 0.0800614 7.23515e-08 Final line search alpha, max atom move = 1 7.23515e-08 Iterations, force evaluations = 943 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1348 | 7.1348 | 7.1348 | 0.0 | 96.48 Neigh | 0.034747 | 0.034747 | 0.034747 | 0.0 | 0.47 Comm | 0.058569 | 0.058569 | 0.058569 | 0.0 | 0.79 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 0.03 Other | | 0.1647 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 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 : 359521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359521 -13.486952 -13.486952 -5.9243121 4.6678939 -4.8662357 -17.574595 -13.486952 0 359600 -13.487147 -13.487147 0.07801096 0.015658497 0.20052207 0.01785231 -13.487147 0 359700 -13.487148 -13.487148 0.10343833 0.054998069 0.10022037 0.15509655 -13.487148 0 359800 -13.487148 -13.487148 -0.0048885914 0.026157287 -0.064446287 0.023623226 -13.487148 0 359900 -13.487149 -13.487149 0.00070986419 0.032355465 0.065691918 -0.095917791 -13.487149 0 360000 -13.487149 -13.487149 -0.002706599 0.016581088 -0.024219687 -0.00048119832 -13.487149 0 360100 -13.487149 -13.487149 0.00063740502 -0.0072652675 0.0029624354 0.0062150472 -13.487149 0 360200 -13.487149 -13.487149 0.0042918903 0.0085271459 0.0068773906 -0.0025288656 -13.487149 0 360300 -13.487149 -13.487149 -0.00013002439 -0.0001797647 -0.00015454444 -5.5764025e-05 -13.487149 0 360400 -13.487149 -13.487149 -3.7478957e-06 -6.5377361e-07 3.5438871e-06 -1.4133801e-05 -13.487149 0 360500 -13.487149 -13.487149 3.6357377e-06 3.6956366e-06 3.2391589e-06 3.9724177e-06 -13.487149 0 360600 -13.487149 -13.487149 -1.2757848e-07 -1.1577831e-07 -1.2879719e-07 -1.3815994e-07 -13.487149 0 360700 -13.487149 -13.487149 -2.5059087e-10 -5.8054925e-10 -5.4259515e-10 3.713718e-10 -13.487149 0 360740 -13.487149 -13.487149 3.2811921e-09 5.8984278e-09 4.2119879e-09 -2.6683934e-10 -13.487149 0 Loop time of 9.51008 on 1 procs for 1219 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 = -13.4869520621 -13.4871489174 -13.4871489174 Force two-norm initial, final = 0.0621737 2.36769e-11 Force max component initial, final = 0.0569769 1.91155e-11 Final line search alpha, max atom move = 1 1.91155e-11 Iterations, force evaluations = 1219 2433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2033 | 9.2033 | 9.2033 | 0.0 | 96.77 Neigh | 0.019143 | 0.019143 | 0.019143 | 0.0 | 0.20 Comm | 0.073621 | 0.073621 | 0.073621 | 0.0 | 0.77 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.002259 | 0.002259 | 0.002259 | 0.0 | 0.02 Other | | 0.2114 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 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 : 360740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360740 -13.48839 -13.48839 -1.6909192 4.5168064 -4.0624839 -5.5270802 -13.48839 0 360800 -13.488411 -13.488411 0.037817823 0.086837028 0.07814864 -0.0515322 -13.488411 0 360900 -13.488411 -13.488411 -0.023428832 -0.031773588 -0.017782055 -0.020730854 -13.488411 0 361000 -13.488411 -13.488411 -0.00029135452 -0.00016903733 -0.00044664514 -0.0002583811 -13.488411 0 361095 -13.488411 -13.488411 1.0047555e-08 -3.7263367e-07 5.1731155e-07 -1.1453522e-07 -13.488411 0 Loop time of 2.74927 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.488390007 -13.4884110986 -13.4884110986 Force two-norm initial, final = 0.0268987 3.00845e-08 Force max component initial, final = 0.017915 6.38079e-09 Final line search alpha, max atom move = 0.5 3.19039e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6599 | 2.6599 | 2.6599 | 0.0 | 96.75 Neigh | 0.0062094 | 0.0062094 | 0.0062094 | 0.0 | 0.23 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 0.78 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.04 Other | | 0.06034 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361095 -13.486101 -13.486101 3.496213 3.6249654 -2.9185012 9.7821748 -13.486101 0 361100 -13.486136 -13.486136 -7.6599257 -3.6006887 -10.948153 -8.4309357 -13.486136 0 361200 -13.486156 -13.486156 0.60559548 0.58115533 0.26244201 0.9731891 -13.486156 0 361300 -13.486157 -13.486157 -0.079398733 -0.097576507 -0.070425157 -0.070194535 -13.486157 0 361400 -13.486157 -13.486157 0.014023117 0.021316638 0.023820011 -0.0030672971 -13.486157 0 361500 -13.486157 -13.486157 -0.025891229 -0.019268852 -0.022506442 -0.035898395 -13.486157 0 361600 -13.486157 -13.486157 -0.0013466019 -0.0028347025 -0.0016758457 0.00047074235 -13.486157 0 361700 -13.486157 -13.486157 9.9305138e-05 -0.00033323766 -0.0011919682 0.0018231212 -13.486157 0 361716 -13.486157 -13.486157 -0.00031178631 -0.00023511705 -0.00025973417 -0.0004405077 -13.486157 0 Loop time of 4.76789 on 1 procs for 621 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 = -13.4861005918 -13.4861568481 -13.4861568481 Force two-norm initial, final = 0.0357404 1.88791e-06 Force max component initial, final = 0.0317053 1.42771e-06 Final line search alpha, max atom move = 1 1.42771e-06 Iterations, force evaluations = 621 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6135 | 4.6135 | 4.6135 | 0.0 | 96.76 Neigh | 0.0091321 | 0.0091321 | 0.0091321 | 0.0 | 0.19 Comm | 0.037185 | 0.037185 | 0.037185 | 0.0 | 0.78 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.02 Other | | 0.1067 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 361716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361716 -13.480309 -13.480309 9.0476153 2.6646983 -1.3637122 25.84186 -13.480309 0 361800 -13.480663 -13.480663 -0.022104577 -0.061113294 -0.014795674 0.0095952371 -13.480663 0 361900 -13.480668 -13.480668 -0.086795718 -0.078617669 -0.13314752 -0.048621966 -13.480668 0 362000 -13.480668 -13.480668 -0.0050278563 -0.0052778677 -0.0081784141 -0.0016272873 -13.480668 0 362100 -13.480668 -13.480668 0.00027818892 -0.0043002234 0.00097732701 0.0041574631 -13.480668 0 362200 -13.480668 -13.480668 -0.0098488129 -0.0029548124 -0.012528625 -0.014063002 -13.480668 0 362300 -13.480668 -13.480668 0.00054531162 0.00036250675 0.0015786964 -0.00030526826 -13.480668 0 362400 -13.480668 -13.480668 0.00044507881 0.00061080464 -0.00036158339 0.0010860152 -13.480668 0 362500 -13.480668 -13.480668 8.612561e-05 -0.00036088953 0.00019870879 0.00042055757 -13.480668 0 362600 -13.480668 -13.480668 8.8678511e-06 7.6308775e-05 -0.0001684235 0.00011871828 -13.480668 0 362700 -13.480668 -13.480668 1.29147e-06 9.5551712e-06 1.0566904e-06 -6.7374517e-06 -13.480668 0 362773 -13.480668 -13.480668 -3.5550155e-11 -5.3724273e-09 4.4952295e-09 7.7054737e-10 -13.480668 0 Loop time of 8.20876 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4803086671 -13.4806683465 -13.4806683465 Force two-norm initial, final = 0.0860879 1.11999e-09 Force max component initial, final = 0.0837664 2.43448e-10 Final line search alpha, max atom move = 0.5 1.21724e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9417 | 7.9417 | 7.9417 | 0.0 | 96.75 Neigh | 0.019429 | 0.019429 | 0.019429 | 0.0 | 0.24 Comm | 0.063604 | 0.063604 | 0.063604 | 0.0 | 0.77 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0020058 | 0.0020058 | 0.0020058 | 0.0 | 0.02 Other | | 0.1817 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 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 : 362773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362773 -13.472234 -13.472234 12.873368 1.0311181 0.073226588 37.515759 -13.472234 0 362800 -13.472907 -13.472907 0.58513069 0.69999984 0.91552273 0.13986949 -13.472907 0 362900 -13.472966 -13.472966 0.33454664 0.24947655 0.094526335 0.65963705 -13.472966 0 363000 -13.472967 -13.472967 0.021956985 -0.041703712 -0.1450696 0.25264426 -13.472967 0 363100 -13.472967 -13.472967 0.14693221 0.10624043 0.10031855 0.23423766 -13.472967 0 363200 -13.472969 -13.472969 -0.01964948 -0.035265001 -0.015686934 -0.0079965046 -13.472969 0 363300 -13.472969 -13.472969 0.0016320257 0.0029532133 0.0012428678 0.00069999605 -13.472969 0 363400 -13.472969 -13.472969 0.00016903595 9.746022e-05 0.00031691381 9.2733808e-05 -13.472969 0 363484 -13.472969 -13.472969 3.5804915e-09 1.9633479e-06 -2.5720413e-06 6.1943493e-07 -13.472969 0 Loop time of 5.61103 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4722344653 -13.4729687264 -13.4729687264 Force two-norm initial, final = 0.124282 1.16846e-08 Force max component initial, final = 0.121642 8.34279e-09 Final line search alpha, max atom move = 0.5 4.17139e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4042 | 5.4042 | 5.4042 | 0.0 | 96.31 Neigh | 0.036192 | 0.036192 | 0.036192 | 0.0 | 0.65 Comm | 0.044828 | 0.044828 | 0.044828 | 0.0 | 0.80 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 0.03 Other | | 0.1241 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 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 : 363484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363484 -13.463283 -13.463283 14.963338 -0.2533429 0.91262518 44.230731 -13.463283 0 363500 -13.464105 -13.464105 -20.394999 -15.125059 -21.430025 -24.629912 -13.464105 0 363600 -13.464258 -13.464258 0.23726853 0.0031698099 0.32090141 0.38773437 -13.464258 0 363700 -13.464259 -13.464259 -0.030870987 0.060791049 -0.027762266 -0.12564174 -13.464259 0 363800 -13.46426 -13.46426 -0.027965344 -0.057402912 -0.00075323357 -0.025739886 -13.46426 0 363900 -13.46426 -13.46426 -0.0032111233 -0.0096747587 -0.012976865 0.013018254 -13.46426 0 364000 -13.46426 -13.46426 0.00043992107 0.00073957011 -0.00050611022 0.0010863033 -13.46426 0 364100 -13.46426 -13.46426 -0.00046070489 -6.9715066e-05 -0.001058445 -0.00025395455 -13.46426 0 364188 -13.46426 -13.46426 -3.050722e-05 1.5244614e-05 -7.6523674e-05 -3.02426e-05 -13.46426 0 Loop time of 5.45778 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4632829223 -13.46425961 -13.46425961 Force two-norm initial, final = 0.146474 9.84734e-07 Force max component initial, final = 0.143473 2.4833e-07 Final line search alpha, max atom move = 0.5 1.24165e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2663 | 5.2663 | 5.2663 | 0.0 | 96.49 Neigh | 0.024624 | 0.024624 | 0.024624 | 0.0 | 0.45 Comm | 0.044214 | 0.044214 | 0.044214 | 0.0 | 0.81 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.03 Other | | 0.1209 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 364188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364188 -13.454482 -13.454482 15.015727 -1.8519957 1.4551555 45.44402 -13.454482 0 364200 -13.455303 -13.455303 -1.4055401 -0.62634973 -1.7869209 -1.8033498 -13.455303 0 364300 -13.455492 -13.455492 0.25732153 0.24105167 0.84224048 -0.31132757 -13.455492 0 364400 -13.455497 -13.455497 -0.21208487 -0.42454889 -0.071332872 -0.14037283 -13.455497 0 364500 -13.455498 -13.455498 -0.015931109 -0.017076894 -0.04983697 0.019120537 -13.455498 0 364600 -13.455498 -13.455498 -0.020228082 -0.012100882 -0.028484719 -0.020098647 -13.455498 0 364700 -13.455498 -13.455498 0.0006654689 -0.0028145155 0.0013591224 0.0034517997 -13.455498 0 364800 -13.455498 -13.455498 0.00020837357 0.0016799482 0.00013544749 -0.001190275 -13.455498 0 364900 -13.455498 -13.455498 0.00031678777 -0.00047721444 -0.0018939945 0.0033215723 -13.455498 0 365000 -13.455498 -13.455498 -5.575203e-07 -3.9499798e-05 -0.00010331504 0.00014114228 -13.455498 0 365100 -13.455498 -13.455498 -2.3546085e-06 -1.3554294e-07 -2.6860711e-06 -4.2422116e-06 -13.455498 0 365200 -13.455498 -13.455498 3.4651391e-06 1.6658721e-06 6.2771745e-06 2.4523708e-06 -13.455498 0 365244 -13.455498 -13.455498 3.917099e-09 -7.8395102e-08 3.7453596e-08 5.2692802e-08 -13.455498 0 Loop time of 8.19767 on 1 procs for 1056 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4544822856 -13.4554977111 -13.4554977111 Force two-norm initial, final = 0.150682 4.16385e-10 Force max component initial, final = 0.147479 2.54574e-10 Final line search alpha, max atom move = 0.5 1.27287e-10 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9204 | 7.9204 | 7.9204 | 0.0 | 96.62 Neigh | 0.027968 | 0.027968 | 0.027968 | 0.0 | 0.34 Comm | 0.065058 | 0.065058 | 0.065058 | 0.0 | 0.79 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.002073 | 0.002073 | 0.002073 | 0.0 | 0.03 Other | | 0.1819 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 365244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365244 -13.446388 -13.446388 14.646938 -2.0442313 1.6582813 44.326764 -13.446388 0 365300 -13.447293 -13.447293 -0.2813148 -0.14221876 -0.45034293 -0.25138272 -13.447293 0 365400 -13.447316 -13.447316 -0.094705538 0.032965083 -0.25380088 -0.063280819 -13.447316 0 365500 -13.447316 -13.447316 0.11737526 0.032560001 0.15312859 0.16643719 -13.447316 0 365600 -13.447316 -13.447316 -0.00044244982 -0.0027408799 -0.0022070012 0.0036205316 -13.447316 0 365700 -13.447316 -13.447316 -0.0011299404 -0.0039051202 -0.0003642283 0.00087952724 -13.447316 0 365800 -13.447316 -13.447316 -0.00014453732 -0.00067222083 0.00023095537 7.6535033e-06 -13.447316 0 365900 -13.447316 -13.447316 -4.5336854e-05 -0.0001162256 3.9938639e-05 -5.9723601e-05 -13.447316 0 366000 -13.447316 -13.447316 2.3377676e-06 1.1518782e-05 -7.9967574e-07 -3.7058037e-06 -13.447316 0 366100 -13.447316 -13.447316 1.0728721e-07 3.0135673e-07 -8.722143e-08 1.0772633e-07 -13.447316 0 366169 -13.447316 -13.447316 -1.3543256e-09 -2.2270991e-09 -9.5031746e-10 -8.8556013e-10 -13.447316 0 Loop time of 7.14225 on 1 procs for 925 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 = -13.4463877761 -13.4473162861 -13.4473162861 Force two-norm initial, final = 0.146932 8.96025e-12 Force max component initial, final = 0.143926 7.23557e-12 Final line search alpha, max atom move = 1 7.23557e-12 Iterations, force evaluations = 925 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.884 | 6.884 | 6.884 | 0.0 | 96.38 Neigh | 0.039178 | 0.039178 | 0.039178 | 0.0 | 0.55 Comm | 0.058105 | 0.058105 | 0.058105 | 0.0 | 0.81 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0017297 | 0.0017297 | 0.0017297 | 0.0 | 0.02 Other | | 0.159 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 366169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366169 -13.439277 -13.439277 12.879476 -2.4580128 1.5740193 39.522423 -13.439277 0 366200 -13.439975 -13.439975 2.3675772 5.3011737 -2.3257884 4.1273462 -13.439975 0 366300 -13.440022 -13.440022 -0.16894972 -0.14737163 -0.51500515 0.15552764 -13.440022 0 366400 -13.440024 -13.440024 -0.025705785 -0.1280602 -0.27251894 0.32346178 -13.440024 0 366500 -13.440027 -13.440027 -0.19691474 -0.049245697 -0.30832608 -0.23317245 -13.440027 0 366600 -13.440029 -13.440029 0.0050556589 0.070906434 0.044412419 -0.10015188 -13.440029 0 366700 -13.440029 -13.440029 0.055959953 0.057434827 0.041028634 0.069416398 -13.440029 0 366800 -13.440029 -13.440029 0.0060084542 -0.004529337 -0.0041794626 0.026734162 -13.440029 0 366900 -13.440029 -13.440029 0.0014776073 0.0014722679 -0.0010637631 0.0040243171 -13.440029 0 367000 -13.440029 -13.440029 -0.00046384781 -0.00043311482 -0.0005853039 -0.00037312472 -13.440029 0 367100 -13.440029 -13.440029 9.5688415e-05 0.00032297158 -9.8041503e-05 6.2135163e-05 -13.440029 0 367200 -13.440029 -13.440029 -3.9914883e-06 -0.00030272639 0.00014867016 0.00014208177 -13.440029 0 367231 -13.440029 -13.440029 7.7033499e-08 -1.7571846e-05 1.0013905e-05 7.789042e-06 -13.440029 0 Loop time of 8.35071 on 1 procs for 1062 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4392773063 -13.4400291312 -13.4400291312 Force two-norm initial, final = 0.131194 1.03901e-07 Force max component initial, final = 0.128391 5.71138e-08 Final line search alpha, max atom move = 0.5 2.85569e-08 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0599 | 8.0599 | 8.0599 | 0.0 | 96.52 Neigh | 0.042667 | 0.042667 | 0.042667 | 0.0 | 0.51 Comm | 0.064631 | 0.064631 | 0.064631 | 0.0 | 0.77 Output | 0.0023885 | 0.0023885 | 0.0023885 | 0.0 | 0.03 Modify | 0.0018785 | 0.0018785 | 0.0018785 | 0.0 | 0.02 Other | | 0.1792 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 367231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367231 -13.433211 -13.433211 11.032547 -2.7601803 1.6118302 34.245991 -13.433211 0 367300 -13.433766 -13.433766 -0.10233319 0.96495284 -1.848671 0.57671854 -13.433766 0 367400 -13.433778 -13.433778 0.00077625237 -0.04708438 0.048239307 0.0011738309 -13.433778 0 367500 -13.433778 -13.433778 0.010693065 0.0016573745 0.0072733676 0.023148452 -13.433778 0 367600 -13.433778 -13.433778 0.002995511 -0.0033890181 0.019207866 -0.0068323146 -13.433778 0 367700 -13.433778 -13.433778 0.0014277253 -0.0022762493 0.0027771271 0.0037822982 -13.433778 0 367800 -13.433778 -13.433778 0.00043534725 -0.00010897091 -0.0021558967 0.0035709094 -13.433778 0 367900 -13.433778 -13.433778 3.9667822e-05 3.0692392e-05 -0.00026142973 0.00034974081 -13.433778 0 367937 -13.433778 -13.433778 -3.2167886e-07 -5.6177798e-07 4.7118763e-07 -8.7444621e-07 -13.433778 0 Loop time of 4.67892 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4332109439 -13.4337780236 -13.4337780236 Force two-norm initial, final = 0.113862 2.30757e-07 Force max component initial, final = 0.111302 4.91378e-08 Final line search alpha, max atom move = 0.5 2.45689e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5146 | 4.5146 | 4.5146 | 0.0 | 96.49 Neigh | 0.028346 | 0.028346 | 0.028346 | 0.0 | 0.61 Comm | 0.034667 | 0.034667 | 0.034667 | 0.0 | 0.74 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.02 Other | | 0.1003 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 367937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367937 -13.428211 -13.428211 9.012572 -2.5114653 1.0793183 28.469863 -13.428211 0 368000 -13.428595 -13.428595 -0.95961622 -0.11712528 -1.7059687 -1.0557547 -13.428595 0 368100 -13.428606 -13.428606 -0.056705898 -0.12696882 0.022585962 -0.065734838 -13.428606 0 368200 -13.428606 -13.428606 -0.044954833 -0.076899392 0.071907228 -0.12987233 -13.428606 0 368300 -13.428607 -13.428607 -0.048857519 -0.055311156 -0.20482091 0.11355951 -13.428607 0 368400 -13.428607 -13.428607 0.039017292 0.044347792 0.04647396 0.026230125 -13.428607 0 368500 -13.428607 -13.428607 -0.0050482309 -0.0079493013 0.0059488541 -0.013144245 -13.428607 0 368503 -13.428607 -13.428607 0.00011707135 0.0010437231 0.0010402515 -0.0017327605 -13.428607 0 Loop time of 3.96297 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 = -13.4282110922 -13.4286066885 -13.4286066885 Force two-norm initial, final = 0.094688 9.5229e-06 Force max component initial, final = 0.0925667 5.63385e-06 Final line search alpha, max atom move = 1 5.63385e-06 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8286 | 3.8286 | 3.8286 | 0.0 | 96.61 Neigh | 0.020222 | 0.020222 | 0.020222 | 0.0 | 0.51 Comm | 0.028685 | 0.028685 | 0.028685 | 0.0 | 0.72 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.02 Other | | 0.08469 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 368503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368503 -13.424256 -13.424256 7.1010495 -2.1373703 0.92582437 22.514694 -13.424256 0 368600 -13.424508 -13.424508 -0.0076098781 -0.026058662 0.011077272 -0.0078482435 -13.424508 0 368700 -13.424508 -13.424508 0.00017842441 0.0018762777 -0.00549603 0.0041550255 -13.424508 0 368800 -13.424508 -13.424508 0.0057503004 0.012753378 0.0023899467 0.0021075771 -13.424508 0 368900 -13.424508 -13.424508 -0.0022622566 -0.0051302272 -0.0023596678 0.00070312523 -13.424508 0 369000 -13.424508 -13.424508 0.0047862914 0.0061314831 0.0029755578 0.0052518332 -13.424508 0 369100 -13.424508 -13.424508 -0.00028056867 -0.00076508901 0.0004061318 -0.00048274881 -13.424508 0 369200 -13.424508 -13.424508 -1.894613e-07 7.4304041e-05 -0.0002633773 0.00018850487 -13.424508 0 369207 -13.424508 -13.424508 -1.9795557e-05 9.0148752e-06 4.3475194e-06 -7.2749064e-05 -13.424508 0 Loop time of 4.88033 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4242559657 -13.4245080552 -13.4245080552 Force two-norm initial, final = 0.074951 3.49609e-07 Force max component initial, final = 0.0732295 2.36617e-07 Final line search alpha, max atom move = 0.5 1.18309e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7146 | 4.7146 | 4.7146 | 0.0 | 96.60 Neigh | 0.025203 | 0.025203 | 0.025203 | 0.0 | 0.52 Comm | 0.035419 | 0.035419 | 0.035419 | 0.0 | 0.73 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.02 Other | | 0.1042 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 369207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369207 -13.421314 -13.421314 5.3091709 -1.6276427 0.69329278 16.861863 -13.421314 0 369300 -13.421455 -13.421455 0.086353027 -0.0064056466 0.16332845 0.10213628 -13.421455 0 369400 -13.421455 -13.421455 0.015525927 0.010383916 -0.022074431 0.058268296 -13.421455 0 369500 -13.421456 -13.421456 0.081777221 0.11794428 0.13366527 -0.0062778906 -13.421456 0 369600 -13.421456 -13.421456 0.016452348 0.075901253 -0.042381859 0.01583765 -13.421456 0 369700 -13.421456 -13.421456 -3.65092e-06 6.1595965e-05 -8.8761518e-05 1.6212793e-05 -13.421456 0 369800 -13.421456 -13.421456 1.6046943e-05 0.00012727468 -9.1430283e-05 1.2296435e-05 -13.421456 0 369900 -13.421456 -13.421456 -5.0819359e-08 6.320234e-07 -9.2726556e-08 -6.9175493e-07 -13.421456 0 369903 -13.421456 -13.421456 -1.8410342e-08 -1.1129864e-07 4.082814e-07 -3.5221379e-07 -13.421456 0 Loop time of 4.80527 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 = -13.421313927 -13.4214558997 -13.4214558997 Force two-norm initial, final = 0.0561311 1.94434e-09 Force max component initial, final = 0.0548589 1.32857e-09 Final line search alpha, max atom move = 1 1.32857e-09 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6472 | 4.6472 | 4.6472 | 0.0 | 96.71 Neigh | 0.018002 | 0.018002 | 0.018002 | 0.0 | 0.37 Comm | 0.035185 | 0.035185 | 0.035185 | 0.0 | 0.73 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.02 Other | | 0.104 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369903 -13.419359 -13.419359 3.614921 -1.0080227 0.51212105 11.340665 -13.419359 0 370000 -13.419422 -13.419422 -0.025562654 -0.1304701 -0.31454377 0.36832591 -13.419422 0 370100 -13.419423 -13.419423 0.033315673 0.063935573 -0.015584091 0.051595538 -13.419423 0 370200 -13.419423 -13.419423 0.0047926531 0.012512204 -0.00422045 0.0060862049 -13.419423 0 370300 -13.419423 -13.419423 -0.0025048497 0.0019739411 -0.0054548414 -0.0040336487 -13.419423 0 370400 -13.419423 -13.419423 -0.00061827456 -0.00033379431 -0.00072327713 -0.00079775226 -13.419423 0 370500 -13.419423 -13.419423 -0.0002428817 -0.00020522495 -0.0003802204 -0.00014319974 -13.419423 0 370600 -13.419423 -13.419423 -5.4268195e-06 -3.0618373e-05 -1.506202e-06 1.5844117e-05 -13.419423 0 370700 -13.419423 -13.419423 2.250263e-08 4.3956237e-07 1.0124764e-06 -1.3845309e-06 -13.419423 0 370800 -13.419423 -13.419423 7.5850181e-09 5.1793018e-09 7.7618068e-09 9.8139459e-09 -13.419423 0 370853 -13.419423 -13.419423 -1.9399654e-11 -5.3134795e-11 -3.7128432e-11 3.2064265e-11 -13.419423 0 Loop time of 6.8436 on 1 procs for 950 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 = -13.4193591673 -13.4194232596 -13.4194232596 Force two-norm initial, final = 0.0377186 7.12893e-13 Force max component initial, final = 0.036904 1.72935e-13 Final line search alpha, max atom move = 1 1.72935e-13 Iterations, force evaluations = 950 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6355 | 6.6355 | 6.6355 | 0.0 | 96.96 Neigh | 0.010759 | 0.010759 | 0.010759 | 0.0 | 0.16 Comm | 0.04831 | 0.04831 | 0.04831 | 0.0 | 0.71 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.02 Other | | 0.1477 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370853 -13.418376 -13.418376 1.7353581 -0.6415769 0.19416213 5.6534891 -13.418376 0 370900 -13.418391 -13.418391 0.10787671 0.18957981 0.12042888 0.013621436 -13.418391 0 371000 -13.418392 -13.418392 -0.13700425 -0.21000362 0.021328313 -0.22233745 -13.418392 0 371100 -13.418392 -13.418392 -0.032674252 -0.073431111 -0.03221949 0.0076278461 -13.418392 0 371200 -13.418392 -13.418392 0.055296863 0.095070066 -0.014470087 0.085290609 -13.418392 0 371300 -13.418393 -13.418393 8.1441677e-05 0.00016700081 0.0003008339 -0.00022350968 -13.418393 0 371400 -13.418393 -13.418393 -0.0002589634 0.00010017682 -0.00040083804 -0.000476229 -13.418393 0 371500 -13.418393 -13.418393 1.2160339e-07 1.2220797e-07 7.7081127e-08 1.6552106e-07 -13.418393 0 371559 -13.418393 -13.418393 -7.1111331e-10 1.2887809e-09 -3.9318809e-09 5.0976009e-10 -13.418393 0 Loop time of 5.72904 on 1 procs for 706 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4183761273 -13.4183926236 -13.4183926236 Force two-norm initial, final = 0.0188491 2.17178e-10 Force max component initial, final = 0.0183999 5.5373e-11 Final line search alpha, max atom move = 0.5 2.76865e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5479 | 5.5479 | 5.5479 | 0.0 | 96.84 Neigh | 0.0065534 | 0.0065534 | 0.0065534 | 0.0 | 0.11 Comm | 0.037715 | 0.037715 | 0.037715 | 0.0 | 0.66 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.01 Other | | 0.1359 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 371559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371559 -13.418342 -13.418342 0.23296408 0.20527672 0.090759309 0.4028562 -13.418342 0 371600 -13.418343 -13.418343 0.021433465 0.013280911 0.0019310012 0.049088483 -13.418343 0 371700 -13.418343 -13.418343 -0.005438497 -0.0078142165 -0.0047023622 -0.0037989123 -13.418343 0 371800 -13.418343 -13.418343 0.0013332896 0.003757383 0.0011263375 -0.00088385152 -13.418343 0 371900 -13.418343 -13.418343 7.2331351e-05 5.1329348e-05 -0.0002843614 0.00045002611 -13.418343 0 371907 -13.418343 -13.418343 0.00073872319 0.00050476786 0.00074949777 0.00096190395 -13.418343 0 Loop time of 2.43463 on 1 procs for 348 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 = -13.4183424909 -13.4183425611 -13.4183425611 Force two-norm initial, final = 0.00151502 4.34884e-06 Force max component initial, final = 0.00131124 3.13087e-06 Final line search alpha, max atom move = 1 3.13087e-06 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3633 | 2.3633 | 2.3633 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017411 | 0.017411 | 0.017411 | 0.0 | 0.72 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.02 Other | | 0.05336 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371907 -13.419261 -13.419261 -1.6102807 0.42581274 -0.19524963 -5.0614053 -13.419261 0 372000 -13.419273 -13.419273 0.37801617 0.053572043 0.73510201 0.34537444 -13.419273 0 372100 -13.419274 -13.419274 -0.021572885 0.099329908 -0.057790019 -0.10625855 -13.419274 0 372200 -13.419274 -13.419274 -0.022615439 -0.036504437 -0.027976018 -0.0033658617 -13.419274 0 372300 -13.419274 -13.419274 0.0010976018 0.0019866402 0.00042092791 0.00088523747 -13.419274 0 372400 -13.419274 -13.419274 -9.7444869e-05 0.00025557273 -0.00093716545 0.00038925811 -13.419274 0 372500 -13.419274 -13.419274 -0.00012599641 -8.2574597e-05 -0.00011324218 -0.00018217244 -13.419274 0 372600 -13.419274 -13.419274 2.2137e-05 5.2479168e-05 8.9750506e-06 4.9567823e-06 -13.419274 0 372613 -13.419274 -13.419274 -7.2451969e-08 5.6699528e-08 -9.2237045e-08 -1.8181839e-07 -13.419274 0 Loop time of 4.59127 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4192609133 -13.419274046 -13.419274046 Force two-norm initial, final = 0.0168144 4.61326e-08 Force max component initial, final = 0.0164743 1.15963e-08 Final line search alpha, max atom move = 0.5 5.79815e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4555 | 4.4555 | 4.4555 | 0.0 | 97.04 Neigh | 0.001899 | 0.001899 | 0.001899 | 0.0 | 0.04 Comm | 0.033253 | 0.033253 | 0.033253 | 0.0 | 0.72 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.02 Other | | 0.09967 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372613 -13.421146 -13.421146 -3.1443874 0.97295724 -0.40807342 -9.998046 -13.421146 0 372700 -13.421201 -13.421201 -0.0093353755 0.048451269 -0.00051354933 -0.075943846 -13.421201 0 372800 -13.421201 -13.421201 0.0055858759 -0.00093897147 0.010044491 0.0076521078 -13.421201 0 372900 -13.421201 -13.421201 -0.00018385407 -0.0015367386 0.00026324267 0.00072193376 -13.421201 0 373000 -13.421201 -13.421201 2.4209217e-05 -2.1213415e-05 6.3226082e-05 3.0614984e-05 -13.421201 0 373100 -13.421201 -13.421201 2.1982802e-06 1.1171198e-05 -2.0688225e-06 -2.5075349e-06 -13.421201 0 373134 -13.421201 -13.421201 -3.0985496e-08 8.4638802e-09 -1.9490994e-08 -8.1929373e-08 -13.421201 0 Loop time of 3.09769 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4211464218 -13.4212007846 -13.4212007846 Force two-norm initial, final = 0.0332857 4.157e-10 Force max component initial, final = 0.0325402 2.66652e-10 Final line search alpha, max atom move = 0.5 1.33326e-10 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3 | 3 | 3 | 0.0 | 96.85 Neigh | 0.0067892 | 0.0067892 | 0.0067892 | 0.0 | 0.22 Comm | 0.023121 | 0.023121 | 0.023121 | 0.0 | 0.75 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.02 Other | | 0.0672 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373134 -13.424011 -13.424011 -4.7168946 1.4132533 -0.60747647 -14.956461 -13.424011 0 373200 -13.424134 -13.424134 0.11652505 -0.83152252 0.27698228 0.90411537 -13.424134 0 373300 -13.424135 -13.424135 0.012720643 -0.029475973 0.029458865 0.038179037 -13.424135 0 373400 -13.424135 -13.424135 0.033008756 0.051416556 0.034834232 0.012775481 -13.424135 0 373500 -13.424135 -13.424135 0.053291347 0.10633625 0.0075979415 0.045939844 -13.424135 0 373600 -13.424135 -13.424135 -0.015522688 -0.014661786 -0.0013585433 -0.030547735 -13.424135 0 373700 -13.424135 -13.424135 -5.7856243e-05 0.00061070318 -0.0013581511 0.0005738792 -13.424135 0 373800 -13.424135 -13.424135 0.00035869824 -0.00033097867 0.0012102886 0.00019678473 -13.424135 0 373863 -13.424135 -13.424135 -1.0181327e-05 -8.9057679e-06 -5.9938243e-06 -1.5644388e-05 -13.424135 0 Loop time of 4.74645 on 1 procs for 729 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4240106181 -13.4241348072 -13.4241348072 Force two-norm initial, final = 0.0497797 4.73999e-07 Force max component initial, final = 0.0486715 1.1436e-07 Final line search alpha, max atom move = 0.5 5.71798e-08 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5977 | 4.5977 | 4.5977 | 0.0 | 96.87 Neigh | 0.012992 | 0.012992 | 0.012992 | 0.0 | 0.27 Comm | 0.034353 | 0.034353 | 0.034353 | 0.0 | 0.72 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.02 Other | | 0.1005 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 373863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373863 -13.427884 -13.427884 -6.3032734 1.6887597 -0.81129464 -19.787285 -13.427884 0 373900 -13.428092 -13.428092 -0.15241621 1.0779083 0.23624918 -1.7714062 -13.428092 0 374000 -13.428106 -13.428106 -0.082356049 -0.03060859 -0.27865619 0.062196633 -13.428106 0 374100 -13.428106 -13.428106 0.091613963 0.17600932 0.071856529 0.026976042 -13.428106 0 374200 -13.428106 -13.428106 -0.0091515558 0.016238409 0.047517879 -0.091210955 -13.428106 0 374300 -13.428106 -13.428106 0.011761442 0.015333764 0.036705318 -0.016754757 -13.428106 0 374400 -13.428106 -13.428106 -0.01230555 -0.0049475785 -0.019438626 -0.012530444 -13.428106 0 374500 -13.428106 -13.428106 -0.00022275199 0.00057773766 -0.0015832117 0.00033721807 -13.428106 0 374600 -13.428106 -13.428106 0.00095851047 0.0022543349 0.0021142937 -0.0014930973 -13.428106 0 374700 -13.428106 -13.428106 -4.3328275e-05 0.00016445209 0.00013746438 -0.00043190129 -13.428106 0 374800 -13.428106 -13.428106 -1.8125698e-05 2.6303254e-06 4.5437024e-06 -6.1551123e-05 -13.428106 0 374900 -13.428106 -13.428106 -7.4035293e-05 -4.4929163e-05 -6.0046211e-05 -0.0001171305 -13.428106 0 374920 -13.428106 -13.428106 -2.2646359e-07 -1.615272e-07 -3.0242669e-07 -2.1543688e-07 -13.428106 0 Loop time of 6.61698 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4278843374 -13.4281063263 -13.4281063263 Force two-norm initial, final = 0.0658057 2.96432e-08 Force max component initial, final = 0.0643787 6.28897e-09 Final line search alpha, max atom move = 0.5 3.14449e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4055 | 6.4055 | 6.4055 | 0.0 | 96.80 Neigh | 0.019791 | 0.019791 | 0.019791 | 0.0 | 0.30 Comm | 0.048542 | 0.048542 | 0.048542 | 0.0 | 0.73 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.02 Other | | 0.1418 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 374920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374920 -13.432799 -13.432799 -7.7907813 2.0328248 -0.98148147 -24.423687 -13.432799 0 375000 -13.433117 -13.433117 -1.3284278 0.10894748 -1.2121805 -2.8820502 -13.433117 0 375100 -13.433135 -13.433135 0.12834891 0.71082619 0.57575464 -0.90153409 -13.433135 0 375200 -13.433142 -13.433142 -0.29693283 0.085612862 -0.58153393 -0.39487743 -13.433142 0 375300 -13.433145 -13.433145 -0.061634373 -0.014997738 -0.10124546 -0.068659918 -13.433145 0 375400 -13.433145 -13.433145 0.0020215037 0.011918042 0.0013574858 -0.0072110163 -13.433145 0 375500 -13.433145 -13.433145 -2.5776979e-05 0.00010628837 -2.9881364e-05 -0.00015373795 -13.433145 0 375600 -13.433145 -13.433145 -0.00010605654 -0.00013808616 -9.7774882e-05 -8.2308569e-05 -13.433145 0 375631 -13.433145 -13.433145 -6.6839081e-09 1.1043007e-06 6.0706395e-07 -1.7314164e-06 -13.433145 0 Loop time of 4.44939 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4327994678 -13.4331451623 -13.4331451623 Force two-norm initial, final = 0.0812054 9.03118e-09 Force max component initial, final = 0.0794414 5.6317e-09 Final line search alpha, max atom move = 0.5 2.81585e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2995 | 4.2995 | 4.2995 | 0.0 | 96.63 Neigh | 0.018806 | 0.018806 | 0.018806 | 0.0 | 0.42 Comm | 0.033748 | 0.033748 | 0.033748 | 0.0 | 0.76 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.02 Other | | 0.09643 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 375631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375631 -13.438771 -13.438771 -9.1850185 2.2586554 -1.1792738 -28.634437 -13.438771 0 375700 -13.439246 -13.439246 0.47373882 1.1142716 -0.095339339 0.40228425 -13.439246 0 375800 -13.439259 -13.439259 -0.22545859 -0.12937264 -0.36790145 -0.17910169 -13.439259 0 375900 -13.43926 -13.43926 -0.027983796 -0.023781168 -0.1518857 0.091715481 -13.43926 0 376000 -13.439261 -13.439261 0.015297794 -0.068011229 0.14092525 -0.02702064 -13.439261 0 376100 -13.439261 -13.439261 0.00044228517 -0.0017736405 -0.0018598037 0.0049602998 -13.439261 0 376200 -13.439261 -13.439261 0.00076143934 0.002266244 -0.00045876897 0.00047684303 -13.439261 0 376300 -13.439261 -13.439261 3.4622476e-05 0.00018711086 2.4138555e-05 -0.00010738199 -13.439261 0 376387 -13.439261 -13.439261 1.632732e-06 -8.7170328e-06 7.3288306e-06 6.2863984e-06 -13.439261 0 Loop time of 4.87849 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4387713753 -13.4392606691 -13.4392606691 Force two-norm initial, final = 0.0951894 5.74083e-08 Force max component initial, final = 0.0931058 2.83308e-08 Final line search alpha, max atom move = 0.5 1.41654e-08 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7035 | 4.7035 | 4.7035 | 0.0 | 96.41 Neigh | 0.03136 | 0.03136 | 0.03136 | 0.0 | 0.64 Comm | 0.037205 | 0.037205 | 0.037205 | 0.0 | 0.76 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.02 Other | | 0.1054 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 36 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 : 376387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376387 -13.445775 -13.445775 -10.5642 2.0470345 -1.1973827 -32.542251 -13.445775 0 376400 -13.446297 -13.446297 -0.0014724023 -0.6792793 1.2623563 -0.58749422 -13.446297 0 376500 -13.446413 -13.446413 0.36008793 1.2674061 -0.24125998 0.054117643 -13.446413 0 376600 -13.446418 -13.446418 0.33908199 0.42977085 0.72185931 -0.1343842 -13.446418 0 376700 -13.44642 -13.44642 0.0029222712 0.08739606 -0.15997422 0.081344976 -13.44642 0 376800 -13.446423 -13.446423 0.00058456828 0.0045319587 -0.0072618076 0.0044835538 -13.446423 0 376900 -13.446423 -13.446423 -0.0014700689 -7.2185888e-05 -0.00055558628 -0.0037824346 -13.446423 0 377000 -13.446423 -13.446423 -0.00043178001 -0.00060263025 -0.0004488803 -0.00024382948 -13.446423 0 377100 -13.446423 -13.446423 4.2596392e-08 1.1981595e-07 -1.415688e-06 1.4236612e-06 -13.446423 0 377200 -13.446423 -13.446423 2.2637062e-07 1.4444209e-06 1.7523055e-06 -2.5176145e-06 -13.446423 0 377300 -13.446423 -13.446423 -2.2297242e-07 6.0582197e-08 -1.5378081e-07 -5.7571864e-07 -13.446423 0 377400 -13.446423 -13.446423 -4.6496337e-09 -1.6790625e-09 -1.0121977e-08 -2.1478615e-09 -13.446423 0 377480 -13.446423 -13.446423 -5.4799894e-10 3.8401194e-09 -2.4685383e-09 -3.0155779e-09 -13.446423 0 Loop time of 7.01444 on 1 procs for 1093 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 = -13.4457748661 -13.4464227016 -13.4464227016 Force two-norm initial, final = 0.108035 1.78646e-11 Force max component initial, final = 0.10577 1.24747e-11 Final line search alpha, max atom move = 1 1.24747e-11 Iterations, force evaluations = 1093 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7834 | 6.7834 | 6.7834 | 0.0 | 96.71 Neigh | 0.026149 | 0.026149 | 0.026149 | 0.0 | 0.37 Comm | 0.052301 | 0.052301 | 0.052301 | 0.0 | 0.75 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.02 Other | | 0.1512 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377480 -13.453715 -13.453715 -11.683927 1.8446975 -1.3029243 -35.593553 -13.453715 0 377500 -13.454395 -13.454395 1.8792293 -2.9539922 11.546876 -2.9551961 -13.454395 0 377600 -13.4545 -13.4545 -0.061297287 0.84441557 -0.10576238 -0.92254506 -13.4545 0 377700 -13.454502 -13.454502 -0.26207326 -0.29148017 -0.38017195 -0.11456767 -13.454502 0 377800 -13.454503 -13.454503 -0.19806893 -0.14736225 -0.30011057 -0.14673399 -13.454503 0 377900 -13.454504 -13.454504 0.055321311 0.024505614 0.058797735 0.082660585 -13.454504 0 378000 -13.454504 -13.454504 0.0034733644 -0.00022614709 0.00017175611 0.010474484 -13.454504 0 378100 -13.454504 -13.454504 0.00099612604 0.0006591778 0.00075525264 0.0015739477 -13.454504 0 378186 -13.454504 -13.454504 -2.9808594e-06 1.8095958e-07 -7.4940038e-06 -1.6295339e-06 -13.454504 0 Loop time of 4.48082 on 1 procs for 706 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.453714992 -13.4545041601 -13.4545041601 Force two-norm initial, final = 0.118089 3.98307e-07 Force max component initial, final = 0.115634 7.81509e-08 Final line search alpha, max atom move = 0.5 3.90755e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2958 | 4.2958 | 4.2958 | 0.0 | 95.87 Neigh | 0.039304 | 0.039304 | 0.039304 | 0.0 | 0.88 Comm | 0.034406 | 0.034406 | 0.034406 | 0.0 | 0.77 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.02 Other | | 0.1104 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 42 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 : 378186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378186 -13.462322 -13.462322 -12.511007 1.2566186 -1.1416135 -37.648027 -13.462322 0 378200 -13.463035 -13.463035 -1.4344185 -4.5703868 0.72092216 -0.45379073 -13.463035 0 378300 -13.463188 -13.463188 -0.3620754 -0.1148408 0.50156902 -1.4729544 -13.463188 0 378400 -13.463201 -13.463201 0.018113071 0.73828042 0.072462365 -0.75640357 -13.463201 0 378500 -13.463204 -13.463204 -0.11765493 -0.084970931 0.14384779 -0.41184164 -13.463204 0 378600 -13.463207 -13.463207 0.14198601 0.13317356 0.31021905 -0.017434588 -13.463207 0 378700 -13.463207 -13.463207 -0.025884323 -0.041060681 -0.012088448 -0.024503839 -13.463207 0 378800 -13.463207 -13.463207 -0.022062991 0.0083313902 -0.067499998 -0.0070203655 -13.463207 0 378900 -13.463207 -13.463207 0.0048737868 0.010352835 0.00039718579 0.0038713394 -13.463207 0 379000 -13.463207 -13.463207 0.0035332194 0.007865926 -0.0017984205 0.0045321527 -13.463207 0 379100 -13.463207 -13.463207 1.6767025e-05 0.0023623955 -0.0010303093 -0.0012817851 -13.463207 0 379200 -13.463207 -13.463207 -0.0014510708 -0.0013291593 -0.0010566539 -0.0019673992 -13.463207 0 379300 -13.463207 -13.463207 0.00032276532 0.00010298961 -5.6905196e-05 0.00092221154 -13.463207 0 379400 -13.463207 -13.463207 0.00098347357 0.00099522296 0.0010332557 0.00092194204 -13.463207 0 379500 -13.463207 -13.463207 4.9404912e-05 9.6651613e-05 0.00011978544 -6.8222318e-05 -13.463207 0 379592 -13.463207 -13.463207 9.6005924e-07 -5.8925244e-07 -2.9764662e-07 3.7670768e-06 -13.463207 0 Loop time of 8.49035 on 1 procs for 1406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4623222008 -13.4632074485 -13.4632074485 Force two-norm initial, final = 0.124735 1.73264e-08 Force max component initial, final = 0.122248 1.22329e-08 Final line search alpha, max atom move = 0.5 6.11644e-09 Iterations, force evaluations = 1406 2807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1722 | 8.1722 | 8.1722 | 0.0 | 96.25 Neigh | 0.067945 | 0.067945 | 0.067945 | 0.0 | 0.80 Comm | 0.066545 | 0.066545 | 0.066545 | 0.0 | 0.78 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.02 Other | | 0.1819 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 379592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379592 -13.471086 -13.471086 -12.175647 0.64724866 -0.60650109 -36.567689 -13.471086 0 379600 -13.471662 -13.471662 1.0731048 -1.0351995 -0.53432229 4.788836 -13.471662 0 379700 -13.471944 -13.471944 0.27379449 -0.10379873 1.3184226 -0.39324035 -13.471944 0 379800 -13.471946 -13.471946 -0.13535164 -0.18746044 -0.10644609 -0.1121484 -13.471946 0 379900 -13.471947 -13.471947 -0.0025318853 0.00032383211 -0.0049087191 -0.003010769 -13.471947 0 380000 -13.471947 -13.471947 -0.00045674926 -0.0013968446 0.00034532596 -0.00031872915 -13.471947 0 380100 -13.471947 -13.471947 -2.7242314e-05 4.1560567e-05 -8.4610299e-05 -3.867721e-05 -13.471947 0 380200 -13.471947 -13.471947 2.7436142e-05 4.8270678e-05 8.7970445e-06 2.5240703e-05 -13.471947 0 380298 -13.471947 -13.471947 -2.313173e-09 1.3775292e-09 -4.6439733e-09 -3.673075e-09 -13.471947 0 Loop time of 4.23066 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4710858778 -13.4719465725 -13.4719465725 Force two-norm initial, final = 0.121121 4.32523e-10 Force max component initial, final = 0.11868 8.04271e-11 Final line search alpha, max atom move = 0.5 4.02135e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0712 | 4.0712 | 4.0712 | 0.0 | 96.23 Neigh | 0.034991 | 0.034991 | 0.034991 | 0.0 | 0.83 Comm | 0.03302 | 0.03302 | 0.03302 | 0.0 | 0.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.02 Other | | 0.09057 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 380298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380298 -13.479117 -13.479117 -11.231702 -0.75354172 -0.25156423 -32.69 -13.479117 0 380300 -13.479148 -13.479148 -3.4726727 -4.7659056 -4.9046771 -0.74743535 -13.479148 0 380400 -13.479782 -13.479782 -0.16691131 0.10942172 0.18755873 -0.79771438 -13.479782 0 380500 -13.479801 -13.479801 0.25642818 0.47607297 -0.0050639723 0.29827553 -13.479801 0 380600 -13.479803 -13.479803 0.0031058471 0.0088113002 -0.0028543295 0.0033605706 -13.479803 0 380700 -13.479803 -13.479803 -0.0084258933 -0.001574248 -0.012937886 -0.010765545 -13.479803 0 380800 -13.479803 -13.479803 6.3308641e-05 4.769877e-05 7.0625569e-05 7.1601583e-05 -13.479803 0 380900 -13.479803 -13.479803 -1.2604458e-05 -1.9348295e-05 -4.8086037e-06 -1.3656474e-05 -13.479803 0 381000 -13.479803 -13.479803 2.1400586e-08 -1.4106381e-09 1.589257e-08 4.9719825e-08 -13.479803 0 381045 -13.479803 -13.479803 -1.2396615e-09 -2.6156253e-09 -2.8152849e-09 1.7119256e-09 -13.479803 0 Loop time of 4.70613 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4791169425 -13.4798031079 -13.4798031079 Force two-norm initial, final = 0.108261 2.71311e-11 Force max component initial, final = 0.106044 9.12904e-12 Final line search alpha, max atom move = 0.5 4.56452e-12 Iterations, force evaluations = 747 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5123 | 4.5123 | 4.5123 | 0.0 | 95.88 Neigh | 0.056102 | 0.056102 | 0.056102 | 0.0 | 1.19 Comm | 0.036931 | 0.036931 | 0.036931 | 0.0 | 0.78 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.02 Other | | 0.09978 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381045 -13.485217 -13.485217 -8.3500956 -2.0393851 0.98766632 -23.998568 -13.485217 0 381100 -13.485568 -13.485568 0.54937981 1.1605728 -0.062454303 0.55002091 -13.485568 0 381200 -13.485583 -13.485583 -0.087056548 0.15568641 -0.37956198 -0.037294072 -13.485583 0 381300 -13.485586 -13.485586 0.28068131 0.35699797 -0.011548515 0.49659448 -13.485586 0 381400 -13.485587 -13.485587 -0.024083054 -0.05885549 -0.010813456 -0.0025802148 -13.485587 0 381500 -13.485587 -13.485587 0.019344648 0.019189913 0.021564518 0.017279512 -13.485587 0 381600 -13.485587 -13.485587 -0.01750008 -0.016015926 -0.020663394 -0.015820919 -13.485587 0 381700 -13.485587 -13.485587 0.014223919 0.01059878 0.019212769 0.012860206 -13.485587 0 381800 -13.485587 -13.485587 -0.00022811472 0.0022068233 -0.002857748 -3.3419488e-05 -13.485587 0 381807 -13.485587 -13.485587 -0.00018406416 -0.00014271057 -0.00022367246 -0.00018580946 -13.485587 0 Loop time of 4.61982 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4852171109 -13.4855866815 -13.4855866815 Force two-norm initial, final = 0.0798158 1.28657e-06 Force max component initial, final = 0.0778169 7.25048e-07 Final line search alpha, max atom move = 0.5 3.62524e-07 Iterations, force evaluations = 762 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4601 | 4.4601 | 4.4601 | 0.0 | 96.54 Neigh | 0.026266 | 0.026266 | 0.026266 | 0.0 | 0.57 Comm | 0.034792 | 0.034792 | 0.034792 | 0.0 | 0.75 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.02 Other | | 0.09775 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 Neighbor list builds = 30 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 : 381807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381807 -13.488149 -13.488149 -3.9834342 -3.3325032 2.4607352 -11.078534 -13.488149 0 381900 -13.488225 -13.488225 0.025712327 0.050107805 0.018301068 0.0087281067 -13.488225 0 382000 -13.488225 -13.488225 -0.019080288 -0.020112329 0.01753103 -0.054659566 -13.488225 0 382100 -13.488226 -13.488226 -0.0047046565 -0.026794667 0.002307034 0.010373663 -13.488226 0 382200 -13.488226 -13.488226 0.0005438517 0.00059806851 0.00083827541 0.00019521119 -13.488226 0 382300 -13.488226 -13.488226 0.00018308028 0.00036907838 0.00058923374 -0.00040907128 -13.488226 0 382400 -13.488226 -13.488226 -0.00012970825 6.147313e-05 -0.00018428392 -0.00026631394 -13.488226 0 382500 -13.488226 -13.488226 -3.8867102e-05 -5.5470544e-05 -2.8534628e-05 -3.2596133e-05 -13.488226 0 382513 -13.488226 -13.488226 -1.5191371e-09 1.1029898e-07 -1.3150381e-07 1.6647419e-08 -13.488226 0 Loop time of 4.36664 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4881491166 -13.4882255063 -13.4882255063 Force two-norm initial, final = 0.0390736 6.0804e-08 Force max component initial, final = 0.0359121 1.42121e-08 Final line search alpha, max atom move = 0.5 7.10607e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2308 | 4.2308 | 4.2308 | 0.0 | 96.89 Neigh | 0.0097246 | 0.0097246 | 0.0097246 | 0.0 | 0.22 Comm | 0.032144 | 0.032144 | 0.032144 | 0.0 | 0.74 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.02 Other | | 0.09317 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 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 : 382513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382513 -13.487321 -13.487321 1.1879962 -4.495787 3.9756826 4.0840931 -13.487321 0 382600 -13.487332 -13.487332 0.0020526245 -0.00085222664 0.01840332 -0.011393219 -13.487332 0 382700 -13.487332 -13.487332 -0.0068706562 -0.0057730146 -0.0090309594 -0.0058079947 -13.487332 0 382800 -13.487332 -13.487332 -0.0050414656 -0.0051358318 -0.0084053071 -0.001583258 -13.487332 0 382900 -13.487332 -13.487332 -0.00029085031 -0.00052421715 0.00029897956 -0.00064731334 -13.487332 0 383000 -13.487332 -13.487332 -5.1941438e-06 -2.6688991e-06 -3.7407865e-07 -1.2539454e-05 -13.487332 0 383100 -13.487332 -13.487332 -4.3364803e-07 -1.8358501e-07 -5.2322664e-07 -5.9413242e-07 -13.487332 0 383200 -13.487332 -13.487332 -9.4079165e-08 -6.4928322e-08 -3.6229835e-08 -1.8107934e-07 -13.487332 0 383206 -13.487332 -13.487332 2.2639889e-09 1.2151317e-07 -5.6694285e-08 -5.8026914e-08 -13.487332 0 Loop time of 4.21148 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4873205898 -13.4873320455 -13.4873320455 Force two-norm initial, final = 0.0236935 4.97776e-10 Force max component initial, final = 0.0145716 3.93905e-10 Final line search alpha, max atom move = 1 3.93905e-10 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0875 | 4.0875 | 4.0875 | 0.0 | 97.06 Neigh | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.04 Comm | 0.030729 | 0.030729 | 0.030729 | 0.0 | 0.73 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.02 Other | | 0.09072 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 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 : 383206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383206 -13.483284 -13.483284 6.0315499 -5.2645945 5.304349 18.054895 -13.483284 0 383300 -13.483463 -13.483463 -0.034138347 0.68929457 -0.95811322 0.16640362 -13.483463 0 383400 -13.483467 -13.483467 0.087781278 0.10470566 0.020627607 0.13801057 -13.483467 0 383500 -13.483467 -13.483467 -0.046031923 -0.14175846 -0.1105044 0.11416709 -13.483467 0 383600 -13.483467 -13.483467 0.054655693 0.033503926 0.052247641 0.078215511 -13.483467 0 383700 -13.483467 -13.483467 -0.014317608 -0.021057451 -0.022940813 0.0010454401 -13.483467 0 383800 -13.483467 -13.483467 1.113622e-05 0.00014035658 2.8110646e-05 -0.00013505857 -13.483467 0 383873 -13.483467 -13.483467 1.565922e-05 3.7920657e-05 2.3663598e-05 -1.4606595e-05 -13.483467 0 Loop time of 4.09542 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 = -13.4832840845 -13.4834673506 -13.4834673506 Force two-norm initial, final = 0.0644946 1.64079e-07 Force max component initial, final = 0.0585211 1.22956e-07 Final line search alpha, max atom move = 1 1.22956e-07 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9662 | 3.9662 | 3.9662 | 0.0 | 96.85 Neigh | 0.0098653 | 0.0098653 | 0.0098653 | 0.0 | 0.24 Comm | 0.030626 | 0.030626 | 0.030626 | 0.0 | 0.75 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.02 Other | | 0.08784 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 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 : 383873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383873 -13.477338 -13.477338 9.2929067 -5.1572558 5.6829388 27.353037 -13.477338 0 383900 -13.477704 -13.477704 -0.32610228 3.4499885 -0.54783824 -3.8804571 -13.477704 0 384000 -13.477739 -13.477739 0.023702485 0.11644007 0.12267084 -0.16800346 -13.477739 0 384100 -13.47774 -13.47774 0.15865557 0.091265657 0.23313194 0.15156911 -13.47774 0 384200 -13.477741 -13.477741 -0.13400766 -0.062145522 -0.17799439 -0.16188308 -13.477741 0 384300 -13.477742 -13.477742 0.00025604936 -0.010093754 0.0087681437 0.002093758 -13.477742 0 384400 -13.477742 -13.477742 -0.00055089823 -0.0010692397 -0.00020876595 -0.00037468903 -13.477742 0 384500 -13.477742 -13.477742 -1.9350468e-06 -0.000282138 -0.00023227879 0.00050861165 -13.477742 0 384579 -13.477742 -13.477742 1.9850518e-08 -4.1678295e-08 1.6663744e-07 -6.5407594e-08 -13.477742 0 Loop time of 4.22214 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.477337948 -13.477742431 -13.477742431 Force two-norm initial, final = 0.0939264 8.67805e-08 Force max component initial, final = 0.088676 1.77219e-08 Final line search alpha, max atom move = 0.5 8.86093e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.078 | 4.078 | 4.078 | 0.0 | 96.59 Neigh | 0.020727 | 0.020727 | 0.020727 | 0.0 | 0.49 Comm | 0.032198 | 0.032198 | 0.032198 | 0.0 | 0.76 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.02 Other | | 0.09038 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 384579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384579 -13.472705 -13.472705 7.818822 1.6847855 -0.70881582 22.480496 -13.472705 0 384600 -13.472952 -13.472952 0.64933398 1.8640586 -0.90428979 0.98823308 -13.472952 0 384700 -13.472977 -13.472977 -0.45846174 -0.29819546 -0.85410539 -0.22308437 -13.472977 0 384800 -13.472977 -13.472977 0.022803153 0.040709884 0.083060519 -0.055360944 -13.472977 0 384900 -13.472978 -13.472978 -0.049104834 -0.055937839 -0.044847086 -0.046529578 -13.472978 0 385000 -13.472978 -13.472978 -0.0092086151 -0.0078220382 -0.0058896218 -0.013914185 -13.472978 0 385100 -13.472978 -13.472978 -0.0017076586 -0.0063120578 -0.0058595562 0.0070486383 -13.472978 0 385200 -13.472978 -13.472978 0.0095356106 0.0093691901 0.0068144951 0.012423147 -13.472978 0 385300 -13.472978 -13.472978 -2.214595e-05 -0.00029159492 0.00033630079 -0.00011114373 -13.472978 0 385400 -13.472978 -13.472978 -2.6094107e-05 -0.00014750879 -6.1775816e-05 0.00013100229 -13.472978 0 385500 -13.472978 -13.472978 -2.5273182e-05 -3.9110932e-05 -2.7020272e-05 -9.6883418e-06 -13.472978 0 385600 -13.472978 -13.472978 -1.3670591e-05 -1.0174561e-05 2.170742e-06 -3.3007953e-05 -13.472978 0 385641 -13.472978 -13.472978 1.1729703e-08 -1.994519e-06 9.8058557e-07 1.0491225e-06 -13.472978 0 Loop time of 6.87821 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4727046347 -13.4729775469 -13.4729775469 Force two-norm initial, final = 0.0746813 1.7115e-08 Force max component initial, final = 0.0729013 6.46963e-09 Final line search alpha, max atom move = 0.5 3.23482e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6682 | 6.6682 | 6.6682 | 0.0 | 96.95 Neigh | 0.009129 | 0.009129 | 0.009129 | 0.0 | 0.13 Comm | 0.051036 | 0.051036 | 0.051036 | 0.0 | 0.74 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.02 Other | | 0.1484 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 385641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385641 -13.465538 -13.465538 11.601722 -4.4876875 4.9143998 34.378454 -13.465538 0 385700 -13.466121 -13.466121 -0.65770458 -0.25392731 -0.70428001 -1.0149064 -13.466121 0 385800 -13.466135 -13.466135 -0.010618597 -0.0094744263 0.0085555992 -0.030936963 -13.466135 0 385900 -13.466135 -13.466135 -0.00074774887 -0.0004686649 -0.0041364682 0.0023618864 -13.466135 0 386000 -13.466135 -13.466135 0.003257289 0.0047674544 0.0041965878 0.00080782487 -13.466135 0 386100 -13.466135 -13.466135 -2.3626928e-05 -0.00082840601 0.00074923958 8.2856469e-06 -13.466135 0 386200 -13.466135 -13.466135 -0.00044853568 -0.00065446763 -0.00073531454 4.4175142e-05 -13.466135 0 386300 -13.466135 -13.466135 2.9042584e-05 3.9364469e-05 3.0609635e-05 1.7153647e-05 -13.466135 0 386347 -13.466135 -13.466135 -5.3172386e-08 -1.0069844e-07 -8.473727e-08 2.5918555e-08 -13.466135 0 Loop time of 4.68936 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4655375445 -13.4661354862 -13.4661354862 Force two-norm initial, final = 0.115809 2.11333e-08 Force max component initial, final = 0.111513 3.99304e-09 Final line search alpha, max atom move = 0.5 1.99652e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5249 | 4.5249 | 4.5249 | 0.0 | 96.49 Neigh | 0.026791 | 0.026791 | 0.026791 | 0.0 | 0.57 Comm | 0.03523 | 0.03523 | 0.03523 | 0.0 | 0.75 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.02 Other | | 0.1015 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 29 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 : 386347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386347 -13.459045 -13.459045 10.918991 -4.4552323 4.4368507 32.775356 -13.459045 0 386400 -13.459565 -13.459565 0.43613809 0.46359918 0.40702062 0.43779448 -13.459565 0 386500 -13.459592 -13.459592 -0.24053532 -0.64149279 0.049098992 -0.12921217 -13.459592 0 386600 -13.459594 -13.459594 0.049389141 0.32262552 0.069472064 -0.24393017 -13.459594 0 386700 -13.459595 -13.459595 0.097691019 -0.22558265 0.47815327 0.040502437 -13.459595 0 386800 -13.459595 -13.459595 -0.0062211599 -0.046537585 0.020803967 0.0070701382 -13.459595 0 386900 -13.459595 -13.459595 -0.0014522073 -0.0020074199 -0.0046561635 0.0023069615 -13.459595 0 387000 -13.459595 -13.459595 0.0040724898 0.0064207765 0.0028077437 0.0029889494 -13.459595 0 387059 -13.459595 -13.459595 -6.6793293e-06 -4.273156e-06 -7.8356841e-06 -7.9291478e-06 -13.459595 0 Loop time of 4.61344 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4590452632 -13.4595953629 -13.4595953629 Force two-norm initial, final = 0.110441 2.41306e-07 Force max component initial, final = 0.106354 4.65363e-08 Final line search alpha, max atom move = 0.5 2.32682e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.461 | 4.461 | 4.461 | 0.0 | 96.70 Neigh | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.39 Comm | 0.034171 | 0.034171 | 0.034171 | 0.0 | 0.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.02 Other | | 0.09935 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 387059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387059 -13.453329 -13.453329 9.9602704 -3.6153342 3.839224 29.656921 -13.453329 0 387100 -13.453751 -13.453751 0.097065123 -0.22860677 -0.74226341 1.2620655 -13.453751 0 387200 -13.453773 -13.453773 -0.058993321 -0.055251039 0.10500497 -0.22673389 -13.453773 0 387300 -13.453774 -13.453774 -0.059566796 0.020381298 -0.07865544 -0.12042625 -13.453774 0 387400 -13.453774 -13.453774 -0.02770884 0.022780715 0.012131994 -0.11803923 -13.453774 0 387500 -13.453774 -13.453774 0.013382495 -0.048911948 -0.023274855 0.11233429 -13.453774 0 387600 -13.453774 -13.453774 0.013472314 -0.0077077888 -0.032822954 0.080947685 -13.453774 0 387700 -13.453774 -13.453774 0.0037319651 -0.0069001103 0.0020575873 0.016038418 -13.453774 0 387800 -13.453774 -13.453774 0.0089085991 0.0020812463 0.0045151606 0.02012939 -13.453774 0 387900 -13.453774 -13.453774 -0.00030193426 -0.00019170516 -0.00022741134 -0.00048668627 -13.453774 0 388000 -13.453774 -13.453774 0.00089870185 0.00083201371 0.00078933325 0.0010747586 -13.453774 0 388011 -13.453774 -13.453774 0.00015469347 0.00010275504 2.3759831e-05 0.00033756555 -13.453774 0 Loop time of 6.19299 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.453329349 -13.4537744905 -13.4537744905 Force two-norm initial, final = 0.0996702 1.24837e-06 Force max component initial, final = 0.0962703 1.09575e-06 Final line search alpha, max atom move = 1 1.09575e-06 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.994 | 5.994 | 5.994 | 0.0 | 96.79 Neigh | 0.020875 | 0.020875 | 0.020875 | 0.0 | 0.34 Comm | 0.045028 | 0.045028 | 0.045028 | 0.0 | 0.73 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.02 Other | | 0.1317 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 388011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388011 -13.448578 -13.448578 8.2281439 -3.3137727 3.0470101 24.951194 -13.448578 0 388100 -13.448892 -13.448892 0.18599962 -0.038382793 0.268993 0.32738866 -13.448892 0 388200 -13.448895 -13.448895 -0.064561501 -0.048993655 -0.096537224 -0.048153623 -13.448895 0 388300 -13.448895 -13.448895 0.013139482 0.01933977 0.022914203 -0.0028355267 -13.448895 0 388400 -13.448895 -13.448895 0.0001135693 -0.0013440198 -0.00018045976 0.0018651874 -13.448895 0 388500 -13.448895 -13.448895 5.2758192e-06 -0.00050283573 -0.0004662336 0.00098489679 -13.448895 0 388600 -13.448895 -13.448895 5.9244247e-05 5.17256e-05 7.2260749e-05 5.3746391e-05 -13.448895 0 388700 -13.448895 -13.448895 -1.5455612e-07 1.6799264e-06 9.0710763e-07 -3.0507024e-06 -13.448895 0 388717 -13.448895 -13.448895 -1.5720331e-09 1.2624544e-09 -3.9193098e-09 -2.0592438e-09 -13.448895 0 Loop time of 4.5341 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4485782606 -13.4488947725 -13.4488947725 Force two-norm initial, final = 0.0838949 1.06799e-09 Force max component initial, final = 0.0810229 2.66235e-10 Final line search alpha, max atom move = 0.5 1.33118e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3796 | 4.3796 | 4.3796 | 0.0 | 96.59 Neigh | 0.023913 | 0.023913 | 0.023913 | 0.0 | 0.53 Comm | 0.033713 | 0.033713 | 0.033713 | 0.0 | 0.74 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.02 Other | | 0.09591 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 388717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388717 -13.444856 -13.444856 6.7297122 -2.4725823 2.4855974 20.176122 -13.444856 0 388800 -13.445051 -13.445051 -0.19677453 -0.0014808534 -0.97829325 0.3894505 -13.445051 0 388900 -13.445057 -13.445057 0.16333083 0.09986088 0.4961403 -0.10600869 -13.445057 0 389000 -13.445057 -13.445057 0.073095483 0.085354085 0.015528087 0.11840428 -13.445057 0 389100 -13.445057 -13.445057 -0.022945604 0.0065015379 -0.010556755 -0.064781595 -13.445057 0 389200 -13.445057 -13.445057 -0.0082920289 0.0024899431 0.0078925776 -0.035258608 -13.445057 0 389300 -13.445057 -13.445057 -0.0030650989 0.0019260499 0.021032788 -0.032154135 -13.445057 0 389400 -13.445057 -13.445057 -0.00047806168 0.0017404486 0.011064784 -0.014239417 -13.445057 0 389500 -13.445057 -13.445057 -0.0012701663 -0.0028744568 0.0029475435 -0.0038835856 -13.445057 0 389600 -13.445057 -13.445057 0.00025704779 0.00031980075 0.00016595471 0.0002853879 -13.445057 0 389700 -13.445057 -13.445057 -0.00011524691 -0.00015150038 -0.00013248677 -6.1753593e-05 -13.445057 0 389784 -13.445057 -13.445057 1.2081671e-06 4.1820247e-07 -3.0041546e-06 6.2104536e-06 -13.445057 0 Loop time of 6.95712 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4448556968 -13.4450570793 -13.4450570793 Force two-norm initial, final = 0.0677088 3.47121e-08 Force max component initial, final = 0.0655364 2.01727e-08 Final line search alpha, max atom move = 0.5 1.00863e-08 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7312 | 6.7312 | 6.7312 | 0.0 | 96.75 Neigh | 0.022311 | 0.022311 | 0.022311 | 0.0 | 0.32 Comm | 0.05154 | 0.05154 | 0.05154 | 0.0 | 0.74 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.02 Other | | 0.1506 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 389784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389784 -13.442191 -13.442191 4.6378014 -1.8512814 1.660294 14.104392 -13.442191 0 389800 -13.442279 -13.442279 -0.95315051 -0.21974784 -1.4720504 -1.1676533 -13.442279 0 389900 -13.442294 -13.442294 -0.010471987 -0.0084926484 0.010383841 -0.033307153 -13.442294 0 390000 -13.442294 -13.442294 0.0065906745 0.00018442819 -0.018375457 0.037963052 -13.442294 0 390100 -13.442295 -13.442295 -0.0055176287 0.0006533063 -0.0083278649 -0.0088783274 -13.442295 0 390200 -13.442295 -13.442295 8.2862927e-06 0.002671184 -0.0035068663 0.00086054115 -13.442295 0 390212 -13.442295 -13.442295 -0.0012312853 -0.0012480623 -0.0013197977 -0.0011259959 -13.442295 0 Loop time of 2.74286 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4421910433 -13.4422945077 -13.4422945077 Force two-norm initial, final = 0.0473937 7.08563e-06 Force max component initial, final = 0.0458254 4.28873e-06 Final line search alpha, max atom move = 1 4.28873e-06 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.649 | 2.649 | 2.649 | 0.0 | 96.58 Neigh | 0.013766 | 0.013766 | 0.013766 | 0.0 | 0.50 Comm | 0.020613 | 0.020613 | 0.020613 | 0.0 | 0.75 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.02 Other | | 0.05893 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390212 -13.440583 -13.440583 2.7562953 -1.2060198 0.96827876 8.5066271 -13.440583 0 390300 -13.440621 -13.440621 0.029138267 0.070517721 0.078243734 -0.061346655 -13.440621 0 390400 -13.440621 -13.440621 -0.10108259 -0.11717072 -0.1053054 -0.080771642 -13.440621 0 390500 -13.440621 -13.440621 0.019516804 -0.062920595 0.024042486 0.097428521 -13.440621 0 390600 -13.440621 -13.440621 0.017310675 0.025406513 0.018059239 0.008466274 -13.440621 0 390700 -13.440621 -13.440621 0.0013724482 0.0011828052 0.0025901723 0.00034436726 -13.440621 0 390800 -13.440621 -13.440621 4.2075368e-05 4.4790517e-06 0.00024345251 -0.00012170546 -13.440621 0 390900 -13.440621 -13.440621 2.2349642e-05 -1.3746819e-05 0.00011481814 -3.4022395e-05 -13.440621 0 390929 -13.440621 -13.440621 -4.6971234e-08 9.8594461e-08 -2.1491718e-07 -2.4590984e-08 -13.440621 0 Loop time of 4.66915 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4405831545 -13.4406212753 -13.4406212753 Force two-norm initial, final = 0.0286117 1.17768e-08 Force max component initial, final = 0.0276431 2.18705e-09 Final line search alpha, max atom move = 0.5 1.09352e-09 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.523 | 4.523 | 4.523 | 0.0 | 96.87 Neigh | 0.010258 | 0.010258 | 0.010258 | 0.0 | 0.22 Comm | 0.034154 | 0.034154 | 0.034154 | 0.0 | 0.73 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.02 Other | | 0.1009 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390929 -13.440026 -13.440026 1.0160394 -0.30300034 0.34969553 3.001423 -13.440026 0 391000 -13.440031 -13.440031 -0.020883237 -0.020972419 -0.009530047 -0.032147245 -13.440031 0 391100 -13.440031 -13.440031 -0.0061902639 -0.00087542661 -0.0075026067 -0.010192758 -13.440031 0 391200 -13.440031 -13.440031 -0.0035358717 -0.0048487411 0.0056190245 -0.011377898 -13.440031 0 391300 -13.440031 -13.440031 -0.0041693845 0.0049913917 -0.0026908451 -0.0148087 -13.440031 0 391400 -13.440031 -13.440031 0.00011425041 -5.3665008e-05 0.00063589619 -0.00023947994 -13.440031 0 391500 -13.440031 -13.440031 6.4743762e-08 1.0168606e-07 4.2031579e-08 5.0513644e-08 -13.440031 0 391596 -13.440031 -13.440031 -1.1907131e-09 -1.0970345e-09 -1.3315934e-09 -1.1435112e-09 -13.440031 0 Loop time of 4.32339 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4400264833 -13.4400313173 -13.4400313173 Force two-norm initial, final = 0.0100522 8.30874e-12 Force max component initial, final = 0.00975444 4.32776e-12 Final line search alpha, max atom move = 1 4.32776e-12 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1946 | 4.1946 | 4.1946 | 0.0 | 97.02 Neigh | 0.0033469 | 0.0033469 | 0.0033469 | 0.0 | 0.08 Comm | 0.031267 | 0.031267 | 0.031267 | 0.0 | 0.72 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.02 Other | | 0.09335 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 391596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391596 -13.440519 -13.440519 -0.75277505 0.37804448 -0.27495425 -2.3614154 -13.440519 0 391600 -13.44052 -13.44052 -1.9575151 -3.9351603 -0.020909589 -1.9164753 -13.44052 0 391700 -13.440522 -13.440522 -0.01877528 -0.041752111 -0.038377861 0.023804132 -13.440522 0 391800 -13.440522 -13.440522 0.011985935 -0.0017804239 0.0014699787 0.036268251 -13.440522 0 391900 -13.440522 -13.440522 0.026524194 0.044711534 0.040421032 -0.0055599835 -13.440522 0 392000 -13.440522 -13.440522 -0.00076844767 -0.002760906 0.00035218178 0.00010338122 -13.440522 0 392100 -13.440522 -13.440522 -0.00015568509 -0.00024700054 0.00014077868 -0.0003608334 -13.440522 0 392200 -13.440522 -13.440522 5.0116584e-05 2.4031068e-05 0.00011267248 1.3646209e-05 -13.440522 0 392300 -13.440522 -13.440522 2.7018999e-07 4.9527627e-06 -1.5851716e-05 1.1709523e-05 -13.440522 0 392400 -13.440522 -13.440522 4.6309498e-06 5.008829e-07 8.5694306e-06 4.8225359e-06 -13.440522 0 392500 -13.440522 -13.440522 8.7248905e-08 1.0106842e-07 -3.3179417e-08 1.9385771e-07 -13.440522 0 392600 -13.440522 -13.440522 3.6080265e-07 5.5449499e-07 -2.6563398e-07 7.9354693e-07 -13.440522 0 392603 -13.440522 -13.440522 -5.306257e-08 -8.4332673e-08 -2.0706606e-08 -5.4148432e-08 -13.440522 0 Loop time of 6.4183 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4405189533 -13.4405220266 -13.4405220266 Force two-norm initial, final = 0.0079679 5.29429e-10 Force max component initial, final = 0.00767476 2.74077e-10 Final line search alpha, max atom move = 1 2.74077e-10 Iterations, force evaluations = 1007 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2302 | 6.2302 | 6.2302 | 0.0 | 97.07 Neigh | 0.0023801 | 0.0023801 | 0.0023801 | 0.0 | 0.04 Comm | 0.046209 | 0.046209 | 0.046209 | 0.0 | 0.72 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.02 Other | | 0.1382 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 392603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392603 -13.442066 -13.442066 -2.5801965 0.95744376 -0.90400518 -7.794028 -13.442066 0 392700 -13.442098 -13.442098 -0.17829013 -0.21846705 -0.18037146 -0.13603187 -13.442098 0 392800 -13.442098 -13.442098 0.01385376 0.06809679 0.0053505526 -0.031886063 -13.442098 0 392900 -13.442098 -13.442098 0.025320292 -0.004531524 0.046034113 0.034458288 -13.442098 0 393000 -13.442098 -13.442098 0.0085012281 0.010204915 0.010150132 0.0051486371 -13.442098 0 393100 -13.442098 -13.442098 -0.00011533961 -0.00016126645 8.9282335e-06 -0.00019368061 -13.442098 0 393200 -13.442098 -13.442098 -3.0221035e-05 -9.2559597e-05 -4.6895665e-05 4.8792158e-05 -13.442098 0 393300 -13.442098 -13.442098 4.8256303e-06 6.9927935e-06 1.9937906e-06 5.4903069e-06 -13.442098 0 393314 -13.442098 -13.442098 2.1674194e-09 3.4472329e-07 -3.6647398e-07 2.8252946e-08 -13.442098 0 Loop time of 4.52872 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4420655664 -13.4420983463 -13.4420983463 Force two-norm initial, final = 0.026141 1.82699e-09 Force max component initial, final = 0.0253304 1.19092e-09 Final line search alpha, max atom move = 0.5 5.95458e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.392 | 4.392 | 4.392 | 0.0 | 96.98 Neigh | 0.0056729 | 0.0056729 | 0.0056729 | 0.0 | 0.13 Comm | 0.033103 | 0.033103 | 0.033103 | 0.0 | 0.73 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.02 Other | | 0.09702 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 393314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393314 -13.444674 -13.444674 -4.1088537 1.6647754 -1.390586 -12.600751 -13.444674 0 393400 -13.444764 -13.444764 0.10928764 0.05140862 0.16029493 0.11615938 -13.444764 0 393500 -13.444764 -13.444764 0.0085909839 0.014781191 0.022144719 -0.011152959 -13.444764 0 393600 -13.444764 -13.444764 0.001427209 0.0016022383 0.002990291 -0.00031090213 -13.444764 0 393700 -13.444764 -13.444764 0.00074404341 0.00026634575 0.0010032535 0.00096253097 -13.444764 0 393766 -13.444764 -13.444764 0.0003321373 0.00039006092 0.00018536418 0.0004209868 -13.444764 0 Loop time of 3.00284 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.444673655 -13.4447640374 -13.4447640374 Force two-norm initial, final = 0.0423198 3.09899e-06 Force max component initial, final = 0.0409478 1.36806e-06 Final line search alpha, max atom move = 1 1.36806e-06 Iterations, force evaluations = 452 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9055 | 2.9055 | 2.9055 | 0.0 | 96.76 Neigh | 0.011135 | 0.011135 | 0.011135 | 0.0 | 0.37 Comm | 0.021674 | 0.021674 | 0.021674 | 0.0 | 0.72 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.02 Other | | 0.06387 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 393766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393766 -13.448327 -13.448327 -5.693656 2.2830608 -1.9376707 -17.426358 -13.448327 0 393800 -13.448494 -13.448494 -0.57727145 -1.1045519 -0.42603799 -0.20122447 -13.448494 0 393900 -13.448503 -13.448503 -0.18210761 -0.013592201 -0.17798302 -0.3547476 -13.448503 0 394000 -13.448504 -13.448504 0.040306376 -0.010435774 0.0086984029 0.1226565 -13.448504 0 394100 -13.448504 -13.448504 -0.0035195984 0.012440903 0.039794332 -0.06279403 -13.448504 0 394200 -13.448504 -13.448504 -0.025922371 -0.018329084 -0.02218637 -0.03725166 -13.448504 0 394300 -13.448504 -13.448504 -0.00037650829 -0.00054967551 -0.00022874382 -0.00035110553 -13.448504 0 394400 -13.448504 -13.448504 -0.00013356507 -0.00012471911 -0.00016797946 -0.00010799664 -13.448504 0 394481 -13.448504 -13.448504 -5.0666467e-09 -2.5891573e-06 2.8327649e-06 -2.5880749e-07 -13.448504 0 Loop time of 4.67042 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4483272092 -13.4485039463 -13.4485039463 Force two-norm initial, final = 0.0585147 1.74286e-08 Force max component initial, final = 0.0566198 9.20194e-09 Final line search alpha, max atom move = 0.5 4.60097e-09 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.524 | 4.524 | 4.524 | 0.0 | 96.87 Neigh | 0.011638 | 0.011638 | 0.011638 | 0.0 | 0.25 Comm | 0.033793 | 0.033793 | 0.033793 | 0.0 | 0.72 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.02 Other | | 0.09998 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 13 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394481 -13.453011 -13.453011 -7.2754867 2.729292 -2.6543849 -21.901367 -13.453011 0 394500 -13.453253 -13.453253 -0.35987589 -0.22744262 -0.18281616 -0.66936887 -13.453253 0 394600 -13.453292 -13.453292 0.22705735 -0.011234741 0.3614864 0.3309204 -13.453292 0 394700 -13.453292 -13.453292 0.0056160009 0.0016543725 0.0018775831 0.013316047 -13.453292 0 394800 -13.453292 -13.453292 0.0015460315 0.0057490549 -0.01403946 0.012928499 -13.453292 0 394900 -13.453292 -13.453292 0.00055873865 0.0028102023 8.3939812e-05 -0.0012179261 -13.453292 0 395000 -13.453292 -13.453292 0.00087042844 0.00037931062 0.0025041081 -0.00027213342 -13.453292 0 395100 -13.453292 -13.453292 0.00022609585 0.00044835323 0.00013069659 9.9237716e-05 -13.453292 0 395149 -13.453292 -13.453292 -1.5887827e-05 4.4790013e-05 6.7488327e-07 -9.3128377e-05 -13.453292 0 Loop time of 4.35293 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4530110206 -13.4532924563 -13.4532924563 Force two-norm initial, final = 0.0735542 3.5732e-07 Force max component initial, final = 0.0711426 3.02516e-07 Final line search alpha, max atom move = 1 3.02516e-07 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1972 | 4.1972 | 4.1972 | 0.0 | 96.42 Neigh | 0.029988 | 0.029988 | 0.029988 | 0.0 | 0.69 Comm | 0.03248 | 0.03248 | 0.03248 | 0.0 | 0.75 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.02 Other | | 0.09234 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 30 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 : 395149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395149 -13.458644 -13.458644 -8.5544159 3.1582793 -3.2219067 -25.59962 -13.458644 0 395200 -13.459021 -13.459021 0.13457532 0.74684098 -0.22591995 -0.11719508 -13.459021 0 395300 -13.459037 -13.459037 -0.0099630043 0.028372343 0.00098732949 -0.059248685 -13.459037 0 395400 -13.459038 -13.459038 0.0081937005 -0.003151874 0.0044230879 0.023309888 -13.459038 0 395500 -13.459038 -13.459038 0.0041895478 0.0059373176 0.0029499482 0.0036813776 -13.459038 0 395600 -13.459038 -13.459038 0.0022083081 0.0056108386 0.0058199602 -0.0048058747 -13.459038 0 395700 -13.459038 -13.459038 -0.00081679868 -0.0027405088 0.0019961535 -0.0017060407 -13.459038 0 395800 -13.459038 -13.459038 -5.0858277e-05 -0.00012540279 -4.232909e-05 1.5157045e-05 -13.459038 0 395875 -13.459038 -13.459038 -8.4867616e-08 -8.3407157e-08 -3.844304e-07 2.1323471e-07 -13.459038 0 Loop time of 4.74039 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4586437237 -13.4590375797 -13.4590375797 Force two-norm initial, final = 0.0860136 2.29789e-08 Force max component initial, final = 0.0831314 4.87789e-09 Final line search alpha, max atom move = 0.5 2.43895e-09 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5717 | 4.5717 | 4.5717 | 0.0 | 96.44 Neigh | 0.030063 | 0.030063 | 0.030063 | 0.0 | 0.63 Comm | 0.035697 | 0.035697 | 0.035697 | 0.0 | 0.75 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.02 Other | | 0.102 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 32 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 : 395875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395875 -13.465037 -13.465037 -9.4566705 3.6096112 -3.714882 -28.264741 -13.465037 0 395900 -13.465463 -13.465463 0.71605619 0.60533893 0.69454856 0.84828109 -13.465463 0 396000 -13.465527 -13.465527 -0.11431678 0.0030312388 -0.36408582 0.018104237 -13.465527 0 396100 -13.465527 -13.465527 0.033321723 0.028707424 0.08677619 -0.015518443 -13.465527 0 396200 -13.465528 -13.465528 -0.031888444 -0.047700061 -0.047748186 -0.00021708523 -13.465528 0 396300 -13.465528 -13.465528 0.0047669803 0.021472577 0.0057125125 -0.012884148 -13.465528 0 396400 -13.465528 -13.465528 0.0010759453 6.5342749e-05 0.0011979873 0.001964506 -13.465528 0 396500 -13.465528 -13.465528 0.0011943969 0.0012933562 0.0021255667 0.00016426776 -13.465528 0 396600 -13.465528 -13.465528 0.0018674846 0.0024479344 0.0014704391 0.0016840804 -13.465528 0 396632 -13.465528 -13.465528 0.00013126921 -8.5287393e-05 0.00020591438 0.00027318065 -13.465528 0 Loop time of 4.97751 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.465036953 -13.4655275686 -13.4655275686 Force two-norm initial, final = 0.0950815 1.41652e-06 Force max component initial, final = 0.0917549 8.86855e-07 Final line search alpha, max atom move = 0.5 4.43427e-07 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7954 | 4.7954 | 4.7954 | 0.0 | 96.34 Neigh | 0.036576 | 0.036576 | 0.036576 | 0.0 | 0.73 Comm | 0.037705 | 0.037705 | 0.037705 | 0.0 | 0.76 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.02 Other | | 0.1068 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 38 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 : 396632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396632 -13.471829 -13.471829 -9.8232748 3.8514529 -4.1087349 -29.212542 -13.471829 0 396700 -13.472355 -13.472355 -0.91207599 -0.23036987 -0.48554283 -2.0203153 -13.472355 0 396800 -13.472366 -13.472366 -0.0054135763 0.020512235 -0.019208986 -0.017543978 -13.472366 0 396900 -13.472366 -13.472366 0.026970841 0.071395484 0.033474556 -0.023957516 -13.472366 0 397000 -13.472366 -13.472366 0.00018018196 0.00069718672 0.00023220883 -0.00038884968 -13.472366 0 397100 -13.472366 -13.472366 8.1836528e-05 -0.00018138945 2.1303006e-05 0.00040559603 -13.472366 0 397200 -13.472366 -13.472366 -1.6592822e-05 -1.749709e-05 -2.1890912e-05 -1.0390465e-05 -13.472366 0 397300 -13.472366 -13.472366 -4.086382e-06 1.0132296e-05 -3.2311935e-06 -1.9160249e-05 -13.472366 0 397338 -13.472366 -13.472366 -3.4090584e-09 -2.3622805e-08 -2.6668156e-08 4.0063786e-08 -13.472366 0 Loop time of 4.66225 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4718292916 -13.4723658307 -13.4723658307 Force two-norm initial, final = 0.098437 6.87776e-10 Force max component initial, final = 0.0947965 1.30017e-10 Final line search alpha, max atom move = 0.5 6.50085e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4872 | 4.4872 | 4.4872 | 0.0 | 96.25 Neigh | 0.038574 | 0.038574 | 0.038574 | 0.0 | 0.83 Comm | 0.035723 | 0.035723 | 0.035723 | 0.0 | 0.77 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.02 Other | | 0.09978 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 40 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 : 397338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397338 -13.478397 -13.478397 -9.3887752 3.8398012 -4.3626872 -27.64344 -13.478397 0 397400 -13.478859 -13.478859 0.32562709 0.16205765 0.90140165 -0.086578038 -13.478859 0 397500 -13.478878 -13.478878 0.18312569 0.043496256 0.3808623 0.12501853 -13.478878 0 397600 -13.478878 -13.478878 -0.0026392023 0.036337967 -0.022131888 -0.022123686 -13.478878 0 397700 -13.478878 -13.478878 -0.0015593937 -0.00019758828 -0.015366382 0.010885789 -13.478878 0 397800 -13.478878 -13.478878 -0.00025996732 -0.00031442618 -0.00046970127 4.2254873e-06 -13.478878 0 397813 -13.478878 -13.478878 0.00074350629 -0.0011345736 0.0013322243 0.0020328681 -13.478878 0 Loop time of 3.10384 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4783973445 -13.4788780456 -13.4788780456 Force two-norm initial, final = 0.0934389 9.17732e-06 Force max component initial, final = 0.0896706 6.59472e-06 Final line search alpha, max atom move = 1 6.59472e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9835 | 2.9835 | 2.9835 | 0.0 | 96.12 Neigh | 0.02952 | 0.02952 | 0.02952 | 0.0 | 0.95 Comm | 0.023944 | 0.023944 | 0.023944 | 0.0 | 0.77 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.02 Other | | 0.06623 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 397813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397813 -13.48374 -13.48374 -7.2866714 3.9507445 -4.0806402 -21.730119 -13.48374 0 397900 -13.484042 -13.484042 -0.125999 -0.12798977 0.29380822 -0.54381544 -13.484042 0 398000 -13.484043 -13.484043 -0.056572349 -0.075154321 -0.042196659 -0.052366068 -13.484043 0 398100 -13.484043 -13.484043 -0.066821598 -0.054956103 -0.064269549 -0.081239142 -13.484043 0 398200 -13.484043 -13.484043 0.0011154352 0.00029462071 0.003358892 -0.00030720718 -13.484043 0 398300 -13.484043 -13.484043 -0.0023180354 -0.0034458542 -0.0038063648 0.00029811272 -13.484043 0 398400 -13.484043 -13.484043 3.4178833e-06 -0.00011073075 -0.00018698227 0.00030796667 -13.484043 0 398500 -13.484043 -13.484043 1.7429368e-06 8.599268e-07 2.7431415e-07 4.0945693e-06 -13.484043 0 398519 -13.484043 -13.484043 -2.2377462e-08 2.2440562e-08 -6.2710987e-08 -2.6861961e-08 -13.484043 0 Loop time of 4.72926 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4837402905 -13.4840428463 -13.4840428463 Force two-norm initial, final = 0.0742982 1.10149e-08 Force max component initial, final = 0.0704643 2.45616e-09 Final line search alpha, max atom move = 0.5 1.22808e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5772 | 4.5772 | 4.5772 | 0.0 | 96.78 Neigh | 0.015338 | 0.015338 | 0.015338 | 0.0 | 0.32 Comm | 0.034432 | 0.034432 | 0.034432 | 0.0 | 0.73 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.02 Other | | 0.1014 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398519 -13.486614 -13.486614 -4.0210274 3.2981406 -3.4779742 -11.883249 -13.486614 0 398600 -13.486699 -13.486699 -0.51259209 -0.20231709 -0.78530812 -0.55015107 -13.486699 0 398700 -13.486699 -13.486699 -0.0056627421 -0.0038779709 0.013297585 -0.02640784 -13.486699 0 398800 -13.486699 -13.486699 -0.0041627679 -0.0065530425 -0.0051000564 -0.00083520464 -13.486699 0 398900 -13.486699 -13.486699 0.0053215936 0.0015701295 0.0061913734 0.008203278 -13.486699 0 398991 -13.486699 -13.486699 -6.7816304e-06 1.0713575e-05 0.0001142973 -0.00014535577 -13.486699 0 Loop time of 3.03248 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.486613851 -13.4866989811 -13.4866989811 Force two-norm initial, final = 0.0422716 7.31666e-07 Force max component initial, final = 0.0385238 4.71242e-07 Final line search alpha, max atom move = 1 4.71242e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.936 | 2.936 | 2.936 | 0.0 | 96.82 Neigh | 0.009115 | 0.009115 | 0.009115 | 0.0 | 0.30 Comm | 0.022135 | 0.022135 | 0.022135 | 0.0 | 0.73 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.02 Other | | 0.06455 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 398991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398991 -13.485972 -13.485972 1.0870119 2.6867438 -2.3765282 2.9508202 -13.485972 0 399000 -13.485976 -13.485976 -0.13446765 -0.28705811 1.0018938 -1.1182387 -13.485976 0 399100 -13.485977 -13.485977 -0.015558218 -0.017353867 -0.02263484 -0.006685947 -13.485977 0 399200 -13.485977 -13.485977 4.9443459e-05 0.00018841429 -8.2356129e-05 4.2272214e-05 -13.485977 0 399232 -13.485977 -13.485977 4.2270501e-05 -8.3417384e-06 5.4405873e-05 8.0747367e-05 -13.485977 0 Loop time of 1.56527 on 1 procs for 241 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4859715728 -13.4859771454 -13.4859771454 Force two-norm initial, final = 0.0151905 3.99132e-07 Force max component initial, final = 0.00956483 2.61734e-07 Final line search alpha, max atom move = 1 2.61734e-07 Iterations, force evaluations = 241 481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5189 | 1.5189 | 1.5189 | 0.0 | 97.04 Neigh | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 0.11 Comm | 0.011084 | 0.011084 | 0.011084 | 0.0 | 0.71 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Other | | 0.03329 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 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 : 399232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399232 -13.481641 -13.481641 6.7765249 1.8730643 -0.84122053 19.297731 -13.481641 0 399300 -13.481839 -13.481839 1.9739147 0.056678023 2.7700703 3.0949959 -13.481839 0 399400 -13.481843 -13.481843 0.030839991 0.0066585462 0.038761959 0.047099468 -13.481843 0 399500 -13.481843 -13.481843 0.0061873518 0.0025448551 0.072132872 -0.056115672 -13.481843 0 399600 -13.481843 -13.481843 -1.0773909e-06 -0.0001422689 -3.9374938e-05 0.00017841167 -13.481843 0 399700 -13.481843 -13.481843 -0.00022878513 -0.00038851321 -0.00017561127 -0.00012223091 -13.481843 0 399800 -13.481843 -13.481843 -5.2188585e-07 -1.7232431e-06 1.1613932e-06 -1.0038077e-06 -13.481843 0 399900 -13.481843 -13.481843 1.3907686e-07 2.4666281e-07 7.5433016e-08 9.5134747e-08 -13.481843 0 400000 -13.481843 -13.481843 3.1898899e-09 3.2312839e-09 3.9894638e-10 5.9394393e-09 -13.481843 0 400085 -13.481843 -13.481843 2.0280464e-09 6.3925671e-10 2.7715897e-09 2.6732927e-09 -13.481843 0 Loop time of 5.39312 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4816405038 -13.4818434251 -13.4818434251 Force two-norm initial, final = 0.0642068 1.2665e-11 Force max component initial, final = 0.0625541 8.98621e-12 Final line search alpha, max atom move = 1 8.98621e-12 Iterations, force evaluations = 853 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2256 | 5.2256 | 5.2256 | 0.0 | 96.89 Neigh | 0.012605 | 0.012605 | 0.012605 | 0.0 | 0.23 Comm | 0.039293 | 0.039293 | 0.039293 | 0.0 | 0.73 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.02 Other | | 0.1146 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 400085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400085 -13.474575 -13.474575 11.064703 0.38729708 0.56129382 32.245519 -13.474575 0 400100 -13.475045 -13.475045 -0.7567313 0.79837626 -2.0542461 -1.0143241 -13.475045 0 400200 -13.475125 -13.475125 -0.061656267 -0.3329507 0.12362837 0.024353522 -13.475125 0 400300 -13.475127 -13.475127 -0.024575925 0.057968352 -0.068935475 -0.062760653 -13.475127 0 400400 -13.475128 -13.475128 -0.049214298 -0.32124447 0.10139136 0.07221021 -13.475128 0 400500 -13.475129 -13.475129 -0.021306976 -0.060616459 0.044393785 -0.047698254 -13.475129 0 400600 -13.475129 -13.475129 -0.0016955209 -0.00013056189 -0.0034895328 -0.001466468 -13.475129 0 400700 -13.475129 -13.475129 9.2872984e-05 -0.00026787562 0.00050046793 4.6026648e-05 -13.475129 0 400789 -13.475129 -13.475129 -1.0065232e-06 4.6024153e-06 -6.3182732e-06 -1.3037116e-06 -13.475129 0 Loop time of 4.57498 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4745753411 -13.4751286987 -13.4751286987 Force two-norm initial, final = 0.106809 4.98986e-08 Force max component initial, final = 0.104547 2.04918e-08 Final line search alpha, max atom move = 0.5 1.02459e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4258 | 4.4258 | 4.4258 | 0.0 | 96.74 Neigh | 0.015737 | 0.015737 | 0.015737 | 0.0 | 0.34 Comm | 0.03403 | 0.03403 | 0.03403 | 0.0 | 0.74 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.02 Other | | 0.09841 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400789 -13.466186 -13.466186 13.802196 -0.72496227 1.5097455 40.621804 -13.466186 0 400800 -13.466855 -13.466855 5.7695726 3.3239553 -0.89179622 14.876559 -13.466855 0 400900 -13.46702 -13.46702 -1.4864471 -0.96022349 -3.1128484 -0.38626954 -13.46702 0 401000 -13.467023 -13.467023 0.1469716 0.27010171 0.072242777 0.098570326 -13.467023 0 401100 -13.467023 -13.467023 -0.041584585 -0.057049631 0.011837414 -0.079541539 -13.467023 0 401200 -13.467023 -13.467023 -0.13247138 0.0021010086 -0.17323669 -0.22627845 -13.467023 0 401300 -13.467023 -13.467023 0.0085746964 0.013193531 -0.0034488894 0.015979448 -13.467023 0 401400 -13.467023 -13.467023 -0.00045593275 0.00031907608 0.00026379622 -0.0019506706 -13.467023 0 401498 -13.467023 -13.467023 2.5407899e-06 3.5103329e-05 -2.2683344e-05 -4.7976155e-06 -13.467023 0 Loop time of 4.59532 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4661863281 -13.4670234296 -13.4670234296 Force two-norm initial, final = 0.134605 5.84388e-07 Force max component initial, final = 0.131751 1.2762e-07 Final line search alpha, max atom move = 0.5 6.38102e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4255 | 4.4255 | 4.4255 | 0.0 | 96.31 Neigh | 0.035174 | 0.035174 | 0.035174 | 0.0 | 0.77 Comm | 0.035303 | 0.035303 | 0.035303 | 0.0 | 0.77 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.02 Other | | 0.09838 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 38 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 : 401498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401498 -13.457652 -13.457652 14.357829 -2.1801957 2.0188223 43.234859 -13.457652 0 401500 -13.457706 -13.457706 -0.42208179 1.9456491 1.966734 -5.1786284 -13.457706 0 401600 -13.458576 -13.458576 -0.79640873 0.57468427 -1.8957586 -1.0681519 -13.458576 0 401700 -13.458582 -13.458582 -0.1049274 0.038052739 -0.062228288 -0.29060666 -13.458582 0 401800 -13.458582 -13.458582 0.14790334 0.18788679 0.2191964 0.036626843 -13.458582 0 401900 -13.458583 -13.458583 -0.012060158 0.01406453 -0.044849759 -0.0053952453 -13.458583 0 402000 -13.458583 -13.458583 0.0071912857 -0.015812833 0.026638281 0.010748409 -13.458583 0 402100 -13.458583 -13.458583 0.0017141615 0.0029808155 -0.002197609 0.0043592781 -13.458583 0 402200 -13.458583 -13.458583 -1.9290019e-05 -1.4448543e-05 -2.1995884e-05 -2.1425631e-05 -13.458583 0 402204 -13.458583 -13.458583 7.107177e-09 2.1296112e-07 4.5523518e-07 -6.4687477e-07 -13.458583 0 Loop time of 4.6847 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4576517728 -13.458582657 -13.458582657 Force two-norm initial, final = 0.143501 5.79378e-08 Force max component initial, final = 0.140288 1.12338e-08 Final line search alpha, max atom move = 0.5 5.61691e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5136 | 4.5136 | 4.5136 | 0.0 | 96.35 Neigh | 0.034335 | 0.034335 | 0.034335 | 0.0 | 0.73 Comm | 0.035683 | 0.035683 | 0.035683 | 0.0 | 0.76 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.02 Other | | 0.1001 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 402204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402204 -13.449649 -13.449649 14.300049 -2.3050242 2.2410819 42.964088 -13.449649 0 402300 -13.450524 -13.450524 -0.14439238 -0.11861973 -0.19555665 -0.11900077 -13.450524 0 402400 -13.450534 -13.450534 -0.0068301658 0.0012690612 -0.010477575 -0.011281984 -13.450534 0 402500 -13.450534 -13.450534 -0.035697306 -0.043921666 -0.070189159 0.0070189072 -13.450534 0 402600 -13.450534 -13.450534 -0.0076822355 -0.016888908 0.0090487393 -0.015206538 -13.450534 0 402700 -13.450534 -13.450534 0.0049644099 0.0054804582 -0.0074523125 0.016865084 -13.450534 0 402800 -13.450534 -13.450534 -0.0034823071 0.0020260182 -0.0012470206 -0.011225919 -13.450534 0 402900 -13.450534 -13.450534 0.0022653881 -0.0028980907 0.0040955191 0.0055987358 -13.450534 0 403000 -13.450534 -13.450534 -0.00033526687 -0.00025440187 -0.00017812622 -0.00057327253 -13.450534 0 403100 -13.450534 -13.450534 0.00058669901 0.00046049171 0.00076547866 0.00053412665 -13.450534 0 403200 -13.450534 -13.450534 -9.8078216e-05 -0.00011614827 -7.0556173e-05 -0.00010753021 -13.450534 0 403271 -13.450534 -13.450534 1.258311e-09 -6.1971835e-09 -1.7744045e-08 2.7716161e-08 -13.450534 0 Loop time of 6.86779 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4496486779 -13.4505337206 -13.4505337206 Force two-norm initial, final = 0.14257 1.96988e-09 Force max component initial, final = 0.139476 4.349e-10 Final line search alpha, max atom move = 0.5 2.1745e-10 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6336 | 6.6336 | 6.6336 | 0.0 | 96.59 Neigh | 0.032763 | 0.032763 | 0.032763 | 0.0 | 0.48 Comm | 0.051574 | 0.051574 | 0.051574 | 0.0 | 0.75 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.02 Other | | 0.1484 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 403271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403271 -13.442549 -13.442549 12.763554 -2.6581508 2.0702003 38.878611 -13.442549 0 403300 -13.443215 -13.443215 0.84712845 0.61685564 1.481018 0.44351169 -13.443215 0 403400 -13.443278 -13.443278 -0.1213302 -0.20032704 -0.03100364 -0.13265993 -13.443278 0 403500 -13.443279 -13.443279 -0.10759336 -0.15554471 -0.075789319 -0.091446046 -13.443279 0 403600 -13.44328 -13.44328 -0.13084659 -0.11834407 -0.04646437 -0.22773132 -13.44328 0 403700 -13.443282 -13.443282 -0.014265404 -0.021098558 -0.019557265 -0.0021403876 -13.443282 0 403800 -13.443282 -13.443282 0.011086231 0.026722227 -0.022473441 0.029009906 -13.443282 0 403900 -13.443282 -13.443282 0.0021107653 0.0040144414 0.0031186086 -0.00080075416 -13.443282 0 403982 -13.443282 -13.443282 -4.023242e-07 -1.2016571e-05 3.9163393e-06 6.893259e-06 -13.443282 0 Loop time of 4.60823 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4425488741 -13.4432820188 -13.4432820188 Force two-norm initial, final = 0.129184 5.99428e-07 Force max component initial, final = 0.126275 1.18602e-07 Final line search alpha, max atom move = 0.5 5.93009e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4375 | 4.4375 | 4.4375 | 0.0 | 96.30 Neigh | 0.035767 | 0.035767 | 0.035767 | 0.0 | 0.78 Comm | 0.035293 | 0.035293 | 0.035293 | 0.0 | 0.77 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.02 Other | | 0.09868 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 37 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 : 403982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403982 -13.436459 -13.436459 10.8117 -3.0341684 1.6377242 33.831544 -13.436459 0 404000 -13.436954 -13.436954 -1.3527579 -1.2567943 -2.1479106 -0.65356884 -13.436954 0 404100 -13.437003 -13.437003 0.70811613 1.6376494 0.70692551 -0.22022653 -13.437003 0 404200 -13.437012 -13.437012 -0.028884944 -0.19589799 0.073209079 0.036034081 -13.437012 0 404300 -13.437015 -13.437015 -0.38760113 -0.32872857 -0.27349554 -0.56057928 -13.437015 0 404400 -13.437017 -13.437017 0.00018102708 -0.015367572 -0.0014931647 0.017403818 -13.437017 0 404500 -13.437017 -13.437017 0.024143325 0.011098756 0.024383223 0.036947997 -13.437017 0 404600 -13.437017 -13.437017 0.011477204 0.034353012 -0.00016346633 0.0002420655 -13.437017 0 404700 -13.437017 -13.437017 -0.0015953615 -0.0012565666 -0.0020303603 -0.0014991574 -13.437017 0 404800 -13.437017 -13.437017 1.1015376e-05 8.8350748e-05 2.3640305e-05 -7.8944925e-05 -13.437017 0 404900 -13.437017 -13.437017 -5.4489949e-06 -2.3248276e-05 -6.8340699e-06 1.3735362e-05 -13.437017 0 405000 -13.437017 -13.437017 9.0843274e-07 1.6741593e-06 1.0896707e-06 -3.8531782e-08 -13.437017 0 405100 -13.437017 -13.437017 -3.2005255e-07 -1.0792603e-07 6.8781565e-07 -1.5400473e-06 -13.437017 0 405200 -13.437017 -13.437017 -6.6399697e-08 -1.368856e-07 -1.0175696e-07 3.9443471e-08 -13.437017 0 405300 -13.437017 -13.437017 2.0180327e-08 1.1398544e-08 2.2907534e-08 2.6234904e-08 -13.437017 0 405395 -13.437017 -13.437017 -6.0501403e-11 -8.5841745e-11 5.1343506e-11 -1.4700597e-10 -13.437017 0 Loop time of 9.25482 on 1 procs for 1413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.436459069 -13.4370173627 -13.4370173627 Force two-norm initial, final = 0.112582 1.61222e-12 Force max component initial, final = 0.109932 4.77672e-13 Final line search alpha, max atom move = 0.5 2.38836e-13 Iterations, force evaluations = 1413 2821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9736 | 8.9736 | 8.9736 | 0.0 | 96.96 Neigh | 0.015663 | 0.015663 | 0.015663 | 0.0 | 0.17 Comm | 0.06611 | 0.06611 | 0.06611 | 0.0 | 0.71 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 0.02 Other | | 0.1976 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 405395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405395 -13.431416 -13.431416 9.0927066 -2.5669329 1.450569 28.394484 -13.431416 0 405400 -13.43162 -13.43162 -35.324094 -43.029336 -42.484818 -20.458128 -13.43162 0 405500 -13.431809 -13.431809 0.068793043 0.11450395 0.014588819 0.077286357 -13.431809 0 405600 -13.43181 -13.43181 0.04274061 0.015675239 0.069301242 0.043245348 -13.43181 0 405700 -13.431811 -13.431811 0.009883735 -0.0087562188 -0.001906148 0.040313572 -13.431811 0 405800 -13.431811 -13.431811 0.0041229261 0.0045964646 0.0037850051 0.0039873085 -13.431811 0 405900 -13.431811 -13.431811 -0.00099785699 -0.0016010317 -0.00079394076 -0.00059859845 -13.431811 0 406000 -13.431811 -13.431811 0.0004057723 0.00017583431 0.00068390374 0.00035757885 -13.431811 0 406100 -13.431811 -13.431811 -1.1922175e-08 2.7244413e-07 -2.4266103e-07 -6.5549627e-08 -13.431811 0 406101 -13.431811 -13.431811 -1.1922175e-08 2.7244413e-07 -2.4266103e-07 -6.5549627e-08 -13.431811 0 Loop time of 4.61045 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4314156526 -13.4318105126 -13.4318105126 Force two-norm initial, final = 0.0945016 5.16962e-08 Force max component initial, final = 0.0923017 1.22521e-08 Final line search alpha, max atom move = 0.5 6.12605e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4524 | 4.4524 | 4.4524 | 0.0 | 96.57 Neigh | 0.025029 | 0.025029 | 0.025029 | 0.0 | 0.54 Comm | 0.034182 | 0.034182 | 0.034182 | 0.0 | 0.74 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.02 Other | | 0.09799 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48079 ave 48079 max 48079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48079 Ave neighs/atom = 414.474 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 : 406101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406101 -13.427423 -13.427423 7.1269847 -2.2391562 1.1488913 22.471219 -13.427423 0 406200 -13.427673 -13.427673 -0.021208369 0.10761558 -0.24471926 0.073478569 -13.427673 0 406300 -13.427674 -13.427674 0.023577926 -0.073005165 0.096425824 0.047313119 -13.427674 0 406400 -13.427674 -13.427674 0.16081458 0.08270584 0.24592177 0.15381613 -13.427674 0 406500 -13.427675 -13.427675 -0.0020349369 0.002063096 -0.00077649707 -0.0073914096 -13.427675 0 406600 -13.427675 -13.427675 -6.916777e-05 -0.00011986703 -0.0001675175 7.9881224e-05 -13.427675 0 406602 -13.427675 -13.427675 -0.0014023318 0.00015444348 -0.0012964711 -0.0030649679 -13.427675 0 Loop time of 3.13601 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4274225446 -13.4276746736 -13.4276746736 Force two-norm initial, final = 0.0748699 1.09184e-05 Force max component initial, final = 0.0730722 9.96667e-06 Final line search alpha, max atom move = 1 9.96667e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0325 | 3.0325 | 3.0325 | 0.0 | 96.70 Neigh | 0.013268 | 0.013268 | 0.013268 | 0.0 | 0.42 Comm | 0.023235 | 0.023235 | 0.023235 | 0.0 | 0.74 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.02 Other | | 0.06632 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 406602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406602 -13.424447 -13.424447 5.3354219 -1.6948531 0.8547963 16.846322 -13.424447 0 406700 -13.424589 -13.424589 -0.072876495 -0.031855991 -0.07310524 -0.11366825 -13.424589 0 406800 -13.424589 -13.424589 -0.017406666 0.060131372 -0.033047392 -0.079303979 -13.424589 0 406900 -13.424589 -13.424589 -0.00092569021 -0.0009424282 -7.9005936e-05 -0.0017556365 -13.424589 0 406978 -13.424589 -13.424589 0.00016064176 -0.00098927704 0.0012715941 0.00019960827 -13.424589 0 Loop time of 2.40451 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 = -13.4244468086 -13.4245892822 -13.4245892822 Force two-norm initial, final = 0.0561231 6.19377e-06 Force max component initial, final = 0.0547963 4.13695e-06 Final line search alpha, max atom move = 1 4.13695e-06 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3156 | 2.3156 | 2.3156 | 0.0 | 96.30 Neigh | 0.017719 | 0.017719 | 0.017719 | 0.0 | 0.74 Comm | 0.018637 | 0.018637 | 0.018637 | 0.0 | 0.78 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.02 Other | | 0.05203 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 406978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406978 -13.422474 -13.422474 3.4901756 -1.1954783 0.50799557 11.15801 -13.422474 0 407000 -13.42253 -13.42253 -0.12325171 -0.052070176 -0.19875851 -0.11892646 -13.42253 0 407100 -13.422537 -13.422537 -0.037291627 0.18875078 -0.018354063 -0.2822716 -13.422537 0 407200 -13.422537 -13.422537 0.034116102 0.059560902 -0.0014884493 0.044275853 -13.422537 0 407300 -13.422537 -13.422537 -0.0027802027 -0.017014318 0.019064898 -0.010391187 -13.422537 0 407400 -13.422537 -13.422537 0.019778855 -0.010598015 0.0779422 -0.0080076209 -13.422537 0 407500 -13.422537 -13.422537 -0.0079750022 -0.017826431 -0.00347767 -0.0026209055 -13.422537 0 407600 -13.422537 -13.422537 0.0020091802 0.001271441 0.0028656467 0.001890453 -13.422537 0 407690 -13.422537 -13.422537 1.716601e-06 3.6321396e-06 4.9545542e-06 -3.4368909e-06 -13.422537 0 Loop time of 4.62404 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4224735452 -13.4225369659 -13.4225369659 Force two-norm initial, final = 0.0371896 7.04315e-07 Force max component initial, final = 0.0363017 1.64499e-07 Final line search alpha, max atom move = 0.5 8.22496e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4822 | 4.4822 | 4.4822 | 0.0 | 96.93 Neigh | 0.0076046 | 0.0076046 | 0.0076046 | 0.0 | 0.16 Comm | 0.033711 | 0.033711 | 0.033711 | 0.0 | 0.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.02 Other | | 0.09964 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 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 : 407690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407690 -13.421483 -13.421483 1.7723482 -0.60297971 0.28784115 5.6321833 -13.421483 0 407700 -13.421496 -13.421496 0.32183055 1.8742954 0.32073482 -1.2295386 -13.421496 0 407800 -13.421499 -13.421499 -0.015405158 -0.013662253 -0.029031748 -0.0035214733 -13.421499 0 407900 -13.4215 -13.4215 0.0098836218 0.026948797 0.0073269255 -0.0046248571 -13.4215 0 408000 -13.4215 -13.4215 -0.0094657266 -0.0067729712 -0.0082471891 -0.01337702 -13.4215 0 408100 -13.4215 -13.4215 0.00010125297 -2.2209004e-05 0.00066765946 -0.00034169156 -13.4215 0 408200 -13.4215 -13.4215 0.00018338911 0.00012105655 0.0010469327 -0.00061782191 -13.4215 0 408300 -13.4215 -13.4215 0.00017039101 0.00027668792 0.00074785814 -0.00051337304 -13.4215 0 408400 -13.4215 -13.4215 -4.5906905e-07 -7.1064565e-06 -2.01587e-05 2.5887949e-05 -13.4215 0 408401 -13.4215 -13.4215 -4.5906905e-07 -7.1064565e-06 -2.01587e-05 2.5887949e-05 -13.4215 0 Loop time of 4.56429 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4214830859 -13.4214995133 -13.4214995133 Force two-norm initial, final = 0.0187775 4.37039e-07 Force max component initial, final = 0.0183265 1.01451e-07 Final line search alpha, max atom move = 0.5 5.07255e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.426 | 4.426 | 4.426 | 0.0 | 96.97 Neigh | 0.0053167 | 0.0053167 | 0.0053167 | 0.0 | 0.12 Comm | 0.033292 | 0.033292 | 0.033292 | 0.0 | 0.73 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.02 Other | | 0.09876 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 408401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408401 -13.421459 -13.421459 0.21700302 0.2094151 0.091103884 0.35049009 -13.421459 0 408500 -13.421459 -13.421459 -0.0011971101 -0.0026181146 -0.00090580048 -6.7415234e-05 -13.421459 0 408600 -13.421459 -13.421459 0.00068225948 0.00057288633 0.0012254922 0.00024839988 -13.421459 0 408700 -13.421459 -13.421459 -1.3625994e-05 -2.5506885e-05 -4.7154644e-05 3.1783547e-05 -13.421459 0 408800 -13.421459 -13.421459 -3.802177e-06 -4.9214779e-06 -2.7678189e-06 -3.7172341e-06 -13.421459 0 408900 -13.421459 -13.421459 -1.1895247e-06 -1.1672674e-06 -1.4114747e-06 -9.8983208e-07 -13.421459 0 409000 -13.421459 -13.421459 -3.8391365e-07 -3.5108437e-07 -4.8304287e-07 -3.1761373e-07 -13.421459 0 409100 -13.421459 -13.421459 -1.0577999e-07 -4.9133354e-08 -1.9903686e-07 -6.9169773e-08 -13.421459 0 409107 -13.421459 -13.421459 1.2803336e-09 -1.0728854e-09 -4.8262066e-10 5.3965069e-09 -13.421459 0 Loop time of 4.54768 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4214594304 -13.4214594827 -13.4214594827 Force two-norm initial, final = 0.00137255 1.59854e-10 Force max component initial, final = 0.00114054 3.97945e-11 Final line search alpha, max atom move = 0.5 1.98972e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4155 | 4.4155 | 4.4155 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032939 | 0.032939 | 0.032939 | 0.0 | 0.72 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.09831 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409107 -13.422402 -13.422402 -1.6780727 0.39535387 -0.2876269 -5.1419451 -13.422402 0 409200 -13.422415 -13.422415 0.0049103117 0.041769163 -0.023973874 -0.0030643545 -13.422415 0 409300 -13.422415 -13.422415 -0.01262942 -0.032256171 0.0066331021 -0.01226519 -13.422415 0 409400 -13.422415 -13.422415 -0.015779979 -0.021065311 -0.013199964 -0.013074663 -13.422415 0 409500 -13.422415 -13.422415 2.3541039e-05 -0.00036153778 0.00013355398 0.00029860692 -13.422415 0 409550 -13.422415 -13.422415 -0.001421917 -0.00274709 -0.001254567 -0.00026409388 -13.422415 0 Loop time of 2.84203 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4224017446 -13.4224153509 -13.4224153509 Force two-norm initial, final = 0.0170852 1.005e-05 Force max component initial, final = 0.0167327 8.93879e-06 Final line search alpha, max atom move = 1 8.93879e-06 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7571 | 2.7571 | 2.7571 | 0.0 | 97.01 Neigh | 0.0023329 | 0.0023329 | 0.0023329 | 0.0 | 0.08 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 0.73 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.02 Other | | 0.06136 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 409550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409550 -13.424326 -13.424326 -3.1575916 1.0739885 -0.46405137 -10.082712 -13.424326 0 409600 -13.424379 -13.424379 0.034453269 -0.12404395 0.079439085 0.14796468 -13.424379 0 409700 -13.424381 -13.424381 0.016536413 0.11459088 -0.040753976 -0.024227669 -13.424381 0 409800 -13.424381 -13.424381 0.0080892229 -0.006875809 0.013151868 0.017991609 -13.424381 0 409900 -13.424381 -13.424381 0.005523594 0.002789729 -0.00015677478 0.013937828 -13.424381 0 410000 -13.424381 -13.424381 -2.0090831e-06 -0.00010012244 -0.00012254128 0.00021663648 -13.424381 0 410100 -13.424381 -13.424381 0.00067852612 0.00080618682 0.0011706212 5.8770398e-05 -13.424381 0 410200 -13.424381 -13.424381 -2.9959253e-05 -4.366308e-05 -1.0434616e-05 -3.5780064e-05 -13.424381 0 410267 -13.424381 -13.424381 -6.9844617e-08 -4.4088686e-07 2.6211438e-07 -3.0761367e-08 -13.424381 0 Loop time of 4.69675 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4243256822 -13.4243811563 -13.4243811563 Force two-norm initial, final = 0.0336035 2.87544e-08 Force max component initial, final = 0.0328084 5.21258e-09 Final line search alpha, max atom move = 0.5 2.60629e-09 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5514 | 4.5514 | 4.5514 | 0.0 | 96.91 Neigh | 0.0090761 | 0.0090761 | 0.0090761 | 0.0 | 0.19 Comm | 0.034343 | 0.034343 | 0.034343 | 0.0 | 0.73 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.02 Other | | 0.101 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410267 -13.427242 -13.427242 -4.7745725 1.482156 -0.75347026 -15.052403 -13.427242 0 410300 -13.427355 -13.427355 -0.98236695 -1.20288 -0.55076838 -1.1934524 -13.427355 0 410400 -13.427367 -13.427367 -0.20122594 -0.054214764 -0.45121811 -0.098244929 -13.427367 0 410500 -13.427367 -13.427367 -0.11724291 -0.2195261 -0.13798522 0.0057825839 -13.427367 0 410600 -13.427368 -13.427368 -0.065563434 -0.033930632 -0.012791994 -0.14996767 -13.427368 0 410700 -13.427368 -13.427368 -0.009776032 -0.0050207682 -0.011113827 -0.013193501 -13.427368 0 410800 -13.427368 -13.427368 0.00086891114 0.011383093 -0.0066030637 -0.0021732961 -13.427368 0 410900 -13.427368 -13.427368 0.00056257959 0.0001548433 0.00085729281 0.00067560265 -13.427368 0 410975 -13.427368 -13.427368 -3.5672128e-05 -3.8392612e-05 -3.2266309e-05 -3.6357463e-05 -13.427368 0 Loop time of 4.55736 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 = -13.4272418667 -13.4273680812 -13.4273680812 Force two-norm initial, final = 0.0501359 2.03299e-07 Force max component initial, final = 0.0489727 1.24881e-07 Final line search alpha, max atom move = 1 1.24881e-07 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4201 | 4.4201 | 4.4201 | 0.0 | 96.99 Neigh | 0.0062778 | 0.0062778 | 0.0062778 | 0.0 | 0.14 Comm | 0.032658 | 0.032658 | 0.032658 | 0.0 | 0.72 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.02 Other | | 0.09732 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410975 -13.431175 -13.431175 -6.3629291 1.7825673 -1.0063877 -19.864967 -13.431175 0 411000 -13.431376 -13.431376 -1.1790478 -2.0310338 -0.65372207 -0.85238761 -13.431376 0 411100 -13.4314 -13.4314 0.1116184 0.048266392 0.17659252 0.1099963 -13.4314 0 411200 -13.4314 -13.4314 0.013302513 0.015915926 0.0090174725 0.014974139 -13.4314 0 411300 -13.4314 -13.4314 0.0051012961 0.0084290213 0.0044902361 0.002384631 -13.4314 0 411400 -13.4314 -13.4314 -1.1114552e-05 -0.00011611088 8.7469911e-06 7.4020236e-05 -13.4314 0 411500 -13.4314 -13.4314 -7.8225255e-07 -7.247362e-06 -6.0637038e-06 1.0964308e-05 -13.4314 0 411600 -13.4314 -13.4314 -8.9044687e-09 -2.2439327e-09 -1.2299007e-08 -1.2170467e-08 -13.4314 0 411700 -13.4314 -13.4314 -3.2144369e-10 -6.2189551e-11 -8.5993171e-10 -4.2209817e-11 -13.4314 0 411800 -13.4314 -13.4314 -7.7932758e-11 -8.01453e-11 -1.138082e-10 -3.9844778e-11 -13.4314 0 411809 -13.4314 -13.4314 -1.9684774e-11 -1.1798862e-11 1.2314617e-11 -5.9570078e-11 -13.4314 0 Loop time of 5.51691 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 = -13.431175462 -13.4313999902 -13.4313999902 Force two-norm initial, final = 0.066114 3.98832e-13 Force max component initial, final = 0.0646169 1.9377e-13 Final line search alpha, max atom move = 1 1.9377e-13 Iterations, force evaluations = 834 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3354 | 5.3354 | 5.3354 | 0.0 | 96.71 Neigh | 0.022174 | 0.022174 | 0.022174 | 0.0 | 0.40 Comm | 0.040273 | 0.040273 | 0.040273 | 0.0 | 0.73 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.02 Other | | 0.1179 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411809 -13.436151 -13.436151 -7.8391142 2.1526838 -1.2255243 -24.444502 -13.436151 0 411900 -13.436485 -13.436485 -0.41216463 -0.8773621 -0.014343022 -0.34478877 -13.436485 0 412000 -13.436494 -13.436494 0.3059028 0.036038123 0.85582258 0.025847699 -13.436494 0 412100 -13.436496 -13.436496 0.14413535 -0.059987338 0.31162266 0.18077074 -13.436496 0 412200 -13.436498 -13.436498 0.042028121 -0.040829723 0.098742844 0.068171242 -13.436498 0 412300 -13.436498 -13.436498 -0.0042809639 -0.0027884973 -0.007572009 -0.0024823854 -13.436498 0 412400 -13.436498 -13.436498 -0.0015049043 0.0071864677 -0.007244547 -0.0044566336 -13.436498 0 412461 -13.436498 -13.436498 0.00040514843 0.0015906736 3.8683551e-05 -0.00041391182 -13.436498 0 Loop time of 4.26472 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4361508053 -13.4364983163 -13.4364983163 Force two-norm initial, final = 0.0813394 5.37024e-06 Force max component initial, final = 0.0794914 5.17076e-06 Final line search alpha, max atom move = 1 5.17076e-06 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1198 | 4.1198 | 4.1198 | 0.0 | 96.60 Neigh | 0.020408 | 0.020408 | 0.020408 | 0.0 | 0.48 Comm | 0.031768 | 0.031768 | 0.031768 | 0.0 | 0.74 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.02 Other | | 0.09189 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 412461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412461 -13.442166 -13.442166 -9.0571145 2.4769616 -1.2781013 -28.370204 -13.442166 0 412500 -13.442609 -13.442609 -1.0997456 0.66278604 -3.3771951 -0.58482789 -13.442609 0 412600 -13.442648 -13.442648 -0.59094483 -1.3589444 -0.80153532 0.38764518 -13.442648 0 412700 -13.44265 -13.44265 0.13229958 0.21755378 0.27411262 -0.094767648 -13.44265 0 412800 -13.442652 -13.442652 -0.024791094 -0.049473008 0.26279439 -0.28769467 -13.442652 0 412900 -13.442654 -13.442654 0.00032191928 -0.00025538617 -0.00048727085 0.0017084148 -13.442654 0 413000 -13.442654 -13.442654 0.0010191637 -0.001303614 -0.0024643695 0.0068254746 -13.442654 0 413100 -13.442654 -13.442654 6.0476146e-06 7.482911e-06 -6.8983761e-06 1.7558309e-05 -13.442654 0 413167 -13.442654 -13.442654 -4.3212705e-08 -1.1530334e-07 8.2514186e-08 -9.6848958e-08 -13.442654 0 Loop time of 4.47169 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4421660107 -13.4426540076 -13.4426540076 Force two-norm initial, final = 0.0944039 1.59252e-08 Force max component initial, final = 0.0922262 3.35077e-09 Final line search alpha, max atom move = 0.5 1.67538e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3048 | 4.3048 | 4.3048 | 0.0 | 96.27 Neigh | 0.035316 | 0.035316 | 0.035316 | 0.0 | 0.79 Comm | 0.034629 | 0.034629 | 0.034629 | 0.0 | 0.77 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.02 Other | | 0.09606 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 413167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413167 -13.44918 -13.44918 -10.477163 2.3226272 -1.6186766 -32.135439 -13.44918 0 413200 -13.449762 -13.449762 0.21210036 -0.38594793 0.8947971 0.12745191 -13.449762 0 413300 -13.449813 -13.449813 0.0042407369 -0.052465315 0.0072059286 0.057981597 -13.449813 0 413400 -13.449813 -13.449813 0.015379964 0.024832321 -0.0030128744 0.024320445 -13.449813 0 413500 -13.449813 -13.449813 -0.011357634 0.08982149 -0.049218722 -0.074675668 -13.449813 0 413600 -13.449813 -13.449813 0.0012645287 0.00054259292 4.7507977e-05 0.0032034853 -13.449813 0 413700 -13.449813 -13.449813 0.0016431908 0.00061747556 0.0011591175 0.0031529792 -13.449813 0 413800 -13.449813 -13.449813 0.0015073045 0.0013480069 0.00085201601 0.0023218907 -13.449813 0 413900 -13.449813 -13.449813 -3.0389414e-05 1.3707067e-06 6.4059107e-05 -0.00015659806 -13.449813 0 414000 -13.449813 -13.449813 -6.3670371e-07 -5.7946872e-07 -8.3071762e-07 -4.9992478e-07 -13.449813 0 414098 -13.449813 -13.449813 2.6819601e-09 2.8220737e-09 4.1703811e-09 1.0534254e-09 -13.449813 0 Loop time of 6.00571 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4491800485 -13.4498134802 -13.4498134802 Force two-norm initial, final = 0.106818 1.6732e-11 Force max component initial, final = 0.104425 1.35464e-11 Final line search alpha, max atom move = 1 1.35464e-11 Iterations, force evaluations = 931 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7911 | 5.7911 | 5.7911 | 0.0 | 96.43 Neigh | 0.038897 | 0.038897 | 0.038897 | 0.0 | 0.65 Comm | 0.045591 | 0.045591 | 0.045591 | 0.0 | 0.76 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.02 Other | | 0.129 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 42 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 : 414098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414098 -13.457026 -13.457026 -11.660711 2.0686864 -1.7351801 -35.315641 -13.457026 0 414100 -13.457063 -13.457063 -3.4824666 -4.6820154 -4.7069502 -1.0584342 -13.457063 0 414200 -13.45777 -13.45777 -0.37399407 1.0645641 -1.3260765 -0.86046978 -13.45777 0 414300 -13.45779 -13.45779 0.024931914 -0.18319831 0.32696049 -0.068966438 -13.45779 0 414400 -13.45779 -13.45779 -0.14840878 -0.044241514 -0.27320585 -0.12777897 -13.45779 0 414500 -13.45779 -13.45779 -0.005786713 -0.0097694899 -0.0090458392 0.0014551901 -13.45779 0 414600 -13.45779 -13.45779 0.0014754837 0.00026554067 0.00047895828 0.0036819521 -13.45779 0 414700 -13.45779 -13.45779 -1.0165443e-06 0.00028456717 0.0002814579 -0.0005690747 -13.45779 0 414800 -13.45779 -13.45779 5.6963471e-06 3.7417546e-06 3.8869284e-06 9.4603584e-06 -13.45779 0 414814 -13.45779 -13.45779 -1.954744e-07 -1.5729625e-06 1.0727324e-06 -8.6193022e-08 -13.45779 0 Loop time of 4.65285 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4570264455 -13.4577904412 -13.4577904412 Force two-norm initial, final = 0.117215 2.30088e-08 Force max component initial, final = 0.114708 5.10612e-09 Final line search alpha, max atom move = 0.5 2.55306e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4557 | 4.4557 | 4.4557 | 0.0 | 95.76 Neigh | 0.059223 | 0.059223 | 0.059223 | 0.0 | 1.27 Comm | 0.037159 | 0.037159 | 0.037159 | 0.0 | 0.80 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.02 Other | | 0.09979 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 414814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414814 -13.465387 -13.465387 -12.085098 1.5346533 -1.6673506 -36.122598 -13.465387 0 414900 -13.466195 -13.466195 0.14138749 0.14841427 0.053616611 0.22213158 -13.466195 0 415000 -13.466199 -13.466199 0.16291113 0.11391613 0.23613071 0.13868655 -13.466199 0 415100 -13.466201 -13.466201 0.16729149 0.11855668 0.15153567 0.23178212 -13.466201 0 415200 -13.466206 -13.466206 0.055843188 0.18721694 0.17464862 -0.194336 -13.466206 0 415300 -13.466207 -13.466207 0.0037439311 0.031906158 0.023582982 -0.044257346 -13.466207 0 415400 -13.466207 -13.466207 -0.0085959061 -0.040224727 -0.027222976 0.041659984 -13.466207 0 415500 -13.466207 -13.466207 0.0019986724 0.022314953 -0.0097888781 -0.0065300572 -13.466207 0 415600 -13.466207 -13.466207 -0.0016249432 -0.0003381603 -0.0014202776 -0.0031163917 -13.466207 0 415700 -13.466207 -13.466207 0.00014608625 0.0004115629 8.4727018e-05 -5.803115e-05 -13.466207 0 415800 -13.466207 -13.466207 0.00048508328 0.00067612766 -0.00025450717 0.0010336293 -13.466207 0 415900 -13.466207 -13.466207 2.0225099e-06 1.6426253e-05 1.4156086e-05 -2.4514809e-05 -13.466207 0 416000 -13.466207 -13.466207 -4.8282393e-08 -3.1424277e-06 -4.3325827e-06 7.3301633e-06 -13.466207 0 416100 -13.466207 -13.466207 -2.6397935e-07 6.1587062e-07 5.645918e-07 -1.9724005e-06 -13.466207 0 416200 -13.466207 -13.466207 4.157291e-09 -8.650442e-09 -1.0762764e-08 3.1885079e-08 -13.466207 0 416242 -13.466207 -13.466207 6.0828745e-11 -5.0279565e-11 -1.6923907e-10 4.0200487e-10 -13.466207 0 Loop time of 9.19556 on 1 procs for 1428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4653866586 -13.4662065828 -13.4662065828 Force two-norm initial, final = 0.119804 2.08951e-11 Force max component initial, final = 0.117272 5.52751e-12 Final line search alpha, max atom move = 0.5 2.76376e-12 Iterations, force evaluations = 1428 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8959 | 8.8959 | 8.8959 | 0.0 | 96.74 Neigh | 0.031598 | 0.031598 | 0.031598 | 0.0 | 0.34 Comm | 0.068029 | 0.068029 | 0.068029 | 0.0 | 0.74 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 0.02 Other | | 0.1982 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 36 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 : 416242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416242 -13.473614 -13.473614 -11.481139 0.96199406 -1.2243133 -34.181098 -13.473614 0 416300 -13.474314 -13.474314 0.52898676 0.64655351 -0.032071668 0.97247844 -13.474314 0 416400 -13.474333 -13.474333 0.72532005 2.1219657 0.7707782 -0.71678371 -13.474333 0 416500 -13.474365 -13.474365 0.0025743906 0.0089737805 0.0023728427 -0.0036234515 -13.474365 0 416600 -13.474366 -13.474366 0.0051955109 0.0038215975 0.0064020443 0.005362891 -13.474366 0 416700 -13.474366 -13.474366 -0.0023444461 -0.0012313272 -0.0023741917 -0.0034278194 -13.474366 0 416800 -13.474366 -13.474366 -4.3336633e-05 -8.3144356e-05 -1.5379815e-05 -3.1485728e-05 -13.474366 0 416900 -13.474366 -13.474366 9.242758e-08 -1.5767718e-05 1.0409144e-05 5.6358566e-06 -13.474366 0 416906 -13.474366 -13.474366 -1.8569947e-05 -1.0837084e-05 -2.7359114e-05 -1.7513642e-05 -13.474366 0 Loop time of 4.38799 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.473614412 -13.4743656456 -13.4743656456 Force two-norm initial, final = 0.113296 1.39653e-07 Force max component initial, final = 0.110916 8.87439e-08 Final line search alpha, max atom move = 1 8.87439e-08 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2276 | 4.2276 | 4.2276 | 0.0 | 96.34 Neigh | 0.032132 | 0.032132 | 0.032132 | 0.0 | 0.73 Comm | 0.03322 | 0.03322 | 0.03322 | 0.0 | 0.76 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.02 Other | | 0.09415 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 34 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 : 416906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416906 -13.480724 -13.480724 -9.7473318 -0.068407212 -0.52196048 -28.651628 -13.480724 0 417000 -13.481249 -13.481249 0.12421322 0.39917193 -0.40613338 0.37960111 -13.481249 0 417100 -13.481251 -13.481251 0.032626463 0.064576833 0.024492402 0.0088101536 -13.481251 0 417200 -13.481251 -13.481251 0.011551275 0.047716545 0.041115714 -0.054178435 -13.481251 0 417300 -13.481251 -13.481251 -0.096863186 -0.13086815 -0.026729802 -0.13299161 -13.481251 0 417400 -13.481251 -13.481251 0.0018970023 -0.0032821558 0.0050184823 0.0039546806 -13.481251 0 417500 -13.481251 -13.481251 -0.0001894928 -0.00068940388 0.0011199144 -0.00099898895 -13.481251 0 417600 -13.481251 -13.481251 -0.00023610789 -0.00074949446 -0.00014746902 0.0001886398 -13.481251 0 417700 -13.481251 -13.481251 -9.0442815e-05 -0.00010759323 -7.2536867e-05 -9.1198344e-05 -13.481251 0 417730 -13.481251 -13.481251 -8.6927719e-05 -0.00015325744 -0.00011863506 1.1109343e-05 -13.481251 0 Loop time of 5.33008 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 = -13.4807235689 -13.4812507247 -13.4812507247 Force two-norm initial, final = 0.0948979 6.3075e-07 Force max component initial, final = 0.0929312 4.96855e-07 Final line search alpha, max atom move = 1 4.96855e-07 Iterations, force evaluations = 824 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1539 | 5.1539 | 5.1539 | 0.0 | 96.70 Neigh | 0.023424 | 0.023424 | 0.023424 | 0.0 | 0.44 Comm | 0.039045 | 0.039045 | 0.039045 | 0.0 | 0.73 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.02 Other | | 0.1126 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 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 : 417730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417730 -13.485442 -13.485442 -6.5530683 -1.4606946 0.67668568 -18.875196 -13.485442 0 417800 -13.485652 -13.485652 -0.45642097 -0.7945213 -0.51343933 -0.061302285 -13.485652 0 417900 -13.485658 -13.485658 0.18295402 0.36401697 -0.0087819162 0.19362701 -13.485658 0 418000 -13.485659 -13.485659 0.13902838 0.21802981 -0.074441211 0.27349655 -13.485659 0 418100 -13.48566 -13.48566 0.0028728774 0.02560632 -0.15463675 0.13764907 -13.48566 0 418200 -13.485661 -13.485661 0.0047728724 0.0071269072 0.012873607 -0.0056818972 -13.485661 0 418300 -13.485661 -13.485661 0.016024686 0.014358312 0.015836316 0.017879431 -13.485661 0 418400 -13.485661 -13.485661 0.00032221038 0.001021323 -0.0010090799 0.00095438807 -13.485661 0 418436 -13.485661 -13.485661 -3.4097625e-07 4.3395387e-06 -2.2839652e-06 -3.0785022e-06 -13.485661 0 Loop time of 4.62116 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854422912 -13.4856606846 -13.4856606846 Force two-norm initial, final = 0.0626849 2.38416e-07 Force max component initial, final = 0.0611995 5.1826e-08 Final line search alpha, max atom move = 0.5 2.5913e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4716 | 4.4716 | 4.4716 | 0.0 | 96.76 Neigh | 0.016688 | 0.016688 | 0.016688 | 0.0 | 0.36 Comm | 0.033727 | 0.033727 | 0.033727 | 0.0 | 0.73 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.02 Other | | 0.09818 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48307 ave 48307 max 48307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48307 Ave neighs/atom = 416.44 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 : 418436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418436 -13.486694 -13.486694 -1.6433988 -2.574437 2.0592207 -4.4149803 -13.486694 0 418500 -13.486706 -13.486706 -0.042522504 -0.04202724 -0.015424109 -0.070116162 -13.486706 0 418600 -13.486706 -13.486706 -0.016633142 0.02563217 0.023212179 -0.098743775 -13.486706 0 418700 -13.486707 -13.486707 0.0083386401 0.021044459 0.004263887 -0.00029242548 -13.486707 0 418800 -13.486707 -13.486707 0.018551631 0.017924755 0.016821748 0.020908391 -13.486707 0 418900 -13.486707 -13.486707 -0.0029154114 -0.0087621612 -0.0018381597 0.0018540866 -13.486707 0 419000 -13.486707 -13.486707 0.00085477022 0.0008307983 0.0016558776 7.7634709e-05 -13.486707 0 419035 -13.486707 -13.486707 0.00026244888 -0.00078066895 0.00049206449 0.0010759511 -13.486707 0 Loop time of 3.89933 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4866944031 -13.4867065419 -13.4867065419 Force two-norm initial, final = 0.0181131 4.7842e-06 Force max component initial, final = 0.0143115 3.48782e-06 Final line search alpha, max atom move = 1 3.48782e-06 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7804 | 3.7804 | 3.7804 | 0.0 | 96.95 Neigh | 0.0061111 | 0.0061111 | 0.0061111 | 0.0 | 0.16 Comm | 0.028301 | 0.028301 | 0.028301 | 0.0 | 0.73 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.02 Other | | 0.0837 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48307 ave 48307 max 48307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48307 Ave neighs/atom = 416.44 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 : 419035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419035 -13.484257 -13.484257 3.7909494 -3.4273901 3.5812311 11.219007 -13.484257 0 419100 -13.484325 -13.484325 0.080824653 -0.10949441 0.14000038 0.21196799 -13.484325 0 419200 -13.484326 -13.484326 0.21706662 0.13411695 0.27842974 0.23865317 -13.484326 0 419300 -13.484327 -13.484327 0.11449985 0.15585796 0.10075963 0.086881951 -13.484327 0 419400 -13.484327 -13.484327 0.0054098112 0.041470914 0.14623648 -0.17147796 -13.484327 0 419500 -13.484328 -13.484328 -0.0077021339 -0.0054174744 0.0014979608 -0.019186888 -13.484328 0 419600 -13.484328 -13.484328 0.00070299433 0.0017925791 0.00050134803 -0.00018494413 -13.484328 0 419635 -13.484328 -13.484328 0.0017545338 0.0014016275 0.0018478588 0.0020141149 -13.484328 0 Loop time of 3.7873 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4842572712 -13.4843277559 -13.4843277559 Force two-norm initial, final = 0.0404384 1.03736e-05 Force max component initial, final = 0.0363654 6.52833e-06 Final line search alpha, max atom move = 1 6.52833e-06 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6736 | 3.6736 | 3.6736 | 0.0 | 97.00 Neigh | 0.0039189 | 0.0039189 | 0.0039189 | 0.0 | 0.10 Comm | 0.027671 | 0.027671 | 0.027671 | 0.0 | 0.73 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.02 Other | | 0.08141 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48307 ave 48307 max 48307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48307 Ave neighs/atom = 416.44 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 : 419635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419635 -13.479036 -13.479036 7.8121519 -4.4994701 4.5261808 23.409745 -13.479036 0 419700 -13.479336 -13.479336 -2.3225721 -3.5413995 -1.9877361 -1.4385808 -13.479336 0 419800 -13.47934 -13.47934 -0.20824629 -0.056156823 -0.39080968 -0.17777236 -13.47934 0 419900 -13.47934 -13.47934 -0.006899225 0.076754551 -0.10994826 0.012496039 -13.47934 0 420000 -13.47934 -13.47934 0.015094576 0.064368815 -0.081074305 0.061989219 -13.47934 0 420100 -13.47934 -13.47934 0.0019834766 0.0084423175 0.015757827 -0.018249715 -13.47934 0 420200 -13.47934 -13.47934 -0.0011924889 -0.0085210905 -0.001090005 0.0060336287 -13.47934 0 420300 -13.47934 -13.47934 4.7894513e-05 -1.1773795e-05 0.00028313271 -0.00012767538 -13.47934 0 420341 -13.47934 -13.47934 -8.0785175e-07 -6.7485798e-07 -1.1672937e-06 -5.8140355e-07 -13.47934 0 Loop time of 4.57266 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4790364133 -13.4793402982 -13.4793402982 Force two-norm initial, final = 0.080249 1.92437e-07 Force max component initial, final = 0.0758899 3.73059e-08 Final line search alpha, max atom move = 0.5 1.8653e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4258 | 4.4258 | 4.4258 | 0.0 | 96.79 Neigh | 0.013803 | 0.013803 | 0.013803 | 0.0 | 0.30 Comm | 0.033503 | 0.033503 | 0.033503 | 0.0 | 0.73 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.02 Other | | 0.09844 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 15 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 : 420341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420341 -13.472394 -13.472394 10.553137 -4.5653716 5.0275063 31.197277 -13.472394 0 420400 -13.472891 -13.472891 -1.0388158 -1.1807714 -0.57277491 -1.3629011 -13.472891 0 420500 -13.47291 -13.47291 0.041283231 0.0052059013 0.15378062 -0.035136829 -13.47291 0 420600 -13.47291 -13.47291 0.019380463 0.023748097 -0.0092267785 0.04362007 -13.47291 0 420700 -13.47291 -13.47291 -0.0096275959 -0.0099986754 -0.0075053841 -0.011378728 -13.47291 0 420800 -13.47291 -13.47291 0.0017919978 0.00099849767 0.002452897 0.0019245989 -13.47291 0 420900 -13.47291 -13.47291 -0.00024664452 0.00022585352 -0.0004309422 -0.00053484487 -13.47291 0 421000 -13.47291 -13.47291 -3.5090533e-06 -2.9636606e-05 -1.530358e-05 3.4413026e-05 -13.47291 0 421048 -13.47291 -13.47291 -1.1298102e-07 -2.8267548e-07 1.3869037e-08 -7.0136618e-08 -13.47291 0 Loop time of 4.6303 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4723942886 -13.4729098126 -13.4729098126 Force two-norm initial, final = 0.105631 1.80482e-08 Force max component initial, final = 0.101161 3.31452e-09 Final line search alpha, max atom move = 0.5 1.65726e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4672 | 4.4672 | 4.4672 | 0.0 | 96.48 Neigh | 0.028026 | 0.028026 | 0.028026 | 0.0 | 0.61 Comm | 0.034953 | 0.034953 | 0.034953 | 0.0 | 0.75 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.02 Other | | 0.09918 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421048 -13.46807 -13.46807 7.5414138 1.65274 -0.94356241 21.915064 -13.46807 0 421100 -13.46832 -13.46832 1.0557418 1.400616 0.7950224 0.97158699 -13.46832 0 421200 -13.468325 -13.468325 -0.041603289 -0.14861631 -0.067070879 0.090877317 -13.468325 0 421300 -13.468326 -13.468326 0.009350532 0.049251018 0.066165255 -0.087364678 -13.468326 0 421400 -13.468326 -13.468326 0.13385536 -0.0092628715 0.22099103 0.18983791 -13.468326 0 421500 -13.468327 -13.468327 -0.0065553963 -0.011848734 -0.0040511658 -0.0037662887 -13.468327 0 421600 -13.468327 -13.468327 -0.00045625202 0.0012193243 0.00053488039 -0.0031229608 -13.468327 0 421700 -13.468327 -13.468327 0.001054516 0.0023431064 0.00091604587 -9.56042e-05 -13.468327 0 421754 -13.468327 -13.468327 -7.6728032e-08 -3.6595666e-07 1.8850296e-07 -5.2730401e-08 -13.468327 0 Loop time of 4.63126 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4680698344 -13.4683266101 -13.4683266101 Force two-norm initial, final = 0.0728311 4.26166e-08 Force max component initial, final = 0.0710861 8.92787e-09 Final line search alpha, max atom move = 0.5 4.46394e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4777 | 4.4777 | 4.4777 | 0.0 | 96.68 Neigh | 0.018347 | 0.018347 | 0.018347 | 0.0 | 0.40 Comm | 0.03422 | 0.03422 | 0.03422 | 0.0 | 0.74 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.02 Other | | 0.1001 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 421754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421754 -13.460534 -13.460534 12.213506 -3.9517953 4.141113 36.451199 -13.460534 0 421800 -13.461161 -13.461161 -0.50436115 -0.5360756 -0.25552535 -0.72148251 -13.461161 0 421900 -13.461195 -13.461195 -0.70200054 -0.9174531 0.031408062 -1.2199566 -13.461195 0 422000 -13.461196 -13.461196 0.096671439 0.16811549 0.17225788 -0.050359048 -13.461196 0 422100 -13.461196 -13.461196 0.050279572 0.13772067 -0.010893733 0.024011776 -13.461196 0 422200 -13.461196 -13.461196 0.0011214843 0.0008640229 -0.0017580098 0.0042584397 -13.461196 0 422300 -13.461196 -13.461196 0.0058222323 -0.0089751662 0.006204395 0.020237468 -13.461196 0 422400 -13.461196 -13.461196 0.00012054929 -3.2700914e-05 0.00021272481 0.00018162399 -13.461196 0 422500 -13.461196 -13.461196 -0.00098144847 0.00027469771 -0.00026073436 -0.0029583088 -13.461196 0 422600 -13.461196 -13.461196 0.00032114087 0.00046399673 -0.00032454631 0.00082397218 -13.461196 0 422700 -13.461196 -13.461196 -0.00020903472 0.00029642482 -0.0002838648 -0.00063966417 -13.461196 0 422800 -13.461196 -13.461196 8.7622444e-05 7.6754e-06 -6.8418863e-06 0.00026203382 -13.461196 0 422900 -13.461196 -13.461196 -1.8641124e-06 3.4201452e-06 -4.0156182e-06 -4.9968642e-06 -13.461196 0 423000 -13.461196 -13.461196 4.3350648e-08 9.0347889e-08 2.8071452e-08 1.1632603e-08 -13.461196 0 423100 -13.461196 -13.461196 2.7061438e-10 4.0265163e-11 -1.388323e-10 9.1041027e-10 -13.461196 0 423200 -13.461196 -13.461196 -4.4557185e-11 -1.3583632e-10 1.7549747e-11 -1.5384988e-11 -13.461196 0 423208 -13.461196 -13.461196 -2.2175782e-11 -7.9112574e-11 7.3851747e-11 -6.1266519e-11 -13.461196 0 Loop time of 9.31423 on 1 procs for 1454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4605344435 -13.46119604 -13.46119604 Force two-norm initial, final = 0.12206 4.30245e-13 Force max component initial, final = 0.118267 2.56819e-13 Final line search alpha, max atom move = 1 2.56819e-13 Iterations, force evaluations = 1454 2903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0126 | 9.0126 | 9.0126 | 0.0 | 96.76 Neigh | 0.030205 | 0.030205 | 0.030205 | 0.0 | 0.32 Comm | 0.069062 | 0.069062 | 0.069062 | 0.0 | 0.74 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0015824 | 0.0015824 | 0.0015824 | 0.0 | 0.02 Other | | 0.2004 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 423208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423208 -13.453971 -13.453971 11.192611 -4.0262453 3.7216776 33.882401 -13.453971 0 423300 -13.454538 -13.454538 0.60939441 0.57023347 0.61412929 0.64382046 -13.454538 0 423400 -13.454551 -13.454551 -0.0007905619 0.069588352 -0.062850452 -0.0091095855 -13.454551 0 423500 -13.454552 -13.454552 -0.021245033 -0.033523214 -0.0025426316 -0.027669254 -13.454552 0 423600 -13.454552 -13.454552 -0.00035113105 -0.0071197516 0.00074914659 0.0053172118 -13.454552 0 423700 -13.454552 -13.454552 0.0027077124 0.0043785066 -0.0035375656 0.0072821961 -13.454552 0 423800 -13.454552 -13.454552 0.0071519146 0.0032434969 0.0086901257 0.0095221212 -13.454552 0 423900 -13.454552 -13.454552 0.003977125 0.0031752829 0.0058772501 0.0028788418 -13.454552 0 424000 -13.454552 -13.454552 3.1235886e-05 1.9256118e-05 2.7960807e-05 4.6490732e-05 -13.454552 0 424100 -13.454552 -13.454552 3.2805783e-06 -2.2769374e-05 4.1044975e-05 -8.4338656e-06 -13.454552 0 424200 -13.454552 -13.454552 1.2714152e-05 2.583973e-05 2.3567112e-05 -1.1264387e-05 -13.454552 0 424266 -13.454552 -13.454552 2.1519797e-08 -1.2654453e-08 8.1581524e-09 6.9055691e-08 -13.454552 0 Loop time of 6.86872 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4539710702 -13.4545517742 -13.4545517742 Force two-norm initial, final = 0.113604 8.5019e-09 Force max component initial, final = 0.109977 2.05595e-09 Final line search alpha, max atom move = 0.5 1.02797e-09 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6385 | 6.6385 | 6.6385 | 0.0 | 96.65 Neigh | 0.029529 | 0.029529 | 0.029529 | 0.0 | 0.43 Comm | 0.05128 | 0.05128 | 0.05128 | 0.0 | 0.75 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.02 Other | | 0.1481 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 424266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424266 -13.448277 -13.448277 9.8935212 -3.5220398 3.1939565 30.008647 -13.448277 0 424300 -13.448693 -13.448693 0.58043324 -0.67676309 0.67070297 1.7473598 -13.448693 0 424400 -13.448731 -13.448731 -0.0054571106 0.039100504 -0.0203232 -0.035148636 -13.448731 0 424500 -13.448731 -13.448731 -0.022435505 -0.15173259 0.092734839 -0.0083087675 -13.448731 0 424600 -13.448731 -13.448731 0.00049400084 0.0086296894 -0.0076949009 0.00054721405 -13.448731 0 424700 -13.448731 -13.448731 -1.0917668e-05 -0.00035100591 0.0014360695 -0.0011178165 -13.448731 0 424800 -13.448731 -13.448731 -0.0019451837 -0.0021611601 -0.00074401306 -0.002930378 -13.448731 0 424900 -13.448731 -13.448731 1.1602363e-06 -1.0499106e-05 3.761475e-05 -2.3634935e-05 -13.448731 0 424972 -13.448731 -13.448731 3.0577186e-09 -8.9060124e-08 -1.1660712e-07 2.148404e-07 -13.448731 0 Loop time of 4.60663 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4482771332 -13.4487308628 -13.4487308628 Force two-norm initial, final = 0.100561 7.97172e-09 Force max component initial, final = 0.0974413 1.83318e-09 Final line search alpha, max atom move = 0.5 9.16589e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4562 | 4.4562 | 4.4562 | 0.0 | 96.73 Neigh | 0.018025 | 0.018025 | 0.018025 | 0.0 | 0.39 Comm | 0.033618 | 0.033618 | 0.033618 | 0.0 | 0.73 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.02 Other | | 0.09787 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 424972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424972 -13.443578 -13.443578 8.4178828 -2.8983458 2.6412889 25.510705 -13.443578 0 425000 -13.443868 -13.443868 -1.1610491 -0.99723731 -0.49793481 -1.9879752 -13.443868 0 425100 -13.443898 -13.443898 -0.087176262 -0.11183438 -0.0088292139 -0.14086519 -13.443898 0 425200 -13.443899 -13.443899 -0.081079997 -0.018299899 -0.10313599 -0.12180411 -13.443899 0 425300 -13.443899 -13.443899 -0.011709507 -0.0090969184 -0.014560777 -0.011470825 -13.443899 0 425400 -13.443899 -13.443899 0.016379443 0.013950251 -0.010248134 0.045436213 -13.443899 0 425500 -13.443899 -13.443899 0.0027006095 0.011410646 -0.0048325356 0.0015237183 -13.443899 0 425600 -13.443899 -13.443899 0.0082170299 0.018305616 0.0078794649 -0.0015339908 -13.443899 0 425700 -13.443899 -13.443899 -0.0045137733 0.0055275669 -0.0032223833 -0.015846503 -13.443899 0 425800 -13.443899 -13.443899 -9.8468625e-05 0.00026098214 -0.00031660283 -0.00023978518 -13.443899 0 425900 -13.443899 -13.443899 -3.9286271e-05 0.00011507541 -2.3427511e-05 -0.00020950672 -13.443899 0 426000 -13.443899 -13.443899 -3.8173991e-07 -6.9706127e-07 5.4771559e-07 -9.9587405e-07 -13.443899 0 426029 -13.443899 -13.443899 -3.0479026e-10 1.734124e-10 -1.7390535e-09 6.5127037e-10 -13.443899 0 Loop time of 6.87289 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4435779114 -13.4438991046 -13.4438991046 Force two-norm initial, final = 0.0853781 2.79297e-10 Force max component initial, final = 0.0828651 8.96443e-11 Final line search alpha, max atom move = 0.5 4.48222e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6535 | 6.6535 | 6.6535 | 0.0 | 96.81 Neigh | 0.021403 | 0.021403 | 0.021403 | 0.0 | 0.31 Comm | 0.049849 | 0.049849 | 0.049849 | 0.0 | 0.73 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.02 Other | | 0.1467 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 426029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426029 -13.439923 -13.439923 6.4909871 -2.3617973 2.0086246 19.826134 -13.439923 0 426100 -13.440118 -13.440118 0.03590454 0.24134467 -0.10453577 -0.02909528 -13.440118 0 426200 -13.440121 -13.440121 0.042594993 0.030266909 0.1057004 -0.0081823307 -13.440121 0 426300 -13.440121 -13.440121 0.018006847 0.0099959608 0.026073317 0.017951264 -13.440121 0 426400 -13.440121 -13.440121 -0.0043848504 -0.0034254345 -0.0031792787 -0.0065498381 -13.440121 0 426500 -13.440121 -13.440121 -0.00096034224 -0.00043651235 -0.00052968988 -0.0019148245 -13.440121 0 426600 -13.440121 -13.440121 -7.3699732e-06 6.4982398e-07 4.0574604e-06 -2.6817204e-05 -13.440121 0 426700 -13.440121 -13.440121 -5.9016473e-08 1.0115637e-05 4.2907261e-06 -1.4583413e-05 -13.440121 0 426750 -13.440121 -13.440121 6.4688217e-09 1.5556448e-07 -3.0388884e-07 1.6773082e-07 -13.440121 0 Loop time of 4.65369 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4399233737 -13.4401213215 -13.4401213215 Force two-norm initial, final = 0.0663959 2.05055e-09 Force max component initial, final = 0.06442 9.87626e-10 Final line search alpha, max atom move = 0.5 4.93813e-10 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4987 | 4.4987 | 4.4987 | 0.0 | 96.67 Neigh | 0.018819 | 0.018819 | 0.018819 | 0.0 | 0.40 Comm | 0.034835 | 0.034835 | 0.034835 | 0.0 | 0.75 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.02 Other | | 0.1004 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 426750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426750 -13.437312 -13.437312 4.5728489 -1.7247626 1.3851245 14.058185 -13.437312 0 426800 -13.43741 -13.43741 -0.011427253 -0.083375863 0.0023067533 0.046787349 -13.43741 0 426900 -13.437413 -13.437413 -0.089514963 -0.1146769 -0.12757191 -0.02629608 -13.437413 0 427000 -13.437413 -13.437413 0.079667494 0.060865158 0.047655606 0.13048172 -13.437413 0 427100 -13.437413 -13.437413 -0.029780867 -0.027097773 0.007458649 -0.069703476 -13.437413 0 427200 -13.437414 -13.437414 -0.00037364161 -0.00030850591 -0.00049983736 -0.00031258156 -13.437414 0 427300 -13.437414 -13.437414 -0.00086877421 -0.0006970947 -0.00028240028 -0.0016268277 -13.437414 0 427400 -13.437414 -13.437414 -3.8069549e-06 -1.3893363e-05 -1.0128849e-05 1.2601348e-05 -13.437414 0 427456 -13.437414 -13.437414 -1.265972e-09 -1.7399159e-08 -8.7955336e-09 2.2396776e-08 -13.437414 0 Loop time of 4.53247 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4373119121 -13.4374137054 -13.4374137054 Force two-norm initial, final = 0.0470993 3.13203e-09 Force max component initial, final = 0.0456896 6.12604e-10 Final line search alpha, max atom move = 0.5 3.06302e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3853 | 4.3853 | 4.3853 | 0.0 | 96.75 Neigh | 0.012921 | 0.012921 | 0.012921 | 0.0 | 0.29 Comm | 0.03403 | 0.03403 | 0.03403 | 0.0 | 0.75 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.02 Other | | 0.09929 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 427456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427456 -13.435743 -13.435743 2.7766162 -1.0490644 0.88746866 8.4914442 -13.435743 0 427500 -13.435779 -13.435779 0.014620106 -0.019648812 0.21906199 -0.15555286 -13.435779 0 427600 -13.43578 -13.43578 0.038125033 0.20781198 0.024534878 -0.11797176 -13.43578 0 427700 -13.43578 -13.43578 0.015866152 0.011160022 -0.013740568 0.050179002 -13.43578 0 427800 -13.43578 -13.43578 0.0012370944 -0.0027805443 0.01175052 -0.0052586928 -13.43578 0 427900 -13.43578 -13.43578 -0.00020712517 -0.0050021538 0.0049182852 -0.00053750693 -13.43578 0 428000 -13.43578 -13.43578 -0.0005391913 0.00028478966 -0.0013913157 -0.00051104791 -13.43578 0 428100 -13.43578 -13.43578 -0.0015233744 -0.0029784004 -0.00032562033 -0.0012661024 -13.43578 0 428169 -13.43578 -13.43578 2.8734171e-07 2.3659515e-05 1.8412713e-05 -4.1210203e-05 -13.43578 0 Loop time of 4.59155 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4357428725 -13.4357803831 -13.4357803831 Force two-norm initial, final = 0.028465 7.07645e-07 Force max component initial, final = 0.0276023 1.36041e-07 Final line search alpha, max atom move = 0.5 6.80207e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4489 | 4.4489 | 4.4489 | 0.0 | 96.89 Neigh | 0.0090196 | 0.0090196 | 0.0090196 | 0.0 | 0.20 Comm | 0.033623 | 0.033623 | 0.033623 | 0.0 | 0.73 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.02 Other | | 0.09903 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 428169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428169 -13.435208 -13.435208 0.98544238 -0.27406913 0.28810446 2.9422918 -13.435208 0 428200 -13.435212 -13.435212 0.1804548 -0.45577739 0.44775091 0.54939088 -13.435212 0 428300 -13.435213 -13.435213 0.012193387 -0.010463657 0.016544982 0.030498836 -13.435213 0 428400 -13.435213 -13.435213 0.00082870918 0.0021720157 -0.0053339864 0.0056480982 -13.435213 0 428500 -13.435213 -13.435213 -0.00042940511 -0.00055151267 -0.00065054544 -8.6157218e-05 -13.435213 0 428534 -13.435213 -13.435213 -8.9404937e-07 -1.1146325e-06 -2.8286483e-07 -1.2846507e-06 -13.435213 0 Loop time of 2.38636 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4352078963 -13.4352125065 -13.4352125065 Force two-norm initial, final = 0.00982868 7.1882e-08 Force max component initial, final = 0.00956527 1.59913e-08 Final line search alpha, max atom move = 0.5 7.99564e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.313 | 2.313 | 2.313 | 0.0 | 96.93 Neigh | 0.0040112 | 0.0040112 | 0.0040112 | 0.0 | 0.17 Comm | 0.017482 | 0.017482 | 0.017482 | 0.0 | 0.73 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.02 Other | | 0.05138 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 428534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428534 -13.435701 -13.435701 -0.75915424 0.36423771 -0.23627168 -2.4054288 -13.435701 0 428600 -13.435704 -13.435704 0.028104177 0.019758356 0.02154082 0.043013355 -13.435704 0 428700 -13.435704 -13.435704 0.0038380612 0.014440311 0.010519098 -0.013445225 -13.435704 0 428800 -13.435704 -13.435704 -0.001322156 -0.0015615983 -0.0012865761 -0.0011182936 -13.435704 0 428889 -13.435704 -13.435704 8.3563555e-07 -4.5797003e-06 4.6333208e-06 2.4532861e-06 -13.435704 0 Loop time of 2.30437 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4357011302 -13.4357042993 -13.4357042993 Force two-norm initial, final = 0.00809176 7.7622e-07 Force max component initial, final = 0.00782026 1.44751e-07 Final line search alpha, max atom move = 0.5 7.23755e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2365 | 2.2365 | 2.2365 | 0.0 | 97.06 Neigh | 0.00179 | 0.00179 | 0.00179 | 0.0 | 0.08 Comm | 0.016543 | 0.016543 | 0.016543 | 0.0 | 0.72 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.02 Other | | 0.04903 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 428889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428889 -13.437229 -13.437229 -2.5645493 0.90962093 -0.77526993 -7.827999 -13.437229 0 428900 -13.437255 -13.437255 1.5413503 0.8214436 1.1904106 2.6121968 -13.437255 0 429000 -13.437261 -13.437261 -0.23183777 -0.14744571 -0.27170633 -0.27636128 -13.437261 0 429100 -13.437261 -13.437261 -0.030997773 -0.073745609 -0.014876107 -0.0043716016 -13.437261 0 429200 -13.437261 -13.437261 -0.027117276 0.0086929051 -0.06003857 -0.030006163 -13.437261 0 429300 -13.437262 -13.437262 -0.020069999 -0.030224481 -0.018472101 -0.011513414 -13.437262 0 429388 -13.437262 -13.437262 2.9475304e-05 -6.1622834e-05 -2.6800337e-05 0.00017684908 -13.437262 0 Loop time of 3.28068 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4372286998 -13.4372615103 -13.4372615103 Force two-norm initial, final = 0.0261915 9.23997e-07 Force max component initial, final = 0.0254487 5.74935e-07 Final line search alpha, max atom move = 0.5 2.87467e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1769 | 3.1769 | 3.1769 | 0.0 | 96.84 Neigh | 0.0084569 | 0.0084569 | 0.0084569 | 0.0 | 0.26 Comm | 0.024057 | 0.024057 | 0.024057 | 0.0 | 0.73 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.00 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.02 Other | | 0.07063 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 429388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429388 -13.439797 -13.439797 -4.039827 1.5727316 -1.1115901 -12.580622 -13.439797 0 429400 -13.43987 -13.43987 0.32636781 0.25795111 0.39751391 0.32363839 -13.43987 0 429500 -13.439884 -13.439884 0.37632495 0.38578526 0.6059728 0.1372168 -13.439884 0 429600 -13.439887 -13.439887 -0.006899302 -0.018746942 0.020023112 -0.021974076 -13.439887 0 429700 -13.439887 -13.439887 -0.0024128141 0.0011180896 -0.034369522 0.026012991 -13.439887 0 429800 -13.439887 -13.439887 0.0067143872 0.01148993 0.002055727 0.0065975041 -13.439887 0 429900 -13.439887 -13.439887 -0.003988528 0.0043593562 -0.013779677 -0.0025452628 -13.439887 0 430000 -13.439887 -13.439887 -0.00020808206 0.0023685629 -0.0022733371 -0.00071947198 -13.439887 0 430017 -13.439887 -13.439887 -0.00036679986 0.0018828958 -0.0028891367 -9.4158663e-05 -13.439887 0 Loop time of 3.9932 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4397965305 -13.4398869408 -13.4398869408 Force two-norm initial, final = 0.0421375 1.14797e-05 Force max component initial, final = 0.0408952 9.39011e-06 Final line search alpha, max atom move = 1 9.39011e-06 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8722 | 3.8722 | 3.8722 | 0.0 | 96.97 Neigh | 0.0067325 | 0.0067325 | 0.0067325 | 0.0 | 0.17 Comm | 0.028685 | 0.028685 | 0.028685 | 0.0 | 0.72 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.02 Other | | 0.08476 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 430017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430017 -13.443408 -13.443408 -5.6989621 2.1497109 -1.6938146 -17.552783 -13.443408 0 430100 -13.443582 -13.443582 -0.0064869736 0.028815115 0.039973514 -0.08824955 -13.443582 0 430200 -13.443585 -13.443585 -0.0043006786 -0.016761225 0.0030415633 0.00081762637 -13.443585 0 430300 -13.443585 -13.443585 0.0019705443 0.0035023043 0.0022218216 0.00018750711 -13.443585 0 430400 -13.443585 -13.443585 9.1911359e-06 -0.000124387 -4.8598109e-05 0.00020055852 -13.443585 0 430462 -13.443585 -13.443585 -0.00018040712 -0.0004461219 -0.00030006363 0.00020496415 -13.443585 0 Loop time of 2.82589 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 = -13.4434084652 -13.4435846578 -13.4435846578 Force two-norm initial, final = 0.0587921 1.88444e-06 Force max component initial, final = 0.0570482 1.44955e-06 Final line search alpha, max atom move = 1 1.44955e-06 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7281 | 2.7281 | 2.7281 | 0.0 | 96.54 Neigh | 0.016093 | 0.016093 | 0.016093 | 0.0 | 0.57 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 0.75 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.02 Other | | 0.05989 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 430462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430462 -13.448052 -13.448052 -7.1579444 2.6086569 -2.0939973 -21.988493 -13.448052 0 430500 -13.448323 -13.448323 1.309568 3.43122 0.72712659 -0.22964261 -13.448323 0 430600 -13.448337 -13.448337 0.18091777 0.4251859 0.27759953 -0.16003211 -13.448337 0 430700 -13.448337 -13.448337 -0.029902609 -0.040667528 -0.032013857 -0.017026442 -13.448337 0 430800 -13.448337 -13.448337 0.02870264 0.015872416 -0.012358073 0.082593577 -13.448337 0 430900 -13.448337 -13.448337 -0.010833891 -0.017424556 -0.0023340506 -0.012743068 -13.448337 0 431000 -13.448337 -13.448337 0.0052634979 0.0060859194 0.0038182409 0.0058863334 -13.448337 0 431100 -13.448337 -13.448337 -0.0014673067 -0.0013741673 -0.0023567301 -0.00067102257 -13.448337 0 431145 -13.448337 -13.448337 -0.00055815019 -6.4189618e-05 -0.0014035455 -0.00020671548 -13.448337 0 Loop time of 4.46956 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4480522251 -13.4483368231 -13.4483368231 Force two-norm initial, final = 0.0736127 4.67202e-06 Force max component initial, final = 0.0714479 4.55935e-06 Final line search alpha, max atom move = 1 4.55935e-06 Iterations, force evaluations = 683 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3127 | 4.3127 | 4.3127 | 0.0 | 96.49 Neigh | 0.026836 | 0.026836 | 0.026836 | 0.0 | 0.60 Comm | 0.033896 | 0.033896 | 0.033896 | 0.0 | 0.76 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.02 Other | | 0.09528 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431145 -13.453687 -13.453687 -8.6451095 2.8398608 -2.735604 -26.039585 -13.453687 0 431200 -13.454075 -13.454075 -1.9161199 -0.07171345 -1.0974523 -4.5791939 -13.454075 0 431300 -13.45409 -13.45409 -0.10113636 -0.13689085 -0.22783812 0.06131988 -13.45409 0 431400 -13.454091 -13.454091 0.015673828 0.055509903 0.042665717 -0.051154134 -13.454091 0 431500 -13.454091 -13.454091 -0.019720458 -0.017944806 -0.022121385 -0.019095185 -13.454091 0 431600 -13.454091 -13.454091 0.0025264225 0.011020837 0.00078435255 -0.0042259215 -13.454091 0 431700 -13.454091 -13.454091 0.0013254731 -0.0010082001 0.00026876768 0.0047158518 -13.454091 0 431800 -13.454091 -13.454091 0.0012869233 0.0020857604 0.0028034232 -0.0010284138 -13.454091 0 431900 -13.454091 -13.454091 0.00011792174 -0.0020992961 0.0057323163 -0.003279255 -13.454091 0 432000 -13.454091 -13.454091 9.6603807e-05 -0.00033139041 0.00053788895 8.331288e-05 -13.454091 0 432100 -13.454091 -13.454091 1.7490775e-06 -1.7489564e-05 2.3712239e-05 -9.7544239e-07 -13.454091 0 432200 -13.454091 -13.454091 -1.3438463e-07 1.8689849e-05 -3.3710639e-05 1.4617636e-05 -13.454091 0 432202 -13.454091 -13.454091 -7.4386809e-08 -1.0394736e-07 -2.1547926e-08 -9.7665138e-08 -13.454091 0 Loop time of 6.80851 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4536870639 -13.4540914064 -13.4540914064 Force two-norm initial, final = 0.0871554 1.50172e-08 Force max component initial, final = 0.0845859 3.10812e-09 Final line search alpha, max atom move = 0.5 1.55406e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5836 | 6.5836 | 6.5836 | 0.0 | 96.70 Neigh | 0.025652 | 0.025652 | 0.025652 | 0.0 | 0.38 Comm | 0.050566 | 0.050566 | 0.050566 | 0.0 | 0.74 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.02 Other | | 0.1473 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 432202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432202 -13.460166 -13.460166 -9.6401328 3.2348606 -3.1076239 -29.047635 -13.460166 0 432300 -13.460677 -13.460677 0.056860601 -0.0879023 -0.037904041 0.29638814 -13.460677 0 432400 -13.460679 -13.460679 -0.095914711 -0.0038442767 -0.13223133 -0.15166853 -13.460679 0 432500 -13.46068 -13.46068 -0.18291012 -0.33089018 -0.16658576 -0.051254407 -13.46068 0 432600 -13.460681 -13.460681 0.073711901 0.32764426 -0.11573643 0.0092278785 -13.460681 0 432700 -13.460681 -13.460681 -0.018129426 -0.059806096 -0.025975182 0.031392999 -13.460681 0 432800 -13.460681 -13.460681 0.0062145524 0.026184002 -0.0014043147 -0.0061360297 -13.460681 0 432900 -13.460681 -13.460681 0.015120894 -0.0016327029 0.019096403 0.027898982 -13.460681 0 433000 -13.460681 -13.460681 0.0086474793 0.0075610099 0.0030697754 0.015311653 -13.460681 0 433100 -13.460681 -13.460681 4.2067685e-06 9.2511994e-06 1.3439852e-05 -1.0070746e-05 -13.460681 0 433200 -13.460681 -13.460681 -8.3142185e-06 -8.9467359e-06 -8.7449607e-06 -7.2509588e-06 -13.460681 0 433259 -13.460681 -13.460681 -1.9405493e-09 -3.9214036e-08 3.2309066e-08 1.0833215e-09 -13.460681 0 Loop time of 6.91774 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4601661371 -13.4606812913 -13.4606812913 Force two-norm initial, final = 0.0972706 2.41365e-09 Force max component initial, final = 0.0943241 6.36117e-10 Final line search alpha, max atom move = 0.5 3.18059e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6946 | 6.6946 | 6.6946 | 0.0 | 96.77 Neigh | 0.021253 | 0.021253 | 0.021253 | 0.0 | 0.31 Comm | 0.050756 | 0.050756 | 0.050756 | 0.0 | 0.73 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.02 Other | | 0.1497 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 433259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433259 -13.467201 -13.467201 -10.232682 3.3701756 -3.4329141 -30.635306 -13.467201 0 433300 -13.46775 -13.46775 2.3519211 -1.6517828 3.500217 5.207329 -13.46775 0 433400 -13.467783 -13.467783 0.16879587 -0.50594703 0.047216935 0.96511771 -13.467783 0 433500 -13.467785 -13.467785 -0.16916941 -0.30398202 -0.11754918 -0.085977024 -13.467785 0 433600 -13.467786 -13.467786 0.096205396 0.005264829 0.20026142 0.08308994 -13.467786 0 433700 -13.467786 -13.467786 0.050112267 0.073406465 0.019263588 0.057666749 -13.467786 0 433800 -13.467786 -13.467786 -0.0095615865 -0.067409738 -0.013620514 0.052345492 -13.467786 0 433900 -13.467786 -13.467786 -0.030482113 -0.015189671 -0.045798691 -0.030457976 -13.467786 0 434000 -13.467786 -13.467786 -0.0069827818 -0.014925613 -0.0025837185 -0.003439014 -13.467786 0 434100 -13.467786 -13.467786 -0.0018402382 0.00058296486 -0.0056247176 -0.00047896184 -13.467786 0 434200 -13.467786 -13.467786 -0.00019227414 -0.00032629356 -2.2717005e-06 -0.00024825715 -13.467786 0 434300 -13.467786 -13.467786 -3.0240753e-05 3.9719339e-05 -6.3305192e-05 -6.7136406e-05 -13.467786 0 434316 -13.467786 -13.467786 2.2826307e-09 5.0491887e-07 -1.7034284e-07 -3.2772814e-07 -13.467786 0 Loop time of 6.81872 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4672007222 -13.4677861388 -13.4677861388 Force two-norm initial, final = 0.102629 1.77412e-08 Force max component initial, final = 0.0994412 4.07479e-09 Final line search alpha, max atom move = 0.5 2.0374e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5841 | 6.5841 | 6.5841 | 0.0 | 96.56 Neigh | 0.036109 | 0.036109 | 0.036109 | 0.0 | 0.53 Comm | 0.050961 | 0.050961 | 0.050961 | 0.0 | 0.75 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.02 Other | | 0.1462 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 40 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 : 434316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434316 -13.474269 -13.474269 -10.053377 3.3659222 -3.6144683 -29.911586 -13.474269 0 434400 -13.474832 -13.474832 0.20508201 -0.30193674 0.82315936 0.094023419 -13.474832 0 434500 -13.474838 -13.474838 0.0093747524 0.014328525 0.010252008 0.0035437233 -13.474838 0 434600 -13.474838 -13.474838 -0.009321349 -0.016073044 -0.0091497598 -0.0027412435 -13.474838 0 434700 -13.474838 -13.474838 -0.00012873247 -0.00012931815 -8.7959934e-05 -0.00016891933 -13.474838 0 434705 -13.474838 -13.474838 1.0250723e-05 1.6281419e-05 8.2201035e-06 6.2506462e-06 -13.474838 0 Loop time of 2.59842 on 1 procs for 389 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.474269339 -13.4748375549 -13.4748375549 Force two-norm initial, final = 0.10033 1.1949e-07 Force max component initial, final = 0.0970527 5.27995e-08 Final line search alpha, max atom move = 0.5 2.63997e-08 Iterations, force evaluations = 389 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4699 | 2.4699 | 2.4699 | 0.0 | 95.06 Neigh | 0.050274 | 0.050274 | 0.050274 | 0.0 | 1.93 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.84 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.02 Other | | 0.05594 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434705 -13.480506 -13.480506 -8.5780925 3.2071921 -3.3847765 -25.556693 -13.480506 0 434800 -13.480916 -13.480916 -0.17828896 -0.50512277 -0.089067731 0.059323624 -13.480916 0 434900 -13.480924 -13.480924 0.010494211 0.010872173 0.012371064 0.0082393954 -13.480924 0 435000 -13.480924 -13.480924 -0.010408138 -0.0053634381 -0.0062607223 -0.019600254 -13.480924 0 435100 -13.480924 -13.480924 -0.027698698 -0.038805444 -0.024183287 -0.020107361 -13.480924 0 435200 -13.480924 -13.480924 0.00098938505 0.0018956366 0.0027184279 -0.0016459093 -13.480924 0 435300 -13.480924 -13.480924 0.00023641557 7.5728207e-05 -0.0012489127 0.0018824312 -13.480924 0 435396 -13.480924 -13.480924 -0.00078956422 -0.00089037545 -0.0005200342 -0.000958283 -13.480924 0 Loop time of 4.50014 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 = -13.4805059734 -13.4809240897 -13.4809240897 Force two-norm initial, final = 0.0859865 4.5993e-06 Force max component initial, final = 0.0828905 3.10832e-06 Final line search alpha, max atom move = 1 3.10832e-06 Iterations, force evaluations = 691 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3356 | 4.3356 | 4.3356 | 0.0 | 96.34 Neigh | 0.032708 | 0.032708 | 0.032708 | 0.0 | 0.73 Comm | 0.034444 | 0.034444 | 0.034444 | 0.0 | 0.77 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.02 Other | | 0.09648 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 435396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435396 -13.484706 -13.484706 -5.8348625 2.4583 -2.9605468 -17.002341 -13.484706 0 435400 -13.484767 -13.484767 -3.5830715 -0.89151161 13.529892 -23.387595 -13.484767 0 435500 -13.484884 -13.484884 0.11036395 -0.36580993 0.23751359 0.45938819 -13.484884 0 435600 -13.484886 -13.484886 0.17862789 0.21356918 0.17956589 0.1427486 -13.484886 0 435700 -13.484887 -13.484887 0.017740931 0.2303151 -0.027240024 -0.14985228 -13.484887 0 435800 -13.484888 -13.484888 -0.055906295 0.088326708 -0.09413765 -0.16190794 -13.484888 0 435900 -13.484888 -13.484888 -0.013780683 -0.046980429 0.02071108 -0.015072699 -13.484888 0 436000 -13.484888 -13.484888 -0.0077092126 -0.0054455891 0.0013239772 -0.019006026 -13.484888 0 436100 -13.484888 -13.484888 -0.00037306621 -0.0080352293 -0.00025720576 0.0071732365 -13.484888 0 436200 -13.484888 -13.484888 -0.00075669982 -0.0012354118 -4.4201283e-05 -0.00099048636 -13.484888 0 436300 -13.484888 -13.484888 3.0782912e-07 -7.6605078e-07 6.185945e-06 -4.4964069e-06 -13.484888 0 436400 -13.484888 -13.484888 2.4603854e-08 -7.8878979e-10 3.0579327e-08 4.4021025e-08 -13.484888 0 436500 -13.484888 -13.484888 -4.5424822e-09 -2.612246e-08 -1.7185167e-08 2.9680181e-08 -13.484888 0 436600 -13.484888 -13.484888 1.3056771e-09 1.2732528e-09 -3.2932168e-10 2.9731001e-09 -13.484888 0 436619 -13.484888 -13.484888 6.3709686e-10 3.3521835e-10 4.3846462e-11 1.5322258e-09 -13.484888 0 Loop time of 7.95858 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 = -13.4847055598 -13.4848883792 -13.4848883792 Force two-norm initial, final = 0.0576689 5.11624e-12 Force max component initial, final = 0.055128 4.96831e-12 Final line search alpha, max atom move = 1 4.96831e-12 Iterations, force evaluations = 1223 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7098 | 7.7098 | 7.7098 | 0.0 | 96.87 Neigh | 0.020637 | 0.020637 | 0.020637 | 0.0 | 0.26 Comm | 0.057163 | 0.057163 | 0.057163 | 0.0 | 0.72 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.02 Other | | 0.1693 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436619 -13.485693 -13.485693 -1.2562507 1.7753021 -1.8635039 -3.6805503 -13.485693 0 436700 -13.485702 -13.485702 0.0081616078 0.013943364 0.0062890126 0.0042524468 -13.485702 0 436800 -13.485702 -13.485702 0.0046545003 -0.0013273193 0.0069113921 0.0083794281 -13.485702 0 436900 -13.485702 -13.485702 4.3571212e-06 1.5553144e-06 3.6811256e-06 7.8349235e-06 -13.485702 0 436989 -13.485702 -13.485702 9.1475221e-09 1.6579157e-08 9.818493e-08 -8.7321521e-08 -13.485702 0 Loop time of 2.40424 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4856932157 -13.4857017895 -13.4857017895 Force two-norm initial, final = 0.0147729 1.0853e-09 Force max component initial, final = 0.0119313 3.18287e-10 Final line search alpha, max atom move = 0.5 1.59144e-10 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3291 | 2.3291 | 2.3291 | 0.0 | 96.87 Neigh | 0.006211 | 0.006211 | 0.006211 | 0.0 | 0.26 Comm | 0.017244 | 0.017244 | 0.017244 | 0.0 | 0.72 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.02 Other | | 0.05127 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 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 : 436989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436989 -13.482931 -13.482931 4.2801906 0.94851518 -0.24522406 12.137281 -13.482931 0 437000 -13.482998 -13.482998 -0.27072409 -0.4814686 -0.40050443 0.069800768 -13.482998 0 437100 -13.483016 -13.483016 0.0028197818 -0.0049421625 0.034727881 -0.021326373 -13.483016 0 437200 -13.483016 -13.483016 0.0012323257 0.00152502 -0.011891784 0.014063741 -13.483016 0 437300 -13.483016 -13.483016 -8.4829315e-06 -4.7697906e-05 2.9345226e-05 -7.0961139e-06 -13.483016 0 437344 -13.483016 -13.483016 -5.2754903e-08 2.994015e-05 3.5174292e-05 -6.5272707e-05 -13.483016 0 Loop time of 2.35537 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4829310494 -13.4830157972 -13.4830157972 Force two-norm initial, final = 0.0403158 2.90153e-07 Force max component initial, final = 0.0393438 2.11579e-07 Final line search alpha, max atom move = 0.5 1.05789e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2758 | 2.2758 | 2.2758 | 0.0 | 96.62 Neigh | 0.011431 | 0.011431 | 0.011431 | 0.0 | 0.49 Comm | 0.01723 | 0.01723 | 0.01723 | 0.0 | 0.73 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.02 Other | | 0.0504 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437344 -13.477032 -13.477032 9.1138356 -0.24659685 1.099575 26.488529 -13.477032 0 437400 -13.477393 -13.477393 0.71986395 2.812021 -1.0389744 0.38654525 -13.477393 0 437500 -13.477412 -13.477412 0.03601254 -0.016958148 0.15395532 -0.02895955 -13.477412 0 437600 -13.477413 -13.477413 0.22310838 0.011045532 0.48865301 0.1696266 -13.477413 0 437700 -13.477414 -13.477414 0.0181346 0.017877675 0.012981411 0.023544714 -13.477414 0 437800 -13.477414 -13.477414 0.012303765 0.015113659 0.015478071 0.006319564 -13.477414 0 437900 -13.477414 -13.477414 0.010677224 0.014751529 0.026103343 -0.0088231997 -13.477414 0 438000 -13.477414 -13.477414 -1.1063359e-05 0.00098680524 0.0028180967 -0.003838092 -13.477414 0 438045 -13.477414 -13.477414 0.00025990928 0.00063537333 0.00061732937 -0.00047297487 -13.477414 0 Loop time of 4.5489 on 1 procs for 701 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4770322483 -13.4774138996 -13.4774138996 Force two-norm initial, final = 0.0877981 3.27585e-06 Force max component initial, final = 0.0858765 2.0607e-06 Final line search alpha, max atom move = 1 2.0607e-06 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3955 | 4.3955 | 4.3955 | 0.0 | 96.63 Neigh | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.46 Comm | 0.034057 | 0.034057 | 0.034057 | 0.0 | 0.75 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.02 Other | | 0.09763 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 438045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438045 -13.469336 -13.469336 12.531416 -1.2401883 2.2863888 36.548047 -13.469336 0 438100 -13.469991 -13.469991 -0.97011055 -1.6752255 -2.3076002 1.0724941 -13.469991 0 438200 -13.470025 -13.470025 -0.29408364 -0.31458846 -0.63290899 0.065246532 -13.470025 0 438300 -13.470025 -13.470025 0.0070536588 0.010837387 -0.054995559 0.065319148 -13.470025 0 438400 -13.470025 -13.470025 0.0059470782 0.0060433768 0.005923494 0.0058743637 -13.470025 0 438500 -13.470025 -13.470025 0.0022165261 -0.015025455 -0.0012257892 0.022900823 -13.470025 0 438600 -13.470025 -13.470025 0.0003773498 -0.0036819795 0.0053271083 -0.00051307933 -13.470025 0 438700 -13.470025 -13.470025 -0.0023709685 0.0039980504 0.0032945653 -0.014405521 -13.470025 0 438800 -13.470025 -13.470025 0.0015449195 0.0042344724 0.00050299552 -0.00010270932 -13.470025 0 438900 -13.470025 -13.470025 -0.00014485597 -0.00010163218 -0.00016592097 -0.00016701475 -13.470025 0 438980 -13.470025 -13.470025 -3.5426266e-05 -3.413153e-05 -3.5604099e-05 -3.654317e-05 -13.470025 0 Loop time of 5.9922 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4693358642 -13.4700251164 -13.4700251164 Force two-norm initial, final = 0.121298 2.01512e-07 Force max component initial, final = 0.118524 1.185e-07 Final line search alpha, max atom move = 1 1.185e-07 Iterations, force evaluations = 935 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7785 | 5.7785 | 5.7785 | 0.0 | 96.43 Neigh | 0.037715 | 0.037715 | 0.037715 | 0.0 | 0.63 Comm | 0.045612 | 0.045612 | 0.045612 | 0.0 | 0.76 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.02 Other | | 0.1292 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 438980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438980 -13.461147 -13.461147 13.496009 -2.656122 2.5235044 40.620645 -13.461147 0 439000 -13.461889 -13.461889 0.84868689 0.47299269 1.2318565 0.84121153 -13.461889 0 439100 -13.46198 -13.46198 0.014743894 -0.13682127 -0.060396466 0.24144942 -13.46198 0 439200 -13.461981 -13.461981 0.08007736 0.16023919 -0.011359845 0.091352732 -13.461981 0 439300 -13.461981 -13.461981 -0.066979619 0.0071285908 -0.13430202 -0.073765426 -13.461981 0 439400 -13.461981 -13.461981 -0.00025263095 -0.00082884102 -0.00061679709 0.00068774526 -13.461981 0 439500 -13.461981 -13.461981 -0.00018226533 -0.00025909272 -0.00068144343 0.00039374017 -13.461981 0 439583 -13.461981 -13.461981 -8.4427688e-07 -6.8833297e-06 -3.8347963e-06 8.1852954e-06 -13.461981 0 Loop time of 3.89212 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4611470532 -13.4619814387 -13.4619814387 Force two-norm initial, final = 0.135049 7.36802e-08 Force max component initial, final = 0.131784 2.65534e-08 Final line search alpha, max atom move = 1 2.65534e-08 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.75 | 3.75 | 3.75 | 0.0 | 96.35 Neigh | 0.028177 | 0.028177 | 0.028177 | 0.0 | 0.72 Comm | 0.029739 | 0.029739 | 0.029739 | 0.0 | 0.76 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.02 Other | | 0.0834 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 439583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439583 -13.453279 -13.453279 13.762188 -2.7351793 2.6962693 41.325475 -13.453279 0 439600 -13.454011 -13.454011 3.3119814 12.644224 2.6400049 -5.3482849 -13.454011 0 439700 -13.454109 -13.454109 -0.044248072 -0.080358798 -0.042151261 -0.010234157 -13.454109 0 439800 -13.454111 -13.454111 0.021524617 0.046730379 0.059056889 -0.041213418 -13.454111 0 439900 -13.454111 -13.454111 0.026651169 0.0095612981 0.045114032 0.025278177 -13.454111 0 440000 -13.454111 -13.454111 0.0022598886 0.0032757077 0.001422572 0.0020813862 -13.454111 0 440100 -13.454111 -13.454111 0.0001005612 0.00016702046 -6.5160804e-05 0.00019982395 -13.454111 0 440200 -13.454111 -13.454111 6.1375424e-07 3.3811048e-06 -1.9054418e-05 1.7514576e-05 -13.454111 0 440244 -13.454111 -13.454111 7.7890544e-06 1.5518953e-06 -1.0181697e-06 2.2833438e-05 -13.454111 0 Loop time of 4.20474 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 = -13.4532788703 -13.4541106952 -13.4541106952 Force two-norm initial, final = 0.137346 8.73907e-08 Force max component initial, final = 0.13413 7.41071e-08 Final line search alpha, max atom move = 1 7.41071e-08 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0463 | 4.0463 | 4.0463 | 0.0 | 96.23 Neigh | 0.03489 | 0.03489 | 0.03489 | 0.0 | 0.83 Comm | 0.032538 | 0.032538 | 0.032538 | 0.0 | 0.77 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.02 Other | | 0.09016 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 440244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440244 -13.446199 -13.446199 12.332965 -3.3150044 2.3508707 37.963029 -13.446199 0 440300 -13.446891 -13.446891 -2.3679249 3.834476 -6.4130969 -4.5251537 -13.446891 0 440400 -13.446906 -13.446906 -0.33337469 -0.48165359 -0.11644473 -0.40202575 -13.446906 0 440500 -13.446907 -13.446907 -0.11397665 0.065759763 -0.34560308 -0.062086635 -13.446907 0 440600 -13.446909 -13.446909 -0.073596144 -0.045265067 0.10119278 -0.27671614 -13.446909 0 440700 -13.44691 -13.44691 0.0050346024 0.0088956553 0.0033146743 0.0028934774 -13.44691 0 440800 -13.44691 -13.44691 0.002687557 -0.0009844996 0.0091126589 -6.5488217e-05 -13.44691 0 440900 -13.44691 -13.44691 4.234305e-07 0.00064362356 -0.00042580338 -0.00021654988 -13.44691 0 441000 -13.44691 -13.44691 1.8647757e-06 2.0931423e-05 -1.4368452e-05 -9.6864472e-07 -13.44691 0 441029 -13.44691 -13.44691 4.0752763e-07 1.2183467e-06 5.0213283e-07 -4.9789666e-07 -13.44691 0 Loop time of 5.0983 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4461992178 -13.446909582 -13.446909582 Force two-norm initial, final = 0.126392 6.38691e-09 Force max component initial, final = 0.123274 3.95832e-09 Final line search alpha, max atom move = 0.5 1.97916e-09 Iterations, force evaluations = 785 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9227 | 4.9227 | 4.9227 | 0.0 | 96.56 Neigh | 0.026569 | 0.026569 | 0.026569 | 0.0 | 0.52 Comm | 0.038294 | 0.038294 | 0.038294 | 0.0 | 0.75 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.02 Other | | 0.1097 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 441029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441029 -13.440089 -13.440089 10.821472 -3.1632228 2.1302009 33.497437 -13.440089 0 441100 -13.440628 -13.440628 0.14215995 2.291369 -0.33781828 -1.5270709 -13.440628 0 441200 -13.440638 -13.440638 0.069823177 0.26233115 -0.10344955 0.05058793 -13.440638 0 441300 -13.440638 -13.440638 0.074624898 0.17544725 0.054561312 -0.0061338687 -13.440638 0 441400 -13.440639 -13.440639 0.012820732 -0.028487476 0.0095128923 0.05743678 -13.440639 0 441500 -13.440639 -13.440639 0.0074199104 0.0073335044 -0.0049433659 0.019869593 -13.440639 0 441600 -13.440639 -13.440639 0.0020550582 0.0089766193 0.0030738483 -0.0058852929 -13.440639 0 441700 -13.440639 -13.440639 -0.0022056251 -0.0024961993 -0.0030483228 -0.0010723532 -13.440639 0 441800 -13.440639 -13.440639 0.00012191643 0.00072530098 0.00041630217 -0.00077585386 -13.440639 0 441900 -13.440639 -13.440639 0.00021104043 1.2248273e-05 0.00031623578 0.00030463724 -13.440639 0 442000 -13.440639 -13.440639 4.9841759e-06 -2.0425247e-05 -8.5264334e-06 4.3904208e-05 -13.440639 0 442087 -13.440639 -13.440639 -8.7860925e-08 -1.6114936e-08 -1.8428669e-07 -6.3181146e-08 -13.440639 0 Loop time of 6.81928 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.440088631 -13.4406391475 -13.4406391475 Force two-norm initial, final = 0.111602 2.24377e-08 Force max component initial, final = 0.108822 4.25482e-09 Final line search alpha, max atom move = 0.5 2.12741e-09 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5985 | 6.5985 | 6.5985 | 0.0 | 96.76 Neigh | 0.024012 | 0.024012 | 0.024012 | 0.0 | 0.35 Comm | 0.049723 | 0.049723 | 0.049723 | 0.0 | 0.73 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.02 Other | | 0.1457 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 442087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442087 -13.435006 -13.435006 8.9904684 -2.8708338 1.7707531 28.071486 -13.435006 0 442100 -13.43532 -13.43532 -0.036668184 0.30576127 0.47607752 -0.89184334 -13.43532 0 442200 -13.435396 -13.435396 0.071223297 0.083760486 0.17557101 -0.045661603 -13.435396 0 442300 -13.435397 -13.435397 0.012260234 0.043072558 0.0088314354 -0.015123291 -13.435397 0 442400 -13.435397 -13.435397 0.0038351241 0.013688012 0.005077904 -0.0072605432 -13.435397 0 442500 -13.435397 -13.435397 0.00062176343 0.00020255837 0.0003614594 0.0013012725 -13.435397 0 442600 -13.435397 -13.435397 6.634533e-05 0.00020476967 2.3841731e-06 -8.1178493e-06 -13.435397 0 442700 -13.435397 -13.435397 7.3254305e-08 2.7480931e-08 1.3763248e-07 5.4649506e-08 -13.435397 0 442794 -13.435397 -13.435397 -8.5580928e-09 -8.5902786e-09 -8.5686346e-09 -8.5153653e-09 -13.435397 0 Loop time of 4.6185 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4350056498 -13.4353966944 -13.4353966944 Force two-norm initial, final = 0.0936044 5.54593e-11 Force max component initial, final = 0.0912303 2.79286e-11 Final line search alpha, max atom move = 0.5 1.39643e-11 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4618 | 4.4618 | 4.4618 | 0.0 | 96.61 Neigh | 0.023433 | 0.023433 | 0.023433 | 0.0 | 0.51 Comm | 0.034143 | 0.034143 | 0.034143 | 0.0 | 0.74 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.02 Other | | 0.09826 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442794 -13.430968 -13.430968 7.2258514 -2.299393 1.4131112 22.563836 -13.430968 0 442800 -13.431135 -13.431135 -4.9167034 -7.8040794 -7.1907746 0.24474387 -13.431135 0 442900 -13.431216 -13.431216 -0.057870414 -0.57022459 0.0492966 0.34731675 -13.431216 0 443000 -13.431219 -13.431219 0.2422548 0.2529742 0.15065641 0.32313378 -13.431219 0 443100 -13.43122 -13.43122 -0.089438726 -0.15355544 0.083141079 -0.19790181 -13.43122 0 443200 -13.431221 -13.431221 -0.097316003 -0.144103 -0.23938292 0.091537904 -13.431221 0 443300 -13.431221 -13.431221 0.0077667249 0.06639274 0.018632513 -0.061725079 -13.431221 0 443400 -13.431221 -13.431221 -0.0026069394 -0.0053463358 8.276989e-05 -0.0025572523 -13.431221 0 443500 -13.431221 -13.431221 0.000159343 0.00015815878 0.00016311 0.00015676023 -13.431221 0 443600 -13.431221 -13.431221 -7.671365e-06 3.5117431e-05 2.8486618e-05 -8.6618144e-05 -13.431221 0 443646 -13.431221 -13.431221 1.8264046e-06 7.9447813e-07 -1.1990046e-08 4.6967256e-06 -13.431221 0 Loop time of 5.6287 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4309677685 -13.4312210614 -13.4312210614 Force two-norm initial, final = 0.0752237 2.32436e-08 Force max component initial, final = 0.0733557 1.52691e-08 Final line search alpha, max atom move = 0.5 7.63456e-09 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4522 | 5.4522 | 5.4522 | 0.0 | 96.86 Neigh | 0.014469 | 0.014469 | 0.014469 | 0.0 | 0.26 Comm | 0.040865 | 0.040865 | 0.040865 | 0.0 | 0.73 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.02 Other | | 0.12 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 443646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443646 -13.427957 -13.427957 5.471713 -1.686643 1.116452 16.98533 -13.427957 0 443700 -13.428097 -13.428097 0.4286103 0.67926993 0.33582965 0.27073133 -13.428097 0 443800 -13.428101 -13.428101 -0.030297036 0.0021136552 -0.075224524 -0.017780239 -13.428101 0 443900 -13.428101 -13.428101 -0.0018550866 -0.0017782863 0.0064794572 -0.010266431 -13.428101 0 444000 -13.428101 -13.428101 -2.0872784e-08 4.5262204e-06 -3.303778e-06 -1.2850608e-06 -13.428101 0 444100 -13.428101 -13.428101 8.8363102e-05 0.00013894011 0.00017446748 -4.8318285e-05 -13.428101 0 444200 -13.428101 -13.428101 0.00015432507 0.00015108052 0.00015042022 0.00016147448 -13.428101 0 444300 -13.428101 -13.428101 2.7820875e-05 7.9094257e-06 -1.7139171e-06 7.7267116e-05 -13.428101 0 444357 -13.428101 -13.428101 1.0840508e-06 3.5160232e-06 -4.9785188e-06 4.7146479e-06 -13.428101 0 Loop time of 4.75604 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.42795744 -13.4281010957 -13.4281010957 Force two-norm initial, final = 0.0566084 6.21106e-08 Force max component initial, final = 0.0552352 1.6193e-08 Final line search alpha, max atom move = 0.5 8.09648e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5988 | 4.5988 | 4.5988 | 0.0 | 96.69 Neigh | 0.017671 | 0.017671 | 0.017671 | 0.0 | 0.37 Comm | 0.035313 | 0.035313 | 0.035313 | 0.0 | 0.74 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.02 Other | | 0.1033 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 444357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444357 -13.425962 -13.425962 3.5093078 -1.244382 0.62925801 11.143047 -13.425962 0 444400 -13.426024 -13.426024 0.88799158 1.3182492 0.35857605 0.98714949 -13.426024 0 444500 -13.426026 -13.426026 0.027932864 0.036487289 0.077001749 -0.029690446 -13.426026 0 444600 -13.426026 -13.426026 -0.0072545126 -0.047334925 -0.007074952 0.032646339 -13.426026 0 444700 -13.426026 -13.426026 -0.019269669 -0.013218846 -0.023066681 -0.021523481 -13.426026 0 444800 -13.426026 -13.426026 0.00011996203 -0.00098938209 0.001104625 0.00024464322 -13.426026 0 444900 -13.426026 -13.426026 -5.5298657e-05 -0.00041460601 0.00045977991 -0.00021106986 -13.426026 0 445000 -13.426026 -13.426026 0.00015671145 0.00010361418 0.00034006116 2.6459018e-05 -13.426026 0 445068 -13.426026 -13.426026 -3.7342665e-09 -8.8473407e-07 1.7042482e-06 -8.3071698e-07 -13.426026 0 Loop time of 4.52875 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4259623774 -13.4260258866 -13.4260258866 Force two-norm initial, final = 0.0371757 9.65139e-09 Force max component initial, final = 0.0362443 5.54402e-09 Final line search alpha, max atom move = 0.5 2.77201e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3894 | 4.3894 | 4.3894 | 0.0 | 96.92 Neigh | 0.007288 | 0.007288 | 0.007288 | 0.0 | 0.16 Comm | 0.033413 | 0.033413 | 0.033413 | 0.0 | 0.74 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.02 Other | | 0.09778 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 445068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445068 -13.424964 -13.424964 1.8458108 -0.54020798 0.42594797 5.6516924 -13.424964 0 445100 -13.424979 -13.424979 0.0035268127 0.03575955 0.0041408503 -0.029319962 -13.424979 0 445200 -13.42498 -13.42498 0.014454008 0.037306017 0.00083386064 0.0052221466 -13.42498 0 445300 -13.42498 -13.42498 -3.9264398e-05 -0.00014373805 -5.3271382e-05 7.9216237e-05 -13.42498 0 445400 -13.42498 -13.42498 9.8520608e-06 6.0420541e-05 -2.779706e-05 -3.0672984e-06 -13.42498 0 445424 -13.42498 -13.42498 4.0400226e-08 1.9737119e-09 1.1803802e-07 1.1889469e-09 -13.42498 0 Loop time of 2.30737 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4249639806 -13.4249804668 -13.4249804668 Force two-norm initial, final = 0.0188445 8.16665e-09 Force max component initial, final = 0.0183855 1.42715e-09 Final line search alpha, max atom move = 0.5 7.13577e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2348 | 2.2348 | 2.2348 | 0.0 | 96.85 Neigh | 0.0050602 | 0.0050602 | 0.0050602 | 0.0 | 0.22 Comm | 0.016984 | 0.016984 | 0.016984 | 0.0 | 0.74 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.02 Other | | 0.05005 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 445424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445424 -13.42495 -13.42495 0.13122853 0.13143153 0.013029904 0.24922416 -13.42495 0 445464 -13.42495 -13.42495 0.0024226345 0.0019841558 0.0023526909 0.0029310569 -13.42495 0 Loop time of 0.283092 on 1 procs for 40 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 = -13.424949981 -13.4249500096 -13.4249500096 Force two-norm initial, final = 0.000927724 1.59332e-05 Force max component initial, final = 0.000810811 9.53575e-06 Final line search alpha, max atom move = 1 9.53575e-06 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27493 | 0.27493 | 0.27493 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002003 | 0.002003 | 0.002003 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Other | | 0.006109 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445464 -13.425918 -13.425918 -1.7097433 0.42647044 -0.34394628 -5.2117542 -13.425918 0 445500 -13.425931 -13.425931 -0.22172471 -0.59639303 -0.10674152 0.037960431 -13.425931 0 445600 -13.425932 -13.425932 -0.0019123338 -0.0016165412 -0.0008158612 -0.0033045992 -13.425932 0 445700 -13.425932 -13.425932 -0.0028909571 -0.003562455 -0.0032108911 -0.0018995252 -13.425932 0 445800 -13.425932 -13.425932 0.00046642781 -0.0010709757 0.00064370012 0.001826559 -13.425932 0 445900 -13.425932 -13.425932 0.00032081535 0.00070601377 -0.00041313751 0.0006695698 -13.425932 0 446000 -13.425932 -13.425932 1.8270726e-05 8.9634023e-05 0.00012491674 -0.00015973859 -13.425932 0 446100 -13.425932 -13.425932 -4.531394e-06 -6.3330885e-06 -2.60445e-06 -4.6566434e-06 -13.425932 0 446170 -13.425932 -13.425932 -3.3268898e-09 -5.3388853e-09 5.8474512e-09 -1.0489235e-08 -13.425932 0 Loop time of 4.58797 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4259182168 -13.4259322637 -13.4259322637 Force two-norm initial, final = 0.0173338 1.46471e-09 Force max component initial, final = 0.0169557 3.00118e-10 Final line search alpha, max atom move = 0.5 1.50059e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4534 | 4.4534 | 4.4534 | 0.0 | 97.07 Neigh | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 0.04 Comm | 0.033001 | 0.033001 | 0.033001 | 0.0 | 0.72 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.02 Other | | 0.09877 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 446170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446170 -13.427883 -13.427883 -3.2054829 1.1332697 -0.57742525 -10.172293 -13.427883 0 446200 -13.427935 -13.427935 0.40578297 0.36656125 -0.0396065 0.89039417 -13.427935 0 446300 -13.427937 -13.427937 0.067198477 0.17159433 0.27320446 -0.24320336 -13.427937 0 446400 -13.427938 -13.427938 0.11294766 0.29424805 0.15674404 -0.11214911 -13.427938 0 446500 -13.427939 -13.427939 0.1784496 0.0767061 0.18285255 0.27579016 -13.427939 0 446600 -13.427939 -13.427939 0.039386421 0.029522726 0.10164196 -0.013005421 -13.427939 0 446700 -13.42794 -13.42794 0.010687164 0.050254718 -0.0090380331 -0.0091551935 -13.42794 0 446800 -13.42794 -13.42794 0.00058167489 0.00061506706 0.00047749676 0.00065246085 -13.42794 0 446900 -13.42794 -13.42794 2.8232753e-05 7.7010343e-06 2.0571115e-05 5.6426111e-05 -13.42794 0 446973 -13.42794 -13.42794 1.6851323e-05 2.6247705e-05 4.0672822e-05 -1.6366559e-05 -13.42794 0 Loop time of 5.17011 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 = -13.4278828284 -13.4279395098 -13.4279395098 Force two-norm initial, final = 0.0339356 1.74126e-07 Force max component initial, final = 0.0330917 1.32297e-07 Final line search alpha, max atom move = 1 1.32297e-07 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0108 | 5.0108 | 5.0108 | 0.0 | 96.92 Neigh | 0.0087225 | 0.0087225 | 0.0087225 | 0.0 | 0.17 Comm | 0.038032 | 0.038032 | 0.038032 | 0.0 | 0.74 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.02 Other | | 0.1115 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446973 -13.430854 -13.430854 -4.8350985 1.5633159 -0.92560458 -15.143007 -13.430854 0 447000 -13.43097 -13.43097 -1.795768 -2.0735076 -0.80413137 -2.5096649 -13.43097 0 447100 -13.430982 -13.430982 0.2332103 0.27204578 0.30248484 0.12510028 -13.430982 0 447200 -13.430982 -13.430982 -0.050677566 -0.0069569195 -0.090250703 -0.054825075 -13.430982 0 447300 -13.430982 -13.430982 0.038022043 0.03637646 0.013704998 0.063984672 -13.430982 0 447400 -13.430982 -13.430982 0.0071333619 0.0068783497 0.013361935 0.0011598006 -13.430982 0 447500 -13.430982 -13.430982 0.0010986269 0.00098222275 0.0011638314 0.0011498264 -13.430982 0 447600 -13.430982 -13.430982 0.00088142967 0.0012457199 -0.00040526941 0.0018038385 -13.430982 0 447680 -13.430982 -13.430982 -1.2636811e-06 -3.3385329e-06 3.2616326e-06 -3.7141429e-06 -13.430982 0 Loop time of 4.48955 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4308542304 -13.4309824771 -13.4309824771 Force two-norm initial, final = 0.0504885 3.13588e-07 Force max component initial, final = 0.0492554 7.82267e-08 Final line search alpha, max atom move = 0.5 3.91134e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3477 | 4.3477 | 4.3477 | 0.0 | 96.84 Neigh | 0.012581 | 0.012581 | 0.012581 | 0.0 | 0.28 Comm | 0.032719 | 0.032719 | 0.032719 | 0.0 | 0.73 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.02 Other | | 0.09572 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 447680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447680 -13.434851 -13.434851 -6.3888384 1.9793841 -1.2242963 -19.921603 -13.434851 0 447700 -13.435049 -13.435049 0.27392191 0.75091001 -0.35431225 0.42516798 -13.435049 0 447800 -13.435074 -13.435074 -0.18237232 -0.24832898 -0.16572085 -0.13306713 -13.435074 0 447900 -13.435075 -13.435075 0.1134204 0.074972938 0.14197874 0.12330952 -13.435075 0 448000 -13.435076 -13.435076 0.0085580206 -0.035371591 0.062459635 -0.0014139822 -13.435076 0 448100 -13.435077 -13.435077 -0.003039227 0.00028911553 0.0015975027 -0.011004299 -13.435077 0 448200 -13.435077 -13.435077 0.0024433707 0.0013132189 0.0036472602 0.0023696329 -13.435077 0 448300 -13.435077 -13.435077 3.5411011e-05 -0.00010265511 3.6500468e-07 0.00020852314 -13.435077 0 448391 -13.435077 -13.435077 7.8667938e-08 5.3077798e-06 -7.5622142e-07 -4.3155545e-06 -13.435077 0 Loop time of 4.52732 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4348506209 -13.4350773721 -13.4350773721 Force two-norm initial, final = 0.0663961 3.56409e-08 Force max component initial, final = 0.0647852 1.72557e-08 Final line search alpha, max atom move = 0.5 8.62784e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3754 | 4.3754 | 4.3754 | 0.0 | 96.64 Neigh | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.48 Comm | 0.033402 | 0.033402 | 0.033402 | 0.0 | 0.74 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.02 Other | | 0.0961 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448391 -13.439887 -13.439887 -7.8143042 2.2521103 -1.4084007 -24.286622 -13.439887 0 448400 -13.440126 -13.440126 0.064421553 4.2277211 5.6073455 -9.6418019 -13.440126 0 448500 -13.44023 -13.44023 0.035399017 -0.19099392 0.14705956 0.15013141 -13.44023 0 448600 -13.440232 -13.440232 -0.011833738 0.12527655 -0.048317968 -0.11245979 -13.440232 0 448700 -13.440233 -13.440233 -0.27627459 -0.3910932 -0.22397271 -0.21375786 -13.440233 0 448800 -13.440234 -13.440234 -0.053917124 -0.05480469 -0.036643072 -0.070303611 -13.440234 0 448900 -13.440235 -13.440235 -0.064534136 -0.074705455 -0.046810683 -0.072086271 -13.440235 0 449000 -13.440235 -13.440235 -0.031673335 0.0023694472 0.0055486334 -0.10293808 -13.440235 0 449100 -13.440235 -13.440235 -0.023559554 -0.041657348 -0.0060522235 -0.022969092 -13.440235 0 449200 -13.440235 -13.440235 0.00026923933 0.00035953523 0.00015568152 0.00029250123 -13.440235 0 449267 -13.440235 -13.440235 5.8439259e-06 -1.0948636e-05 2.1283112e-05 7.197302e-06 -13.440235 0 Loop time of 5.48534 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4398871781 -13.440234897 -13.440234897 Force two-norm initial, final = 0.0808931 1.01378e-07 Force max component initial, final = 0.0789587 6.9173e-08 Final line search alpha, max atom move = 0.5 3.45865e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3 | 5.3 | 5.3 | 0.0 | 96.62 Neigh | 0.024957 | 0.024957 | 0.024957 | 0.0 | 0.45 Comm | 0.041258 | 0.041258 | 0.041258 | 0.0 | 0.75 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.02 Other | | 0.118 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449267 -13.445945 -13.445945 -9.3411382 2.3809659 -1.8331837 -28.571197 -13.445945 0 449300 -13.446394 -13.446394 -0.26176308 4.3779113 -8.1481618 2.9849612 -13.446394 0 449400 -13.446426 -13.446426 0.36210691 1.7190537 0.64256961 -1.2753026 -13.446426 0 449500 -13.446431 -13.446431 0.097419123 0.19093194 0.14416992 -0.042844482 -13.446431 0 449600 -13.446431 -13.446431 0.00019795661 0.024984473 0.030859217 -0.05524982 -13.446431 0 449700 -13.446432 -13.446432 0.0022023863 0.0062288475 0.0022690929 -0.0018907814 -13.446432 0 449800 -13.446432 -13.446432 0.0036057693 0.0013557228 0.013452178 -0.0039905931 -13.446432 0 449900 -13.446432 -13.446432 4.3626172e-05 9.5827367e-05 3.5603457e-05 -5.5230691e-07 -13.446432 0 449936 -13.446432 -13.446432 2.4360558e-05 -8.9999822e-06 0.00018850074 -0.00010641908 -13.446432 0 Loop time of 4.30547 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4459449712 -13.4464315117 -13.4464315117 Force two-norm initial, final = 0.0950971 7.54625e-07 Force max component initial, final = 0.092857 6.12418e-07 Final line search alpha, max atom move = 1 6.12418e-07 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1385 | 4.1385 | 4.1385 | 0.0 | 96.12 Neigh | 0.040257 | 0.040257 | 0.040257 | 0.0 | 0.94 Comm | 0.033555 | 0.033555 | 0.033555 | 0.0 | 0.78 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.02 Other | | 0.0923 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 42 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 : 449936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449936 -13.452942 -13.452942 -10.279015 2.697137 -1.8452852 -31.688897 -13.452942 0 450000 -13.453548 -13.453548 0.33991782 0.34195785 0.19171465 0.48608095 -13.453548 0 450100 -13.453563 -13.453563 0.085299038 0.033350189 0.20636613 0.016180798 -13.453563 0 450200 -13.453563 -13.453563 -0.070283927 -0.12048412 0.11392459 -0.20429226 -13.453563 0 450300 -13.453563 -13.453563 -0.00032560605 -0.0044030113 -0.0046410065 0.0080671997 -13.453563 0 450400 -13.453563 -13.453563 -0.015216497 -0.024276325 -0.037150882 0.015777717 -13.453563 0 450500 -13.453563 -13.453563 -2.4413669e-05 -0.00011596984 2.9070461e-05 1.3658375e-05 -13.453563 0 450600 -13.453563 -13.453563 -4.9188024e-06 -9.1730004e-06 -1.1733043e-05 6.1496361e-06 -13.453563 0 450700 -13.453563 -13.453563 6.6924846e-08 2.7646643e-07 1.7811059e-08 -9.3502949e-08 -13.453563 0 450800 -13.453563 -13.453563 3.9920573e-09 -7.0322686e-09 1.4837182e-08 4.1712587e-09 -13.453563 0 450882 -13.453563 -13.453563 5.6488889e-10 1.578794e-09 2.9270408e-11 8.6602298e-11 -13.453563 0 Loop time of 6.23298 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4529418328 -13.4535633302 -13.4535633302 Force two-norm initial, final = 0.105476 5.18434e-12 Force max component initial, final = 0.102949 5.12642e-12 Final line search alpha, max atom move = 1 5.12642e-12 Iterations, force evaluations = 946 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0167 | 6.0167 | 6.0167 | 0.0 | 96.53 Neigh | 0.034342 | 0.034342 | 0.034342 | 0.0 | 0.55 Comm | 0.046579 | 0.046579 | 0.046579 | 0.0 | 0.75 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.02 Other | | 0.1341 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 450882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450882 -13.460667 -13.460667 -11.199638 2.475543 -2.1695155 -33.904941 -13.460667 0 450900 -13.46128 -13.46128 0.88176264 0.15377698 0.20267122 2.2888397 -13.46128 0 451000 -13.461386 -13.461386 0.33158471 0.37295972 0.10905733 0.51273707 -13.461386 0 451100 -13.461387 -13.461387 -0.058707164 -0.084504458 0.11953682 -0.21115386 -13.461387 0 451200 -13.461388 -13.461388 0.11882779 0.082170524 0.032261463 0.24205138 -13.461388 0 451300 -13.461388 -13.461388 -0.020501381 -0.0065265205 -0.031165986 -0.023811635 -13.461388 0 451400 -13.461388 -13.461388 -0.0068710875 -0.0050405672 -0.0087628636 -0.0068098316 -13.461388 0 451500 -13.461388 -13.461388 -0.0049553922 -0.0030779348 -0.0045547323 -0.0072335096 -13.461388 0 451600 -13.461388 -13.461388 0.0025359727 0.0054271672 0.0052821352 -0.0031013842 -13.461388 0 451700 -13.461388 -13.461388 3.4289613e-05 5.2298017e-05 2.1383443e-05 2.918738e-05 -13.461388 0 451800 -13.461388 -13.461388 8.7071391e-06 2.9757527e-05 3.316372e-06 -6.952482e-06 -13.461388 0 451900 -13.461388 -13.461388 2.8783689e-06 4.2828494e-06 3.2944551e-06 1.0578022e-06 -13.461388 0 451939 -13.461388 -13.461388 -2.0800557e-10 -3.3820732e-10 -2.195216e-09 1.9094066e-09 -13.461388 0 Loop time of 6.83998 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4606665198 -13.4613884171 -13.4613884171 Force two-norm initial, final = 0.112782 1.34191e-09 Force max component initial, final = 0.1101 3.07334e-10 Final line search alpha, max atom move = 0.5 1.53667e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6103 | 6.6103 | 6.6103 | 0.0 | 96.64 Neigh | 0.030147 | 0.030147 | 0.030147 | 0.0 | 0.44 Comm | 0.051082 | 0.051082 | 0.051082 | 0.0 | 0.75 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.02 Other | | 0.147 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 30 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 : 451939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451939 -13.468691 -13.468691 -11.513902 1.9208867 -2.1966113 -34.265981 -13.468691 0 452000 -13.469409 -13.469409 0.43642269 0.62199965 -0.69899464 1.386263 -13.469409 0 452100 -13.469433 -13.469433 0.016098685 0.027013155 0.017121198 0.004161701 -13.469433 0 452200 -13.469434 -13.469434 0.0049303499 0.0024440499 0.0099671008 0.0023798991 -13.469434 0 452226 -13.469434 -13.469434 0.0010949154 0.0014605128 0.0014080537 0.00041617958 -13.469434 0 Loop time of 1.89261 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4686906333 -13.4694335544 -13.4694335544 Force two-norm initial, final = 0.113846 7.26068e-06 Force max component initial, final = 0.111222 4.73783e-06 Final line search alpha, max atom move = 1 4.73783e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8009 | 1.8009 | 1.8009 | 0.0 | 95.15 Neigh | 0.035471 | 0.035471 | 0.035471 | 0.0 | 1.87 Comm | 0.015824 | 0.015824 | 0.015824 | 0.0 | 0.84 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.02 Other | | 0.04003 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 452226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452226 -13.476265 -13.476265 -10.727014 1.1718863 -1.8809473 -31.471982 -13.476265 0 452300 -13.47687 -13.47687 -1.5625317 -3.7544554 -1.7449387 0.81179899 -13.47687 0 452400 -13.476893 -13.476893 0.032692142 0.11378914 0.079989417 -0.095702129 -13.476893 0 452500 -13.476894 -13.476894 -0.029346895 -0.024910301 0.039407047 -0.10253743 -13.476894 0 452600 -13.476894 -13.476894 1.8754002e-05 -0.008582155 0.006090149 0.0025482679 -13.476894 0 452700 -13.476894 -13.476894 -0.0049415315 -0.0010456258 -0.0087487979 -0.0050301707 -13.476894 0 452800 -13.476894 -13.476894 -0.00026576695 0.00018750436 -0.00058089571 -0.00040390952 -13.476894 0 452900 -13.476894 -13.476894 0.00018886197 -0.00034809574 0.00067615385 0.00023852781 -13.476894 0 452930 -13.476894 -13.476894 6.5218122e-06 3.0644305e-07 1.2616047e-05 6.6429469e-06 -13.476894 0 Loop time of 4.55246 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4762649366 -13.4768942331 -13.4768942331 Force two-norm initial, final = 0.104442 1.13848e-07 Force max component initial, final = 0.102107 4.0917e-08 Final line search alpha, max atom move = 0.5 2.04585e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3863 | 4.3863 | 4.3863 | 0.0 | 96.35 Neigh | 0.032789 | 0.032789 | 0.032789 | 0.0 | 0.72 Comm | 0.034845 | 0.034845 | 0.034845 | 0.0 | 0.77 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.02 Other | | 0.09761 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 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 : 452930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452930 -13.482287 -13.482287 -8.2139592 0.50538185 -0.9674262 -24.179833 -13.482287 0 453000 -13.482648 -13.482648 0.43716534 0.78439177 0.31653248 0.21057177 -13.482648 0 453100 -13.482653 -13.482653 0.08063417 -0.33109551 0.013584224 0.5594138 -13.482653 0 453200 -13.482655 -13.482655 -0.076554893 -0.17811996 -0.36273517 0.31119045 -13.482655 0 453300 -13.482658 -13.482658 0.14138541 -0.18772661 0.57251428 0.039368549 -13.482658 0 453400 -13.482659 -13.482659 0.0240094 0.0028474029 0.046279636 0.022901162 -13.482659 0 453500 -13.482659 -13.482659 0.092434628 -0.0010367372 0.11998178 0.15835884 -13.482659 0 453600 -13.482659 -13.482659 0.013902839 0.014166991 0.012398325 0.0151432 -13.482659 0 453700 -13.482659 -13.482659 0.00041950281 0.0022175349 -0.0024962435 0.001537217 -13.482659 0 453800 -13.482659 -13.482659 7.594328e-06 1.1440448e-05 3.5250257e-06 7.8175105e-06 -13.482659 0 453900 -13.482659 -13.482659 1.6202748e-06 1.1441633e-06 2.1665632e-06 1.5500978e-06 -13.482659 0 453936 -13.482659 -13.482659 3.258485e-07 2.6216578e-07 -2.6881236e-08 7.4226096e-07 -13.482659 0 Loop time of 6.52878 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 = -13.4822866214 -13.4826591872 -13.4826591872 Force two-norm initial, final = 0.0801557 2.55959e-09 Force max component initial, final = 0.0784165 2.40736e-09 Final line search alpha, max atom move = 1 2.40736e-09 Iterations, force evaluations = 1006 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3215 | 6.3215 | 6.3215 | 0.0 | 96.82 Neigh | 0.02015 | 0.02015 | 0.02015 | 0.0 | 0.31 Comm | 0.047416 | 0.047416 | 0.047416 | 0.0 | 0.73 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.02 Other | | 0.1385 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453936 -13.485487 -13.485487 -4.4755891 -0.74124928 0.14100263 -12.826521 -13.485487 0 454000 -13.485584 -13.485584 0.015892711 0.088445915 -0.11452477 0.073756991 -13.485584 0 454100 -13.485585 -13.485585 -0.0087916551 0.018966755 -0.016699275 -0.028642445 -13.485585 0 454200 -13.485585 -13.485585 -0.0022884813 0.031416126 -0.0058103575 -0.032471213 -13.485585 0 454300 -13.485585 -13.485585 0.0027464926 0.0086807174 -0.0030353618 0.0025941221 -13.485585 0 454400 -13.485585 -13.485585 0.0020729425 0.0030409228 -0.011793841 0.014971745 -13.485585 0 454465 -13.485585 -13.485585 -0.0010955055 -0.0010925087 -0.0024111169 0.00021710904 -13.485585 0 Loop time of 3.46325 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 = -13.4854871739 -13.4855851158 -13.4855851158 Force two-norm initial, final = 0.0425067 8.74828e-06 Force max component initial, final = 0.0415848 7.81588e-06 Final line search alpha, max atom move = 1 7.81588e-06 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3558 | 3.3558 | 3.3558 | 0.0 | 96.90 Neigh | 0.0085258 | 0.0085258 | 0.0085258 | 0.0 | 0.25 Comm | 0.024893 | 0.024893 | 0.024893 | 0.0 | 0.72 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.00 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.02 Other | | 0.07326 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 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 : 454465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454465 -13.485018 -13.485018 0.83627142 -1.7409173 1.688582 2.5611495 -13.485018 0 454500 -13.485022 -13.485022 0.011338965 -0.096288734 -0.010534503 0.14084013 -13.485022 0 454600 -13.485022 -13.485022 -0.067013933 -0.028509855 -0.099068952 -0.073462992 -13.485022 0 454700 -13.485022 -13.485022 0.017039074 0.019934656 0.013118536 0.01806403 -13.485022 0 454800 -13.485022 -13.485022 -0.022186405 -0.016819001 -0.0037224204 -0.046017793 -13.485022 0 454900 -13.485022 -13.485022 0.00049855837 0.0002940974 0.00046948058 0.00073209713 -13.485022 0 455000 -13.485022 -13.485022 1.4897053e-05 1.6396555e-05 1.4756699e-05 1.3537904e-05 -13.485022 0 455100 -13.485022 -13.485022 2.7222254e-07 3.6626954e-07 3.358658e-07 1.1453228e-07 -13.485022 0 455200 -13.485022 -13.485022 -4.7657326e-09 -3.5279934e-09 1.2176969e-08 -2.2946173e-08 -13.485022 0 455300 -13.485022 -13.485022 4.0198741e-08 5.8311164e-08 2.3998988e-08 3.828607e-08 -13.485022 0 455400 -13.485022 -13.485022 -2.9487717e-10 -9.9604393e-10 1.0348301e-09 -9.2341767e-10 -13.485022 0 455500 -13.485022 -13.485022 3.0749658e-10 7.280277e-10 -2.8214617e-10 4.7660822e-10 -13.485022 0 455523 -13.485022 -13.485022 -3.0515003e-11 -3.8436411e-11 -6.7440014e-12 -4.6364597e-11 -13.485022 0 Loop time of 6.84064 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4850181248 -13.4850222567 -13.4850222567 Force two-norm initial, final = 0.0115633 4.21384e-13 Force max component initial, final = 0.00830222 1.50294e-13 Final line search alpha, max atom move = 0.5 7.51469e-14 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6405 | 6.6405 | 6.6405 | 0.0 | 97.07 Neigh | 0.0019372 | 0.0019372 | 0.0019372 | 0.0 | 0.03 Comm | 0.049333 | 0.049333 | 0.049333 | 0.0 | 0.72 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.02 Other | | 0.1475 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48307 ave 48307 max 48307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48307 Ave neighs/atom = 416.44 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 : 455523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455523 -13.481077 -13.481077 6.1210327 -2.5959802 3.1310188 17.828059 -13.481077 0 455600 -13.48125 -13.48125 -0.23217573 0.97501149 -0.95196022 -0.71957845 -13.48125 0 455700 -13.481252 -13.481252 -0.0019051715 0.014740831 -0.11665825 0.096201909 -13.481252 0 455800 -13.481252 -13.481252 0.011472893 -0.01417177 -0.0055814574 0.054171908 -13.481252 0 455900 -13.481252 -13.481252 -0.0080641872 -0.018033051 0.012199401 -0.018358912 -13.481252 0 456000 -13.481252 -13.481252 0.0002218588 -0.00078955925 0.0014536225 1.5131756e-06 -13.481252 0 456100 -13.481252 -13.481252 -7.6581366e-08 -1.8214743e-05 1.473137e-05 3.2536289e-06 -13.481252 0 456200 -13.481252 -13.481252 -1.2204005e-07 -9.3514308e-07 2.7579524e-07 2.9322768e-07 -13.481252 0 456300 -13.481252 -13.481252 1.2191025e-07 -1.3193182e-06 1.492414e-06 1.9263494e-07 -13.481252 0 456400 -13.481252 -13.481252 -3.1758629e-08 -9.40706e-08 2.8585693e-08 -2.9790981e-08 -13.481252 0 456500 -13.481252 -13.481252 9.915294e-09 1.0936832e-08 2.2193006e-08 -3.3839561e-09 -13.481252 0 456600 -13.481252 -13.481252 2.4580148e-09 1.4113536e-08 4.1630187e-09 -1.090251e-08 -13.481252 0 456700 -13.481252 -13.481252 -5.6271486e-09 -4.8735538e-09 -1.2385747e-08 3.7785466e-10 -13.481252 0 Loop time of 7.6833 on 1 procs for 1177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4810772204 -13.4812517473 -13.4812517473 Force two-norm initial, final = 0.0604524 4.32082e-11 Force max component initial, final = 0.057793 4.01557e-11 Final line search alpha, max atom move = 1 4.01557e-11 Iterations, force evaluations = 1177 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4436 | 7.4436 | 7.4436 | 0.0 | 96.88 Neigh | 0.015854 | 0.015854 | 0.015854 | 0.0 | 0.21 Comm | 0.056362 | 0.056362 | 0.056362 | 0.0 | 0.73 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.02 Other | | 0.1659 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 456700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456700 -13.474832 -13.474832 9.5682492 -3.7411007 3.8540864 28.591762 -13.474832 0 456800 -13.475271 -13.475271 0.18034007 0.093939725 0.25262785 0.19445265 -13.475271 0 456900 -13.475273 -13.475273 0.032088507 0.052984981 -0.028900102 0.072180642 -13.475273 0 457000 -13.475273 -13.475273 0.048179164 0.077155547 -0.0059369099 0.073318854 -13.475273 0 457100 -13.475273 -13.475273 -0.0019373616 -0.0036293676 -0.0012599454 -0.00092277167 -13.475273 0 457200 -13.475273 -13.475273 -4.7529097e-06 -2.0762059e-05 4.9216697e-05 -4.2713367e-05 -13.475273 0 457300 -13.475273 -13.475273 -1.0426567e-06 1.2496245e-06 -1.1269037e-06 -3.2506908e-06 -13.475273 0 457400 -13.475273 -13.475273 -4.4067622e-06 -4.1483004e-06 -4.1706538e-06 -4.9013323e-06 -13.475273 0 457406 -13.475273 -13.475273 2.6088186e-10 1.3160287e-09 -1.6050266e-09 1.0716434e-09 -13.475273 0 Loop time of 4.49758 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4748318748 -13.475272807 -13.475272807 Force two-norm initial, final = 0.0962819 1.36205e-09 Force max component initial, final = 0.0927037 3.6943e-10 Final line search alpha, max atom move = 0.5 1.84715e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3475 | 4.3475 | 4.3475 | 0.0 | 96.66 Neigh | 0.018491 | 0.018491 | 0.018491 | 0.0 | 0.41 Comm | 0.033867 | 0.033867 | 0.033867 | 0.0 | 0.75 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.02 Other | | 0.09682 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 457406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457406 -13.467632 -13.467632 11.675858 -3.9133682 4.2649168 34.676026 -13.467632 0 457500 -13.468243 -13.468243 2.3525085 0.47766794 1.9557015 4.624156 -13.468243 0 457600 -13.468255 -13.468255 0.14497011 0.086108189 0.1705639 0.17823823 -13.468255 0 457700 -13.468255 -13.468255 0.037548655 -0.011686415 0.088303189 0.036029191 -13.468255 0 457800 -13.468255 -13.468255 0.0033389816 -0.017377352 -0.0041528393 0.031547136 -13.468255 0 457900 -13.468255 -13.468255 0.0056017956 0.0084043876 0.012057753 -0.0036567535 -13.468255 0 458000 -13.468255 -13.468255 -0.0048882428 -0.0058147987 -0.0039223899 -0.0049275399 -13.468255 0 458100 -13.468255 -13.468255 0.0022985654 -0.00096308475 0.0019174286 0.0059413522 -13.468255 0 458200 -13.468255 -13.468255 0.00047883885 0.00032536804 0.00016415974 0.00094698879 -13.468255 0 458300 -13.468255 -13.468255 -4.4530188e-06 -1.0030103e-05 -7.0944844e-06 3.7655315e-06 -13.468255 0 458400 -13.468255 -13.468255 -1.2380439e-06 -1.1159403e-06 -1.0589242e-06 -1.5392673e-06 -13.468255 0 458463 -13.468255 -13.468255 -5.2869177e-11 2.5769047e-10 -1.9030441e-10 -2.2599359e-10 -13.468255 0 Loop time of 6.96926 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4676318337 -13.468255078 -13.468255078 Force two-norm initial, final = 0.116349 9.66771e-11 Force max component initial, final = 0.112465 1.96541e-11 Final line search alpha, max atom move = 0.5 9.82705e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7237 | 6.7237 | 6.7237 | 0.0 | 96.48 Neigh | 0.042032 | 0.042032 | 0.042032 | 0.0 | 0.60 Comm | 0.052477 | 0.052477 | 0.052477 | 0.0 | 0.75 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.02 Other | | 0.1495 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 458463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458463 -13.463677 -13.463677 7.1622189 1.5941929 -1.1325511 21.025015 -13.463677 0 458500 -13.463895 -13.463895 -0.34900883 -1.8822329 2.9462191 -2.1110128 -13.463895 0 458600 -13.463905 -13.463905 0.35432747 0.72339815 0.49466347 -0.1550792 -13.463905 0 458700 -13.463908 -13.463908 0.19844995 0.19938307 0.20930683 0.18665996 -13.463908 0 458800 -13.463909 -13.463909 -0.055372817 -0.28849498 0.023998976 0.098377552 -13.463909 0 458900 -13.463911 -13.463911 0.020954568 0.076829898 0.034578422 -0.048544617 -13.463911 0 459000 -13.463911 -13.463911 0.0018984553 -0.01863931 0.014592419 0.009742257 -13.463911 0 459100 -13.463911 -13.463911 0.004416649 0.011864813 0.00067886701 0.00070626664 -13.463911 0 459188 -13.463911 -13.463911 -0.002234356 -0.0024585029 -0.0024913292 -0.001753236 -13.463911 0 Loop time of 4.71289 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4636765186 -13.4639111847 -13.4639111847 Force two-norm initial, final = 0.0699071 1.27592e-05 Force max component initial, final = 0.0682166 8.0855e-06 Final line search alpha, max atom move = 1 8.0855e-06 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5573 | 4.5573 | 4.5573 | 0.0 | 96.70 Neigh | 0.018797 | 0.018797 | 0.018797 | 0.0 | 0.40 Comm | 0.034819 | 0.034819 | 0.034819 | 0.0 | 0.74 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.02 Other | | 0.101 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 459188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459188 -13.45585 -13.45585 12.701139 -3.3754454 3.4473675 38.031495 -13.45585 0 459200 -13.456425 -13.456425 -1.7354425 -1.2571016 -2.3384292 -1.6107967 -13.456425 0 459300 -13.456549 -13.456549 -0.5803848 -0.3038474 0.13307975 -1.5703867 -13.456549 0 459400 -13.456559 -13.456559 -0.0053243868 -0.45080286 0.35651016 0.078319536 -13.456559 0 459500 -13.456562 -13.456562 -0.25355488 -0.076793223 -0.07098076 -0.61289065 -13.456562 0 459600 -13.456565 -13.456565 -0.057377577 -0.12912991 0.010247252 -0.053250075 -13.456565 0 459700 -13.456565 -13.456565 -0.024988632 -0.087063979 0.027992406 -0.015894324 -13.456565 0 459800 -13.456565 -13.456565 -0.0021298064 0.001979794 0.00060821567 -0.0089774288 -13.456565 0 459900 -13.456565 -13.456565 7.6001066e-06 6.9157471e-05 3.5969699e-05 -8.232685e-05 -13.456565 0 460000 -13.456565 -13.456565 2.2464764e-05 -6.2693615e-05 7.6509107e-05 5.35788e-05 -13.456565 0 460100 -13.456565 -13.456565 -3.8135999e-06 1.9308238e-05 -8.9685483e-06 -2.1780489e-05 -13.456565 0 460200 -13.456565 -13.456565 -2.6883457e-09 -2.7864685e-08 -7.160975e-08 9.1409399e-08 -13.456565 0 460245 -13.456565 -13.456565 1.3794231e-10 -8.1750108e-10 2.1101675e-09 -8.7883952e-10 -13.456565 0 Loop time of 6.95409 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4558502924 -13.4565646485 -13.4565646485 Force two-norm initial, final = 0.126857 2.42092e-10 Force max component initial, final = 0.123425 4.8078e-11 Final line search alpha, max atom move = 0.5 2.4039e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7291 | 6.7291 | 6.7291 | 0.0 | 96.76 Neigh | 0.022205 | 0.022205 | 0.022205 | 0.0 | 0.32 Comm | 0.051465 | 0.051465 | 0.051465 | 0.0 | 0.74 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.02 Other | | 0.1499 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 460245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460245 -13.449253 -13.449253 11.430171 -3.6662356 3.0924366 34.864312 -13.449253 0 460300 -13.449835 -13.449835 0.43457563 -2.1801055 4.4104625 -0.92663005 -13.449835 0 460400 -13.449855 -13.449855 -0.079673929 0.76710346 -1.0963385 0.090213242 -13.449855 0 460500 -13.449857 -13.449857 -0.021578321 0.1369141 -0.12027342 -0.081375652 -13.449857 0 460600 -13.449857 -13.449857 -0.0017402362 0.0022314135 -0.0047114907 -0.0027406315 -13.449857 0 460700 -13.449857 -13.449857 0.017278311 0.02121378 0.017873369 0.012747783 -13.449857 0 460800 -13.449857 -13.449857 -0.0027539377 0.00065212995 -0.006027962 -0.0028859809 -13.449857 0 460900 -13.449857 -13.449857 -0.0048307379 -0.0042723334 -0.0074435162 -0.0027763641 -13.449857 0 461000 -13.449857 -13.449857 4.3721214e-05 0.00010169262 9.3743404e-05 -6.4272376e-05 -13.449857 0 461100 -13.449857 -13.449857 1.5453473e-05 2.6151289e-05 2.7821896e-05 -7.6127659e-06 -13.449857 0 461200 -13.449857 -13.449857 2.9413959e-06 4.5346134e-06 4.2425516e-06 4.7022849e-08 -13.449857 0 461300 -13.449857 -13.449857 3.4966514e-10 -4.4547948e-08 4.7471851e-08 -1.874908e-09 -13.449857 0 461332 -13.449857 -13.449857 -1.7602936e-09 1.6491534e-09 3.2229502e-09 -1.0152984e-08 -13.449857 0 Loop time of 7.057 on 1 procs for 1087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4492529771 -13.4498574249 -13.4498574249 Force two-norm initial, final = 0.116483 4.30372e-11 Force max component initial, final = 0.113195 3.2963e-11 Final line search alpha, max atom move = 0.5 1.64815e-11 Iterations, force evaluations = 1087 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8125 | 6.8125 | 6.8125 | 0.0 | 96.53 Neigh | 0.038207 | 0.038207 | 0.038207 | 0.0 | 0.54 Comm | 0.05312 | 0.05312 | 0.05312 | 0.0 | 0.75 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.02 Other | | 0.1518 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 461332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461332 -13.443595 -13.443595 9.9339019 -3.3714657 2.6521802 30.520991 -13.443595 0 461400 -13.444049 -13.444049 0.068739099 0.040789098 0.042832607 0.12259559 -13.444049 0 461500 -13.444057 -13.444057 -0.057361388 -0.013056156 0.40745858 -0.56648659 -13.444057 0 461600 -13.444058 -13.444058 0.048039083 0.040232722 -0.059969976 0.1638545 -13.444058 0 461700 -13.444058 -13.444058 -0.063375081 -0.08654584 -0.065888158 -0.037691243 -13.444058 0 461800 -13.444058 -13.444058 -0.0063263078 -0.012145102 -0.011406162 0.0045723406 -13.444058 0 461900 -13.444058 -13.444058 2.0481332e-05 -0.00064733354 0.00067216046 3.6617076e-05 -13.444058 0 462000 -13.444058 -13.444058 -1.5196233e-05 -0.00014216116 0.00014479279 -4.8220327e-05 -13.444058 0 462041 -13.444058 -13.444058 2.5958221e-07 7.689664e-06 -4.8218046e-06 -2.0891128e-06 -13.444058 0 Loop time of 4.6758 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4435949349 -13.4440580769 -13.4440580769 Force two-norm initial, final = 0.102003 1.6003e-07 Force max component initial, final = 0.0991333 3.87917e-08 Final line search alpha, max atom move = 0.5 1.93959e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5161 | 4.5161 | 4.5161 | 0.0 | 96.58 Neigh | 0.025177 | 0.025177 | 0.025177 | 0.0 | 0.54 Comm | 0.034456 | 0.034456 | 0.034456 | 0.0 | 0.74 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.02 Other | | 0.09911 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 462041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462041 -13.438963 -13.438963 8.2361254 -2.6964766 2.1522802 25.252573 -13.438963 0 462100 -13.439272 -13.439272 -0.075543405 -1.3770334 0.33870525 0.81169798 -13.439272 0 462200 -13.439282 -13.439282 -0.17006312 -0.2998188 -0.14872956 -0.061641 -13.439282 0 462300 -13.439282 -13.439282 -0.016225408 -0.014875953 -0.054743064 0.020942794 -13.439282 0 462400 -13.439282 -13.439282 0.00014769557 -0.00030029866 0.00078519775 -4.1812378e-05 -13.439282 0 462500 -13.439282 -13.439282 0.0022610434 0.0023605469 0.00086278546 0.0035597977 -13.439282 0 462600 -13.439282 -13.439282 -0.00029340041 1.6620731e-06 -0.0013623059 0.00048044259 -13.439282 0 462700 -13.439282 -13.439282 -0.00010018441 -0.00022244574 -0.00010952422 3.1416715e-05 -13.439282 0 462750 -13.439282 -13.439282 4.5955066e-08 -2.2748086e-07 -6.5658908e-07 1.0219351e-06 -13.439282 0 Loop time of 4.53783 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4389630533 -13.4392818225 -13.4392818225 Force two-norm initial, final = 0.0843582 2.48771e-08 Force max component initial, final = 0.0820509 4.40631e-09 Final line search alpha, max atom move = 0.5 2.20316e-09 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3876 | 4.3876 | 4.3876 | 0.0 | 96.69 Neigh | 0.018728 | 0.018728 | 0.018728 | 0.0 | 0.41 Comm | 0.033478 | 0.033478 | 0.033478 | 0.0 | 0.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.09708 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 462750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462750 -13.435367 -13.435367 6.3574691 -2.2596115 1.622684 19.709335 -13.435367 0 462800 -13.435555 -13.435555 0.21677193 0.10421082 0.44473262 0.10137235 -13.435555 0 462900 -13.435563 -13.435563 0.069346187 -0.067174063 0.029908724 0.2453039 -13.435563 0 463000 -13.435563 -13.435563 0.012982682 -0.0198433 0.049106913 0.0096844318 -13.435563 0 463100 -13.435563 -13.435563 0.0015201377 0.0044868595 0.0016998527 -0.0016262992 -13.435563 0 463200 -13.435563 -13.435563 -0.00021597353 -0.00014375595 -0.0005000724 -4.0922268e-06 -13.435563 0 463300 -13.435563 -13.435563 4.411647e-05 3.9831252e-05 0.00012694352 -3.442536e-05 -13.435563 0 463400 -13.435563 -13.435563 4.5119816e-08 -2.4851551e-07 1.2497222e-08 3.7137774e-07 -13.435563 0 463500 -13.435563 -13.435563 -4.180828e-09 -5.751436e-09 -2.8150253e-08 2.1359205e-08 -13.435563 0 463566 -13.435563 -13.435563 -5.7842866e-09 -1.1846331e-08 -8.7144148e-09 3.2078862e-09 -13.435563 0 Loop time of 5.2947 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4353674728 -13.4355634997 -13.4355634997 Force two-norm initial, final = 0.0658749 5.41794e-11 Force max component initial, final = 0.0640593 3.85136e-11 Final line search alpha, max atom move = 1 3.85136e-11 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1279 | 5.1279 | 5.1279 | 0.0 | 96.85 Neigh | 0.012959 | 0.012959 | 0.012959 | 0.0 | 0.24 Comm | 0.038973 | 0.038973 | 0.038973 | 0.0 | 0.74 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.02 Other | | 0.1138 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 463566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463566 -13.432811 -13.432811 4.5076289 -1.6159441 1.1479878 13.990843 -13.432811 0 463600 -13.432905 -13.432905 1.2092177 2.425354 0.96546086 0.23683805 -13.432905 0 463700 -13.432911 -13.432911 0.0045062129 0.020499243 0.0054199734 -0.012400578 -13.432911 0 463800 -13.432911 -13.432911 0.00032976957 -0.0031377025 -0.0071704258 0.011297437 -13.432911 0 463900 -13.432911 -13.432911 -1.2144552e-05 0.00023979911 -0.00030575251 2.9519736e-05 -13.432911 0 464000 -13.432911 -13.432911 -3.4324599e-05 -1.8791983e-05 -3.7769233e-05 -4.641258e-05 -13.432911 0 464086 -13.432911 -13.432911 1.2047436e-06 7.5049545e-07 1.2184345e-06 1.6453007e-06 -13.432911 0 Loop time of 3.30924 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.432810649 -13.4329108199 -13.4329108199 Force two-norm initial, final = 0.0467713 7.50815e-09 Force max component initial, final = 0.0454842 5.34886e-09 Final line search alpha, max atom move = 1 5.34886e-09 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2029 | 3.2029 | 3.2029 | 0.0 | 96.79 Neigh | 0.0091147 | 0.0091147 | 0.0091147 | 0.0 | 0.28 Comm | 0.025095 | 0.025095 | 0.025095 | 0.0 | 0.76 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.02 Other | | 0.07148 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 464086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464086 -13.43128 -13.43128 2.72657 -0.98268725 0.74524232 8.417155 -13.43128 0 464100 -13.431309 -13.431309 0.30084344 0.67782534 0.14298362 0.081721348 -13.431309 0 464200 -13.431316 -13.431316 -0.0031683709 -0.00037533434 -0.0025428827 -0.0065868958 -13.431316 0 464300 -13.431316 -13.431316 -0.0013456047 -0.00043927856 -0.0023839469 -0.0012135886 -13.431316 0 464310 -13.431316 -13.431316 -0.0010827383 0.00037581561 -0.0018438015 -0.001780229 -13.431316 0 Loop time of 1.39372 on 1 procs for 224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4312795614 -13.4313161899 -13.4313161899 Force two-norm initial, final = 0.028154 8.68533e-06 Force max component initial, final = 0.027369 5.99584e-06 Final line search alpha, max atom move = 1 5.99584e-06 Iterations, force evaluations = 224 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3436 | 1.3436 | 1.3436 | 0.0 | 96.40 Neigh | 0.0091341 | 0.0091341 | 0.0091341 | 0.0 | 0.66 Comm | 0.010816 | 0.010816 | 0.010816 | 0.0 | 0.78 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Other | | 0.02986 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 464310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464310 -13.430765 -13.430765 0.95472859 -0.24881606 0.23404887 2.878953 -13.430765 0 464400 -13.43077 -13.43077 0.061832455 0.036458399 0.12997098 0.01906798 -13.43077 0 464500 -13.43077 -13.43077 -0.027473988 -0.018065066 -0.03614238 -0.028214519 -13.43077 0 464600 -13.43077 -13.43077 0.00421624 -0.0013314136 0.0022896492 0.011690484 -13.43077 0 464700 -13.43077 -13.43077 -0.010419346 -0.019296028 -0.00045780216 -0.011504208 -13.43077 0 464800 -13.43077 -13.43077 -0.00060011179 0.0024034981 -0.0037151571 -0.00048867645 -13.43077 0 464900 -13.43077 -13.43077 0.00015437131 0.00010325464 0.00013934807 0.00022051123 -13.43077 0 465000 -13.43077 -13.43077 8.3186367e-06 2.8081377e-06 4.2771343e-05 -2.0623571e-05 -13.43077 0 465100 -13.43077 -13.43077 4.9470589e-06 -3.045858e-05 -2.8281534e-05 7.3581291e-05 -13.43077 0 465147 -13.43077 -13.43077 -2.7450362e-06 2.0946049e-05 3.2768517e-06 -3.2458009e-05 -13.43077 0 Loop time of 5.43261 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4307652755 -13.4307696734 -13.4307696734 Force two-norm initial, final = 0.00959856 1.279e-07 Force max component initial, final = 0.00936214 1.05551e-07 Final line search alpha, max atom move = 1 1.05551e-07 Iterations, force evaluations = 837 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2711 | 5.2711 | 5.2711 | 0.0 | 97.03 Neigh | 0.0036464 | 0.0036464 | 0.0036464 | 0.0 | 0.07 Comm | 0.039196 | 0.039196 | 0.039196 | 0.0 | 0.72 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.02 Other | | 0.1176 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 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 : 465147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465147 -13.431259 -13.431259 -0.76539915 0.35243328 -0.20187526 -2.4467554 -13.431259 0 465200 -13.431262 -13.431262 -0.0058515065 -0.00063599989 -0.012379283 -0.0045392371 -13.431262 0 465300 -13.431262 -13.431262 -0.0044781083 -0.0094141951 -0.0071158371 0.0030957072 -13.431262 0 465400 -13.431262 -13.431262 -0.0025905374 -0.0012052036 -0.0014064807 -0.005159928 -13.431262 0 465500 -13.431262 -13.431262 9.5658373e-05 0.0029318685 -0.0030163433 0.00037144989 -13.431262 0 465546 -13.431262 -13.431262 -7.2569124e-05 -0.00028262318 -6.6819055e-05 0.00013173487 -13.431262 0 Loop time of 2.62046 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4312591332 -13.4312623941 -13.4312623941 Force two-norm initial, final = 0.00821176 1.41492e-06 Force max component initial, final = 0.00795697 9.19072e-07 Final line search alpha, max atom move = 0.5 4.59536e-07 Iterations, force evaluations = 399 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5424 | 2.5424 | 2.5424 | 0.0 | 97.02 Neigh | 0.0016661 | 0.0016661 | 0.0016661 | 0.0 | 0.06 Comm | 0.019046 | 0.019046 | 0.019046 | 0.0 | 0.73 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.00 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.02 Other | | 0.05678 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 465546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465546 -13.432769 -13.432769 -2.5499557 0.85981844 -0.65524546 -7.8544401 -13.432769 0 465600 -13.4328 -13.4328 0.1253374 0.11373739 0.11133958 0.15093522 -13.4328 0 465700 -13.432801 -13.432801 0.13607347 0.32738184 0.19849703 -0.11765846 -13.432801 0 465800 -13.432802 -13.432802 -0.016050629 -0.014220076 0.012058973 -0.045990785 -13.432802 0 465900 -13.432802 -13.432802 -0.010402434 -0.011120731 -0.011849623 -0.0082369469 -13.432802 0 466000 -13.432802 -13.432802 0.0015368004 0.0026182839 0.010006115 -0.008013998 -13.432802 0 466100 -13.432802 -13.432802 -9.5335547e-05 -0.00028852439 9.8886071e-05 -9.6368319e-05 -13.432802 0 466200 -13.432802 -13.432802 -2.2064082e-07 1.3580143e-07 -7.9630439e-07 -1.419507e-09 -13.432802 0 466251 -13.432802 -13.432802 -7.5686886e-08 4.4812259e-07 -1.0456721e-07 -5.7061604e-07 -13.432802 0 Loop time of 4.59101 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.432768819 -13.4328016865 -13.4328016865 Force two-norm initial, final = 0.0262269 2.8701e-09 Force max component initial, final = 0.0255422 1.85562e-09 Final line search alpha, max atom move = 0.5 9.27808e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4515 | 4.4515 | 4.4515 | 0.0 | 96.96 Neigh | 0.0052383 | 0.0052383 | 0.0052383 | 0.0 | 0.11 Comm | 0.033454 | 0.033454 | 0.033454 | 0.0 | 0.73 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.02 Other | | 0.09991 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466251 -13.435301 -13.435301 -4.1144409 1.4469279 -1.030657 -12.759594 -13.435301 0 466300 -13.435386 -13.435386 -0.66583866 -0.59369054 -1.0470878 -0.35673765 -13.435386 0 466400 -13.435391 -13.435391 -0.39231825 -0.73795131 -0.02476582 -0.41423761 -13.435391 0 466500 -13.435392 -13.435392 0.14478089 0.24950637 0.067843285 0.11699303 -13.435392 0 466600 -13.435392 -13.435392 -0.077451757 -0.15073051 -0.062627231 -0.018997534 -13.435392 0 466700 -13.435392 -13.435392 0.022089862 0.019267822 0.051990433 -0.0049886687 -13.435392 0 466800 -13.435392 -13.435392 -0.016906268 -0.021973509 -0.0041307975 -0.024614497 -13.435392 0 466900 -13.435392 -13.435392 -0.00022783648 -8.0096259e-05 -0.0013189934 0.00071558023 -13.435392 0 466966 -13.435392 -13.435392 2.4017388e-05 2.4241597e-05 2.4811128e-05 2.299944e-05 -13.435392 0 Loop time of 4.65534 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4353013917 -13.4353921271 -13.4353921271 Force two-norm initial, final = 0.0426405 1.93411e-07 Force max component initial, final = 0.0414892 8.06634e-08 Final line search alpha, max atom move = 0.5 4.03317e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5095 | 4.5095 | 4.5095 | 0.0 | 96.87 Neigh | 0.01235 | 0.01235 | 0.01235 | 0.0 | 0.27 Comm | 0.033723 | 0.033723 | 0.033723 | 0.0 | 0.72 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.02 Other | | 0.09893 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 466966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466966 -13.438867 -13.438867 -5.5583981 2.0507107 -1.2789207 -17.446984 -13.438867 0 467000 -13.439025 -13.439025 0.98895092 1.5016413 0.77665108 0.68856033 -13.439025 0 467100 -13.439036 -13.439036 -0.019163878 -0.61669824 0.35835565 0.20085096 -13.439036 0 467200 -13.43904 -13.43904 -0.1470923 -0.24236385 -0.0073157383 -0.19159732 -13.43904 0 467300 -13.439041 -13.439041 0.01362406 0.067049852 0.21710303 -0.2432807 -13.439041 0 467400 -13.439043 -13.439043 -0.041465333 0.073348231 -0.10343684 -0.09430739 -13.439043 0 467500 -13.439043 -13.439043 -0.0083794829 -0.011693925 -0.0020245721 -0.011419951 -13.439043 0 467600 -13.439043 -13.439043 0.0030888666 0.0070189097 0.0031964081 -0.000948718 -13.439043 0 467700 -13.439043 -13.439043 -7.4486344e-05 0.00012850085 -0.00031339656 -3.8563327e-05 -13.439043 0 467800 -13.439043 -13.439043 1.150225e-05 -5.8306209e-06 2.8668985e-05 1.1668387e-05 -13.439043 0 467900 -13.439043 -13.439043 2.6134478e-06 2.3966608e-06 1.9331088e-06 3.5105737e-06 -13.439043 0 468000 -13.439043 -13.439043 3.0453862e-08 1.4475953e-07 1.2188245e-07 -1.7528039e-07 -13.439043 0 468100 -13.439043 -13.439043 -2.3057201e-08 -4.2194511e-08 -1.1166098e-08 -1.5810996e-08 -13.439043 0 468130 -13.439043 -13.439043 -1.2853374e-08 -4.2140718e-08 -1.0932089e-08 1.4512685e-08 -13.439043 0 Loop time of 7.45011 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 = -13.4388673679 -13.4390428117 -13.4390428117 Force two-norm initial, final = 0.0583152 1.49954e-10 Force max component initial, final = 0.056721 1.36965e-10 Final line search alpha, max atom move = 1 1.36965e-10 Iterations, force evaluations = 1164 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2229 | 7.2229 | 7.2229 | 0.0 | 96.95 Neigh | 0.012861 | 0.012861 | 0.012861 | 0.0 | 0.17 Comm | 0.05353 | 0.05353 | 0.05353 | 0.0 | 0.72 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.02 Other | | 0.1592 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 468130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468130 -13.44347 -13.44347 -7.2813066 2.2848725 -1.8962825 -22.23251 -13.44347 0 468200 -13.443749 -13.443749 -0.73141152 -0.93508064 -0.39781657 -0.86133736 -13.443749 0 468300 -13.443753 -13.443753 -0.051466087 0.024822138 -0.17121206 -0.0080083409 -13.443753 0 468400 -13.443755 -13.443755 -0.2420574 -0.32295501 -0.47744665 0.07422945 -13.443755 0 468500 -13.443757 -13.443757 0.0073307396 0.012244833 0.0042218929 0.005525493 -13.443757 0 468600 -13.443757 -13.443757 0.0026973382 0.0018538607 0.0039384278 0.002299726 -13.443757 0 468700 -13.443757 -13.443757 -2.1313065e-05 -2.2488272e-05 3.0716554e-05 -7.2167478e-05 -13.443757 0 468704 -13.443757 -13.443757 0.0002716586 0.00066694513 0.00013701375 1.101693e-05 -13.443757 0 Loop time of 3.65679 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4434704275 -13.4437569989 -13.4437569989 Force two-norm initial, final = 0.0742346 2.21713e-06 Force max component initial, final = 0.0722619 2.16701e-06 Final line search alpha, max atom move = 1 2.16701e-06 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5313 | 3.5313 | 3.5313 | 0.0 | 96.57 Neigh | 0.019603 | 0.019603 | 0.019603 | 0.0 | 0.54 Comm | 0.027215 | 0.027215 | 0.027215 | 0.0 | 0.74 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.02 Other | | 0.0779 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468704 -13.449085 -13.449085 -8.6025961 2.6404911 -2.1567595 -26.29152 -13.449085 0 468800 -13.449494 -13.449494 0.0069078353 -0.53195813 0.30349855 0.24918309 -13.449494 0 468900 -13.449496 -13.449496 -0.073475435 0.035252635 -0.27079738 0.015118446 -13.449496 0 469000 -13.449497 -13.449497 -0.23144897 -0.067529725 -0.058984146 -0.56783304 -13.449497 0 469100 -13.449498 -13.449498 -0.010385162 -0.0040416775 -0.043311596 0.016197786 -13.449498 0 469200 -13.449498 -13.449498 -0.0076155646 -0.0026925264 -0.013726921 -0.0064272461 -13.449498 0 469300 -13.449498 -13.449498 -0.002898685 -0.0054555834 -0.00049193529 -0.0027485363 -13.449498 0 469392 -13.449498 -13.449498 -3.2368594e-05 0.0001246584 -0.00010137358 -0.00012039061 -13.449498 0 Loop time of 4.51097 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 = -13.4490853075 -13.4494980682 -13.4494980682 Force two-norm initial, final = 0.0877512 7.22034e-07 Force max component initial, final = 0.0854289 4.04882e-07 Final line search alpha, max atom move = 1 4.04882e-07 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3463 | 4.3463 | 4.3463 | 0.0 | 96.35 Neigh | 0.032289 | 0.032289 | 0.032289 | 0.0 | 0.72 Comm | 0.034455 | 0.034455 | 0.034455 | 0.0 | 0.76 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.09699 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 34 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 : 469392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469392 -13.45562 -13.45562 -9.7809303 2.9185077 -2.5773683 -29.68393 -13.45562 0 469400 -13.455989 -13.455989 -3.0139692 -16.427858 -0.3340552 7.7200057 -13.455989 0 469500 -13.456153 -13.456153 0.025777418 -0.2546309 0.22842571 0.10353745 -13.456153 0 469600 -13.456155 -13.456155 0.019168336 -0.12818562 0.010297171 0.17539346 -13.456155 0 469700 -13.456155 -13.456155 -0.0062607037 9.1693837e-05 0.019742564 -0.038616369 -13.456155 0 469800 -13.456155 -13.456155 0.00016523833 0.00047375996 -7.883132e-06 2.9838144e-05 -13.456155 0 469900 -13.456155 -13.456155 2.7011421e-05 6.5972398e-06 8.1145513e-05 -6.7084905e-06 -13.456155 0 469970 -13.456155 -13.456155 1.8425249e-05 3.5536897e-05 6.8623858e-06 1.2876464e-05 -13.456155 0 Loop time of 3.82302 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 = -13.4556199782 -13.4561551817 -13.4561551817 Force two-norm initial, final = 0.0990906 1.26672e-07 Force max component initial, final = 0.096417 1.15373e-07 Final line search alpha, max atom move = 1 1.15373e-07 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6733 | 3.6733 | 3.6733 | 0.0 | 96.08 Neigh | 0.037264 | 0.037264 | 0.037264 | 0.0 | 0.97 Comm | 0.029682 | 0.029682 | 0.029682 | 0.0 | 0.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.02 Other | | 0.08205 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 37 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 : 469970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469970 -13.46284 -13.46284 -10.564293 2.9641811 -2.8373367 -31.819723 -13.46284 0 470000 -13.463419 -13.463419 2.1512247 5.7306627 0.25112662 0.47188468 -13.463419 0 470100 -13.463467 -13.463467 -0.57189679 -0.64230186 0.17164978 -1.2450383 -13.463467 0 470200 -13.463468 -13.463468 0.034141785 -0.011121889 0.086887331 0.026659914 -13.463468 0 470300 -13.463468 -13.463468 -0.063951261 -0.11595378 -0.020421156 -0.05547885 -13.463468 0 470400 -13.463468 -13.463468 -0.00038861824 0.00060689242 -0.0006617402 -0.0011110069 -13.463468 0 470500 -13.463468 -13.463468 0.00027413472 -0.00093248081 0.00078932169 0.00096556329 -13.463468 0 470600 -13.463468 -13.463468 0.0001023221 0.00020134647 3.1432384e-05 7.4187433e-05 -13.463468 0 470676 -13.463468 -13.463468 7.7710124e-11 -3.6139281e-07 2.7760313e-07 8.4022816e-08 -13.463468 0 Loop time of 4.74224 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4628400169 -13.4634680895 -13.4634680895 Force two-norm initial, final = 0.106193 1.76489e-08 Force max component initial, final = 0.103313 3.64379e-09 Final line search alpha, max atom move = 0.5 1.8219e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5614 | 4.5614 | 4.5614 | 0.0 | 96.19 Neigh | 0.041953 | 0.041953 | 0.041953 | 0.0 | 0.88 Comm | 0.036447 | 0.036447 | 0.036447 | 0.0 | 0.77 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.02 Other | | 0.1016 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 470676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470676 -13.470319 -13.470319 -10.731257 2.8754522 -2.9070687 -32.162155 -13.470319 0 470700 -13.470885 -13.470885 -0.1862717 1.4718023 0.77859636 -2.8092138 -13.470885 0 470800 -13.470958 -13.470958 -0.38949123 0.50140022 -0.93439848 -0.73547542 -13.470958 0 470900 -13.470961 -13.470961 -0.12034146 0.1411171 -0.4460271 -0.056114375 -13.470961 0 471000 -13.470963 -13.470963 0.25166421 0.13559209 0.17946237 0.43993816 -13.470963 0 471100 -13.470965 -13.470965 0.0065890902 0.0041926601 0.0040519095 0.011522701 -13.470965 0 471200 -13.470965 -13.470965 -0.0011967241 -0.002100277 -0.0015371705 4.7275028e-05 -13.470965 0 471300 -13.470965 -13.470965 -3.8601511e-05 1.8474715e-05 3.4762576e-06 -0.00013775551 -13.470965 0 471387 -13.470965 -13.470965 3.9297561e-08 -4.2730834e-06 3.4433167e-07 4.0466444e-06 -13.470965 0 Loop time of 4.69001 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4703190352 -13.4709650759 -13.4709650759 Force two-norm initial, final = 0.107289 3.56784e-08 Force max component initial, final = 0.104381 1.38604e-08 Final line search alpha, max atom move = 0.5 6.93022e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5206 | 4.5206 | 4.5206 | 0.0 | 96.39 Neigh | 0.032073 | 0.032073 | 0.032073 | 0.0 | 0.68 Comm | 0.035522 | 0.035522 | 0.035522 | 0.0 | 0.76 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.02 Other | | 0.1009 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 471387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471387 -13.477312 -13.477312 -10.002168 2.2811633 -3.0601115 -29.227556 -13.477312 0 471400 -13.477752 -13.477752 -4.0708105 -7.1950473 -7.3935233 2.3761391 -13.477752 0 471500 -13.477836 -13.477836 0.040047141 -1.6540473 1.3151498 0.4590389 -13.477836 0 471600 -13.477851 -13.477851 -0.037697648 -0.0034061843 0.039981862 -0.14966862 -13.477851 0 471700 -13.477851 -13.477851 0.020020731 0.15585037 0.043722001 -0.13951018 -13.477851 0 471800 -13.477851 -13.477851 -5.7311196e-05 -0.00057020753 -0.00064638311 0.0010446571 -13.477851 0 471900 -13.477851 -13.477851 2.430106e-06 -4.2647702e-05 7.9228707e-06 4.2015149e-05 -13.477851 0 472000 -13.477851 -13.477851 -9.7200923e-07 -2.0359137e-06 -1.90023e-06 1.020116e-06 -13.477851 0 472100 -13.477851 -13.477851 8.7098755e-08 2.4360163e-08 1.0970629e-07 1.2722981e-07 -13.477851 0 472200 -13.477851 -13.477851 2.09465e-09 1.6575671e-09 8.8112558e-09 -4.1848728e-09 -13.477851 0 472257 -13.477851 -13.477851 -5.4468305e-10 -2.5324513e-09 3.7622105e-09 -2.8638084e-09 -13.477851 0 Loop time of 5.70962 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4773117895 -13.47785096 -13.47785096 Force two-norm initial, final = 0.0975475 2.3828e-11 Force max component initial, final = 0.0948172 1.22014e-11 Final line search alpha, max atom move = 1 1.22014e-11 Iterations, force evaluations = 870 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5104 | 5.5104 | 5.5104 | 0.0 | 96.51 Neigh | 0.032765 | 0.032765 | 0.032765 | 0.0 | 0.57 Comm | 0.042919 | 0.042919 | 0.042919 | 0.0 | 0.75 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.02 Other | | 0.1224 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 32 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 : 472257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472257 -13.482713 -13.482713 -7.4953487 1.7048351 -2.310997 -21.879884 -13.482713 0 472300 -13.483001 -13.483001 1.0722299 -0.471383 2.7255279 0.96254485 -13.483001 0 472400 -13.483016 -13.483016 -0.0052655715 -0.0014985975 -0.014754851 0.00045673418 -13.483016 0 472500 -13.483016 -13.483016 -0.010787828 -0.028242502 0.0053452905 -0.0094662723 -13.483016 0 472600 -13.483016 -13.483016 -0.0018571066 0.0011348952 -0.0066147522 -9.1462701e-05 -13.483016 0 472700 -13.483016 -13.483016 0.00046689764 -0.0043832526 -0.00083601241 0.0066199579 -13.483016 0 472800 -13.483016 -13.483016 2.9243234e-05 1.2422112e-05 -3.0178787e-06 7.832547e-05 -13.483016 0 472900 -13.483016 -13.483016 2.6308928e-06 2.100369e-06 2.2310944e-06 3.5612149e-06 -13.483016 0 473000 -13.483016 -13.483016 1.3265999e-07 1.4654747e-07 1.2132222e-07 1.3011029e-07 -13.483016 0 473100 -13.483016 -13.483016 7.7446922e-07 6.0859425e-07 8.7788982e-07 8.3692358e-07 -13.483016 0 473200 -13.483016 -13.483016 1.4704008e-07 1.7224667e-07 -5.1804054e-08 3.2067762e-07 -13.483016 0 473284 -13.483016 -13.483016 1.2856631e-07 1.4169726e-07 1.1556716e-07 1.284345e-07 -13.483016 0 Loop time of 6.71921 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4827125877 -13.4830156159 -13.4830156159 Force two-norm initial, final = 0.0730533 1.06491e-09 Force max component initial, final = 0.0709541 4.59329e-10 Final line search alpha, max atom move = 1 4.59329e-10 Iterations, force evaluations = 1027 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5039 | 6.5039 | 6.5039 | 0.0 | 96.80 Neigh | 0.022643 | 0.022643 | 0.022643 | 0.0 | 0.34 Comm | 0.04883 | 0.04883 | 0.04883 | 0.0 | 0.73 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.02 Other | | 0.1424 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 473284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473284 -13.485265 -13.485265 -3.4787069 1.0408627 -1.1631359 -10.313847 -13.485265 0 473300 -13.485319 -13.485319 -1.7647198 -1.3518634 -2.9609184 -0.98137769 -13.485319 0 473400 -13.485328 -13.485328 -0.055156133 0.04152461 -0.083620169 -0.12337284 -13.485328 0 473500 -13.485328 -13.485328 0.002909885 -0.0092455673 0.016149478 0.0018257442 -13.485328 0 473600 -13.485328 -13.485328 0.0024869587 0.0011371406 0.0014813611 0.0048423744 -13.485328 0 473644 -13.485328 -13.485328 -3.227507e-07 -2.2744404e-05 8.1939876e-06 1.3582165e-05 -13.485328 0 Loop time of 2.3212 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4852649505 -13.4853277824 -13.4853277824 Force two-norm initial, final = 0.0344925 6.24502e-07 Force max component initial, final = 0.0334378 1.31852e-07 Final line search alpha, max atom move = 0.5 6.59261e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2414 | 2.2414 | 2.2414 | 0.0 | 96.56 Neigh | 0.01312 | 0.01312 | 0.01312 | 0.0 | 0.57 Comm | 0.017249 | 0.017249 | 0.017249 | 0.0 | 0.74 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.02 Other | | 0.04896 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48333 ave 48333 max 48333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48333 Ave neighs/atom = 416.664 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 : 473644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473644 -13.48414 -13.48414 1.791271 -0.021306696 0.19815444 5.1969653 -13.48414 0 473700 -13.484154 -13.484154 0.082617315 0.32465312 0.13367669 -0.21047786 -13.484154 0 473800 -13.484155 -13.484155 0.057564595 0.064017937 -0.040413478 0.14908933 -13.484155 0 473900 -13.484155 -13.484155 0.015273032 -0.039892377 0.066046404 0.019665069 -13.484155 0 474000 -13.484155 -13.484155 0.0037853261 0.0033245748 0.065845524 -0.05781412 -13.484155 0 474100 -13.484155 -13.484155 0.0029275431 0.0073652215 -0.0012420428 0.0026594507 -13.484155 0 474200 -13.484155 -13.484155 0.0022244369 0.0034723379 -0.0010053318 0.0042063047 -13.484155 0 474300 -13.484155 -13.484155 0.00047958505 -0.00030832318 0.00094171253 0.0008053658 -13.484155 0 474353 -13.484155 -13.484155 1.927992e-07 3.8074611e-06 5.261611e-06 -8.4906745e-06 -13.484155 0 Loop time of 4.61389 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4841396356 -13.4841554364 -13.4841554364 Force two-norm initial, final = 0.0172215 1.00629e-07 Force max component initial, final = 0.0168467 2.93476e-08 Final line search alpha, max atom move = 0.5 1.46738e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4758 | 4.4758 | 4.4758 | 0.0 | 97.01 Neigh | 0.0063968 | 0.0063968 | 0.0063968 | 0.0 | 0.14 Comm | 0.032759 | 0.032759 | 0.032759 | 0.0 | 0.71 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.02 Other | | 0.09801 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48357 ave 48357 max 48357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48357 Ave neighs/atom = 416.871 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 : 474353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474353 -13.479556 -13.479556 7.1208019 -0.95321695 1.6429244 20.672698 -13.479556 0 474400 -13.479765 -13.479765 -1.1052057 -0.58673013 -1.4260724 -1.3028145 -13.479765 0 474500 -13.479779 -13.479779 0.24935953 -0.15472819 0.63756615 0.26524065 -13.479779 0 474600 -13.479785 -13.479785 -0.19562312 0.12989871 -0.03973722 -0.67703084 -13.479785 0 474700 -13.479788 -13.479788 0.04216414 0.029189517 0.065009372 0.032293532 -13.479788 0 474800 -13.479788 -13.479788 -0.00047833485 0.00064283455 0.00026483267 -0.0023426718 -13.479788 0 474900 -13.479788 -13.479788 0.00030503605 -0.00024662236 -3.3841019e-06 0.0011651146 -13.479788 0 475000 -13.479788 -13.479788 -6.1483679e-05 0.0002747613 0.00014355285 -0.00060276519 -13.479788 0 475059 -13.479788 -13.479788 -2.7675796e-08 1.1054978e-06 -1.3363765e-06 1.4785132e-07 -13.479788 0 Loop time of 4.61164 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4795559615 -13.4797881418 -13.4797881418 Force two-norm initial, final = 0.0686942 9.99987e-08 Force max component initial, final = 0.0670174 2.20594e-08 Final line search alpha, max atom move = 0.5 1.10297e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4673 | 4.4673 | 4.4673 | 0.0 | 96.87 Neigh | 0.010367 | 0.010367 | 0.010367 | 0.0 | 0.22 Comm | 0.033652 | 0.033652 | 0.033652 | 0.0 | 0.73 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.02 Other | | 0.09939 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48373 ave 48373 max 48373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48373 Ave neighs/atom = 417.009 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 : 475059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475059 -13.4727 -13.4727 10.900425 -1.875362 2.7060785 31.87056 -13.4727 0 475100 -13.47321 -13.47321 -1.5731542 -2.3104404 -0.37513189 -2.0338903 -13.47321 0 475200 -13.473235 -13.473235 0.10733402 0.09007371 0.29633274 -0.064404384 -13.473235 0 475300 -13.473236 -13.473236 0.047290261 0.16441349 0.047242501 -0.069785205 -13.473236 0 475400 -13.473236 -13.473236 0.0066813837 0.016225139 0.04443242 -0.040613408 -13.473236 0 475500 -13.473236 -13.473236 0.0073025126 0.0026426909 0.011807975 0.0074568714 -13.473236 0 475600 -13.473236 -13.473236 -0.00053970811 0.0014052002 -0.0011758135 -0.001848511 -13.473236 0 475700 -13.473236 -13.473236 -0.00028426869 -0.0012343637 -0.00050742862 0.00088898623 -13.473236 0 475774 -13.473236 -13.473236 0.00053693667 0.0005691997 0.00052767777 0.00051393253 -13.473236 0 Loop time of 4.62089 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.472700271 -13.4732356554 -13.4732356554 Force two-norm initial, final = 0.106061 3.45469e-06 Force max component initial, final = 0.103342 1.84656e-06 Final line search alpha, max atom move = 1 1.84656e-06 Iterations, force evaluations = 715 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4677 | 4.4677 | 4.4677 | 0.0 | 96.68 Neigh | 0.01868 | 0.01868 | 0.01868 | 0.0 | 0.40 Comm | 0.034212 | 0.034212 | 0.034212 | 0.0 | 0.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.09938 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 475774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475774 -13.464947 -13.464947 12.561376 -3.1478313 3.2272176 37.604741 -13.464947 0 475800 -13.465592 -13.465592 2.5869593 2.6345328 1.7773783 3.3489668 -13.465592 0 475900 -13.465661 -13.465661 0.11107784 -0.32964973 0.53506115 0.12782211 -13.465661 0 476000 -13.465675 -13.465675 -0.031472795 -0.027295654 -0.032733991 -0.034388739 -13.465675 0 476100 -13.465675 -13.465675 0.006230957 -0.00091139395 -0.0042530372 0.023857302 -13.465675 0 476200 -13.465675 -13.465675 0.0017560165 0.0016665745 0.001651667 0.0019498078 -13.465675 0 476300 -13.465675 -13.465675 0.00075889493 0.0031385058 0.0018918289 -0.0027536499 -13.465675 0 476400 -13.465675 -13.465675 0.0008953098 0.00046674693 0.0011280592 0.0010911233 -13.465675 0 476500 -13.465675 -13.465675 5.46608e-06 3.5348798e-05 5.2700107e-05 -7.1650665e-05 -13.465675 0 476543 -13.465675 -13.465675 2.5026185e-06 2.4960031e-06 2.1368238e-06 2.8750287e-06 -13.465675 0 Loop time of 5.06219 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4649471133 -13.4656746654 -13.4656746654 Force two-norm initial, final = 0.125398 1.80068e-08 Force max component initial, final = 0.121978 9.32506e-09 Final line search alpha, max atom move = 0.5 4.66253e-09 Iterations, force evaluations = 769 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8711 | 4.8711 | 4.8711 | 0.0 | 96.22 Neigh | 0.042649 | 0.042649 | 0.042649 | 0.0 | 0.84 Comm | 0.038978 | 0.038978 | 0.038978 | 0.0 | 0.77 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.02 Other | | 0.1085 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 476543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476543 -13.457265 -13.457265 13.095923 -3.290482 3.1360014 39.442248 -13.457265 0 476600 -13.458007 -13.458007 -1.0186229 0.070944833 -2.688412 -0.43840163 -13.458007 0 476700 -13.458033 -13.458033 0.10261085 0.069240464 0.17340979 0.06518229 -13.458033 0 476800 -13.458034 -13.458034 0.04950953 0.38985524 -0.17303637 -0.068290275 -13.458034 0 476900 -13.458035 -13.458035 -0.17249065 -0.24752046 -0.10537833 -0.16457315 -13.458035 0 477000 -13.458035 -13.458035 -0.0039973133 -0.0067000401 -0.0033031204 -0.0019887795 -13.458035 0 477100 -13.458035 -13.458035 -0.00019058127 -0.00033160745 -0.00017260009 -6.7536269e-05 -13.458035 0 477200 -13.458035 -13.458035 -7.1870799e-05 -9.6401665e-05 -0.0001368782 1.7667471e-05 -13.458035 0 477249 -13.458035 -13.458035 -3.9279358e-09 1.1590597e-07 -2.2150148e-07 9.381171e-08 -13.458035 0 Loop time of 4.53369 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.457265181 -13.4580346771 -13.4580346771 Force two-norm initial, final = 0.131388 2.27017e-08 Force max component initial, final = 0.127991 5.28164e-09 Final line search alpha, max atom move = 0.5 2.64082e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3728 | 4.3728 | 4.3728 | 0.0 | 96.45 Neigh | 0.028363 | 0.028363 | 0.028363 | 0.0 | 0.63 Comm | 0.034454 | 0.034454 | 0.034454 | 0.0 | 0.76 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.02 Other | | 0.09712 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 477249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477249 -13.450236 -13.450236 12.159653 -3.5502351 2.9815335 37.04766 -13.450236 0 477300 -13.450885 -13.450885 -0.41293381 -0.38668007 -0.76607439 -0.086046967 -13.450885 0 477400 -13.450915 -13.450915 0.060080255 0.018201606 0.095976692 0.066062467 -13.450915 0 477500 -13.450916 -13.450916 -0.020372126 -0.10252124 -0.011203537 0.052608401 -13.450916 0 477600 -13.450916 -13.450916 -0.0020963359 -0.0020363803 -0.0021049019 -0.0021477255 -13.450916 0 477700 -13.450916 -13.450916 0.00047082224 0.00051066492 0.00043890113 0.00046290068 -13.450916 0 477765 -13.450916 -13.450916 -7.378754e-05 -0.00010877069 -3.8151101e-05 -7.4440827e-05 -13.450916 0 Loop time of 3.39218 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4502360744 -13.4509158423 -13.4509158423 Force two-norm initial, final = 0.123587 5.44013e-07 Force max component initial, final = 0.120274 3.53302e-07 Final line search alpha, max atom move = 1 3.53302e-07 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2685 | 3.2685 | 3.2685 | 0.0 | 96.35 Neigh | 0.024463 | 0.024463 | 0.024463 | 0.0 | 0.72 Comm | 0.025919 | 0.025919 | 0.025919 | 0.0 | 0.76 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.02 Other | | 0.07267 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 477765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477765 -13.4441 -13.4441 10.957531 -3.1100551 2.6653836 33.317265 -13.4441 0 477800 -13.444608 -13.444608 0.1309549 -0.0088795037 1.2182862 -0.81654196 -13.444608 0 477900 -13.444644 -13.444644 0.051288967 0.015402549 0.089125772 0.049338581 -13.444644 0 478000 -13.444645 -13.444645 0.0034486035 0.003816705 0.0037648582 0.0027642472 -13.444645 0 478100 -13.444645 -13.444645 0.00021272467 0.0010033857 -2.7632767e-05 -0.00033757897 -13.444645 0 478200 -13.444645 -13.444645 4.1629075e-05 5.4288465e-06 1.3359195e-05 0.00010609918 -13.444645 0 478300 -13.444645 -13.444645 -2.0163308e-05 3.6189065e-05 -3.4502087e-07 -9.6333969e-05 -13.444645 0 478400 -13.444645 -13.444645 5.6891492e-08 -1.0626857e-06 -7.617687e-07 1.9951289e-06 -13.444645 0 478475 -13.444645 -13.444645 -2.525567e-07 -2.1420455e-07 -2.3017425e-07 -3.132913e-07 -13.444645 0 Loop time of 4.49133 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4441001769 -13.444644597 -13.444644597 Force two-norm initial, final = 0.111083 1.88366e-09 Force max component initial, final = 0.108209 1.01749e-09 Final line search alpha, max atom move = 1 1.01749e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.335 | 4.335 | 4.335 | 0.0 | 96.52 Neigh | 0.02569 | 0.02569 | 0.02569 | 0.0 | 0.57 Comm | 0.033839 | 0.033839 | 0.033839 | 0.0 | 0.75 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.02 Other | | 0.09583 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 27 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 : 478475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478475 -13.438984 -13.438984 9.0188299 -2.9725903 2.170919 27.858161 -13.438984 0 478500 -13.439334 -13.439334 -4.2075305 -1.337854 -5.6338716 -5.6508658 -13.439334 0 478600 -13.439372 -13.439372 0.0062712096 0.026494484 0.02991017 -0.037591025 -13.439372 0 478700 -13.439372 -13.439372 0.024761293 0.017776357 -0.028053461 0.084560983 -13.439372 0 478800 -13.439372 -13.439372 0.00014407918 0.00076768307 0.000583611 -0.00091905653 -13.439372 0 478900 -13.439372 -13.439372 -0.0025891249 -0.0069326149 0.0070898119 -0.0079245716 -13.439372 0 479000 -13.439372 -13.439372 0.00017410441 0.001620377 -0.0013294227 0.00023135887 -13.439372 0 479100 -13.439372 -13.439372 9.0491584e-05 -0.00081774637 0.00087407776 0.00021514336 -13.439372 0 479181 -13.439372 -13.439372 -5.5097296e-08 3.2116181e-09 -2.3386471e-07 6.5361209e-08 -13.439372 0 Loop time of 4.55234 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4389844471 -13.4393722731 -13.4393722731 Force two-norm initial, final = 0.0930255 9.69843e-08 Force max component initial, final = 0.090514 2.16289e-08 Final line search alpha, max atom move = 0.5 1.08145e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4025 | 4.4025 | 4.4025 | 0.0 | 96.71 Neigh | 0.018352 | 0.018352 | 0.018352 | 0.0 | 0.40 Comm | 0.033355 | 0.033355 | 0.033355 | 0.0 | 0.73 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.02 Other | | 0.09718 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 479181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479181 -13.434901 -13.434901 7.2528513 -2.4351301 1.7156377 22.478046 -13.434901 0 479200 -13.435125 -13.435125 -0.70357757 -2.4549886 0.30777102 0.036484873 -13.435125 0 479300 -13.435152 -13.435152 0.022524245 0.059651494 0.10852716 -0.10060592 -13.435152 0 479400 -13.435153 -13.435153 0.066116982 -0.074044068 0.082312693 0.19008232 -13.435153 0 479500 -13.435154 -13.435154 -0.15624699 -0.15143102 -0.28745438 -0.029855555 -13.435154 0 479600 -13.435154 -13.435154 -0.00085482385 -0.0013909558 -0.0013664987 0.00019298288 -13.435154 0 479700 -13.435154 -13.435154 -0.00051786187 -0.00058558218 -0.00067016839 -0.00029783503 -13.435154 0 479800 -13.435154 -13.435154 -0.0011664885 -0.0024031216 -0.0016974114 0.00060106741 -13.435154 0 479893 -13.435154 -13.435154 -1.4193431e-06 -1.6846344e-06 1.7384208e-06 -4.3118156e-06 -13.435154 0 Loop time of 4.52482 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4349009628 -13.4351538704 -13.4351538704 Force two-norm initial, final = 0.0750519 2.6082e-07 Force max component initial, final = 0.0730578 6.98437e-08 Final line search alpha, max atom move = 0.5 3.49218e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3724 | 4.3724 | 4.3724 | 0.0 | 96.63 Neigh | 0.021924 | 0.021924 | 0.021924 | 0.0 | 0.48 Comm | 0.033387 | 0.033387 | 0.033387 | 0.0 | 0.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.02 Other | | 0.09626 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 479893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479893 -13.431855 -13.431855 5.4667829 -1.840599 1.2964423 16.944505 -13.431855 0 479900 -13.431949 -13.431949 -0.092770186 -0.57732501 -0.13912775 0.43814219 -13.431949 0 480000 -13.431998 -13.431998 -0.61483136 -0.90819228 -0.32568217 -0.61061962 -13.431998 0 480100 -13.431998 -13.431998 0.034546748 0.10131506 0.041355112 -0.039029932 -13.431998 0 480200 -13.431998 -13.431998 0.0077402792 -0.0013984912 0.0097576861 0.014861643 -13.431998 0 480300 -13.431998 -13.431998 -0.00066742063 0.0003056686 -0.0010889543 -0.0012189762 -13.431998 0 480400 -13.431998 -13.431998 -5.891982e-07 -1.4408731e-06 4.0089076e-06 -4.335629e-06 -13.431998 0 480500 -13.431998 -13.431998 1.1695926e-06 2.0012622e-06 1.9223736e-06 -4.1485787e-07 -13.431998 0 480600 -13.431998 -13.431998 1.1158596e-09 -9.0964431e-09 3.2059715e-08 -1.9615693e-08 -13.431998 0 480606 -13.431998 -13.431998 2.2162998e-10 2.159718e-09 2.1795444e-09 -3.6743724e-09 -13.431998 0 Loop time of 4.57844 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4318546657 -13.4319984359 -13.4319984359 Force two-norm initial, final = 0.056564 2.35518e-11 Force max component initial, final = 0.0550879 1.19456e-11 Final line search alpha, max atom move = 0.5 5.97282e-12 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4322 | 4.4322 | 4.4322 | 0.0 | 96.81 Neigh | 0.012964 | 0.012964 | 0.012964 | 0.0 | 0.28 Comm | 0.034029 | 0.034029 | 0.034029 | 0.0 | 0.74 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.02 Other | | 0.0983 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48079 ave 48079 max 48079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48079 Ave neighs/atom = 414.474 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 : 480606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480606 -13.429834 -13.429834 3.5665078 -1.2443305 0.81308966 11.130764 -13.429834 0 480700 -13.429894 -13.429894 -0.16942487 -0.5925082 0.3880828 -0.3038492 -13.429894 0 480800 -13.429897 -13.429897 -0.014176831 -0.049576396 0.39055332 -0.38350742 -13.429897 0 480900 -13.429897 -13.429897 -0.025323278 0.016898637 -0.031793954 -0.061074516 -13.429897 0 481000 -13.429897 -13.429897 0.020058875 0.025077191 0.016684385 0.01841505 -13.429897 0 481100 -13.429897 -13.429897 -0.00058565293 0.0055928726 -0.0029738345 -0.004375997 -13.429897 0 481200 -13.429897 -13.429897 0.00056153181 -0.0011608443 0.0012334387 0.0016120011 -13.429897 0 481300 -13.429897 -13.429897 -0.00051856426 0.00020737975 -0.00077658362 -0.0009864889 -13.429897 0 481400 -13.429897 -13.429897 -8.267622e-05 -1.7519578e-06 -6.6993015e-05 -0.00017928369 -13.429897 0 481500 -13.429897 -13.429897 -2.6437372e-05 -1.9976256e-06 -2.5949522e-05 -5.1364968e-05 -13.429897 0 481600 -13.429897 -13.429897 6.7298476e-07 -1.0708498e-06 2.2939377e-06 7.958664e-07 -13.429897 0 481689 -13.429897 -13.429897 7.1347669e-07 1.6232066e-06 -2.0214537e-07 7.1936889e-07 -13.429897 0 Loop time of 6.941 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4298336841 -13.429897377 -13.429897377 Force two-norm initial, final = 0.0371718 6.93252e-09 Force max component initial, final = 0.0361947 5.27912e-09 Final line search alpha, max atom move = 0.5 2.63956e-09 Iterations, force evaluations = 1083 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7315 | 6.7315 | 6.7315 | 0.0 | 96.98 Neigh | 0.0074463 | 0.0074463 | 0.0074463 | 0.0 | 0.11 Comm | 0.050469 | 0.050469 | 0.050469 | 0.0 | 0.73 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.02 Other | | 0.1502 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 481689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481689 -13.428828 -13.428828 1.8495466 -0.56581695 0.49509047 5.6193662 -13.428828 0 481700 -13.428841 -13.428841 0.21776703 0.26031921 0.32357536 0.069406519 -13.428841 0 481800 -13.428844 -13.428844 0.0022960799 0.037840888 0.07045339 -0.10140604 -13.428844 0 481900 -13.428844 -13.428844 -0.01690235 -0.012122881 -0.013339943 -0.025244228 -13.428844 0 482000 -13.428844 -13.428844 -0.0051923005 -0.01554432 -0.0008680265 0.00083544464 -13.428844 0 482100 -13.428844 -13.428844 -0.0031315739 9.6295897e-06 -0.0015752756 -0.0078290758 -13.428844 0 482200 -13.428844 -13.428844 -4.792513e-05 0.00026150825 0.00047087995 -0.00087616359 -13.428844 0 482300 -13.428844 -13.428844 0.0003111405 0.00061073293 0.00047887308 -0.00015618452 -13.428844 0 482400 -13.428844 -13.428844 0.00076024299 0.00098226897 0.00075229244 0.00054616755 -13.428844 0 482418 -13.428844 -13.428844 -3.3927935e-07 -2.5011051e-05 -1.6498584e-05 4.0491796e-05 -13.428844 0 Loop time of 4.69864 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4288278902 -13.4288442726 -13.4288442726 Force two-norm initial, final = 0.0187637 2.39357e-07 Force max component initial, final = 0.0182755 1.31689e-07 Final line search alpha, max atom move = 0.5 6.58445e-08 Iterations, force evaluations = 729 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5572 | 4.5572 | 4.5572 | 0.0 | 96.99 Neigh | 0.0050476 | 0.0050476 | 0.0050476 | 0.0 | 0.11 Comm | 0.034079 | 0.034079 | 0.034079 | 0.0 | 0.73 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.02 Other | | 0.1013 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 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 : 482418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482418 -13.428822 -13.428822 0.11598076 0.13820916 0.012311328 0.19742179 -13.428822 0 482500 -13.428822 -13.428822 -0.0011649682 -0.0033765876 -0.00023398067 0.0001156636 -13.428822 0 482600 -13.428822 -13.428822 -0.0006225257 0.00021593155 -0.0019607644 -0.0001227443 -13.428822 0 482700 -13.428822 -13.428822 -0.00040997788 -0.00066207786 -7.8031513e-05 -0.00048982428 -13.428822 0 482773 -13.428822 -13.428822 -2.6889457e-08 2.0080587e-06 -1.0147365e-06 -1.0739906e-06 -13.428822 0 Loop time of 2.30679 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4288223779 -13.4288223958 -13.4288223958 Force two-norm initial, final = 0.000791916 9.90404e-08 Force max component initial, final = 0.00064211 2.06462e-08 Final line search alpha, max atom move = 0.5 1.03231e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2399 | 2.2399 | 2.2399 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016634 | 0.016634 | 0.016634 | 0.0 | 0.72 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.02 Other | | 0.04978 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482773 -13.429818 -13.429818 -1.7479883 0.45818885 -0.4156087 -5.2865449 -13.429818 0 482800 -13.429832 -13.429832 -0.036514062 -0.072785228 -0.034520876 -0.0022360804 -13.429832 0 482900 -13.429833 -13.429833 -0.04751482 -0.063956377 -0.022290967 -0.056297117 -13.429833 0 483000 -13.429833 -13.429833 -0.0050544277 -0.0014324456 -0.0082131865 -0.0055176511 -13.429833 0 483100 -13.429833 -13.429833 -0.0023675254 -0.0013753698 -0.0048140015 -0.0009132049 -13.429833 0 483128 -13.429833 -13.429833 -4.3209282e-06 -6.9634884e-06 -3.2460555e-06 -2.7532408e-06 -13.429833 0 Loop time of 2.23578 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4298181268 -13.4298326521 -13.4298326521 Force two-norm initial, final = 0.0176036 7.48428e-07 Force max component initial, final = 0.0171944 1.40023e-07 Final line search alpha, max atom move = 0.5 7.00117e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1692 | 2.1692 | 2.1692 | 0.0 | 97.02 Neigh | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 0.07 Comm | 0.016253 | 0.016253 | 0.016253 | 0.0 | 0.73 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.02 Other | | 0.04822 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 483128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483128 -13.431827 -13.431827 -3.2930842 1.140211 -0.75386546 -10.265598 -13.431827 0 483200 -13.431885 -13.431885 0.34341001 0.32011222 0.21809786 0.49201994 -13.431885 0 483300 -13.431885 -13.431885 0.033877687 0.029331439 0.052290337 0.020011284 -13.431885 0 483400 -13.431885 -13.431885 0.013574921 0.0080492801 0.030606148 0.0020693354 -13.431885 0 483500 -13.431885 -13.431885 -0.023283457 -0.013886905 -0.044771058 -0.011192407 -13.431885 0 483600 -13.431885 -13.431885 0.013789961 0.021288524 0.008197586 0.011883775 -13.431885 0 483700 -13.431885 -13.431885 -0.0015947833 -0.00099791179 0.00038476097 -0.004171199 -13.431885 0 483800 -13.431885 -13.431885 0.00046458417 -0.0036661333 0.0021389193 0.0029209665 -13.431885 0 483900 -13.431885 -13.431885 0.00018631413 0.0012984812 0.00038426995 -0.0011238088 -13.431885 0 484000 -13.431885 -13.431885 0.00011786736 0.00015104464 0.00025745025 -5.4892815e-05 -13.431885 0 484100 -13.431885 -13.431885 2.132153e-06 3.1915913e-06 1.7621835e-06 1.4426841e-06 -13.431885 0 484189 -13.431885 -13.431885 -8.7939151e-13 5.8303898e-09 7.153803e-09 -1.2986831e-08 -13.431885 0 Loop time of 6.92043 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4318270159 -13.4318850088 -13.4318850088 Force two-norm initial, final = 0.0342796 6.20639e-11 Force max component initial, final = 0.0333863 4.22365e-11 Final line search alpha, max atom move = 0.5 2.11183e-11 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.71 | 6.71 | 6.71 | 0.0 | 96.96 Neigh | 0.0096028 | 0.0096028 | 0.0096028 | 0.0 | 0.14 Comm | 0.0503 | 0.0503 | 0.0503 | 0.0 | 0.73 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.02 Other | | 0.1491 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484189 -13.434855 -13.434855 -4.8621075 1.7176218 -1.0862228 -15.217722 -13.434855 0 484200 -13.43496 -13.43496 -0.89813858 -0.57764681 -1.3492891 -0.76747986 -13.43496 0 484300 -13.43498 -13.43498 0.32303307 0.26209796 0.39486189 0.31213937 -13.43498 0 484400 -13.434982 -13.434982 -0.086627542 -0.026771878 0.15504707 -0.38815782 -13.434982 0 484500 -13.434984 -13.434984 0.16705645 0.11924327 0.31009866 0.071827408 -13.434984 0 484600 -13.434985 -13.434985 -0.0013232676 -0.004770881 -0.0097368008 0.010537879 -13.434985 0 484700 -13.434985 -13.434985 0.0017801496 0.0072913896 0.0031997713 -0.0051507123 -13.434985 0 484800 -13.434985 -13.434985 -0.0020162508 -0.0026569403 -0.0038223342 0.00043052228 -13.434985 0 484900 -13.434985 -13.434985 1.3824211e-05 -1.5145094e-05 2.0176806e-05 3.644092e-05 -13.434985 0 484925 -13.434985 -13.434985 -9.7770701e-07 -3.8125288e-06 7.963285e-06 -7.0838772e-06 -13.434985 0 Loop time of 4.74099 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4348550155 -13.434985133 -13.434985133 Force two-norm initial, final = 0.0508186 2.94941e-07 Force max component initial, final = 0.0494851 6.66236e-08 Final line search alpha, max atom move = 0.5 3.33118e-08 Iterations, force evaluations = 736 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5958 | 4.5958 | 4.5958 | 0.0 | 96.94 Neigh | 0.0089624 | 0.0089624 | 0.0089624 | 0.0 | 0.19 Comm | 0.034023 | 0.034023 | 0.034023 | 0.0 | 0.72 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.02 Other | | 0.1011 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 484925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484925 -13.438917 -13.438917 -6.3454707 2.1499057 -1.3751651 -19.811153 -13.438917 0 485000 -13.43914 -13.43914 0.03098651 0.28098623 -0.46366352 0.27563681 -13.43914 0 485100 -13.439145 -13.439145 0.00076528547 -0.02444953 -0.049144626 0.075890013 -13.439145 0 485200 -13.439145 -13.439145 -0.047969831 -0.09447708 -0.029449288 -0.019983124 -13.439145 0 485300 -13.439145 -13.439145 0.0025927745 0.00074551795 0.0065654708 0.0004673347 -13.439145 0 485400 -13.439145 -13.439145 -0.0029695284 0.0016809655 -0.011152319 0.00056276848 -13.439145 0 485500 -13.439145 -13.439145 0.00060713379 -0.00030626159 -3.1257246e-05 0.0021589202 -13.439145 0 485600 -13.439145 -13.439145 0.00039675074 -0.00016058195 0.0017528291 -0.00040199498 -13.439145 0 485656 -13.439145 -13.439145 -6.7378073e-07 5.2398217e-06 -4.6784991e-05 3.9523827e-05 -13.439145 0 Loop time of 4.78065 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4389172689 -13.4391450574 -13.4391450574 Force two-norm initial, final = 0.0661343 6.87705e-07 Force max component initial, final = 0.0644088 1.52067e-07 Final line search alpha, max atom move = 0.5 7.60336e-08 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6257 | 4.6257 | 4.6257 | 0.0 | 96.76 Neigh | 0.017422 | 0.017422 | 0.017422 | 0.0 | 0.36 Comm | 0.034811 | 0.034811 | 0.034811 | 0.0 | 0.73 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.02 Other | | 0.1018 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 485656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485656 -13.444014 -13.444014 -7.9599788 2.3829003 -1.8671992 -24.395638 -13.444014 0 485700 -13.444343 -13.444343 -4.2218105 -8.4430715 -3.8191251 -0.40323493 -13.444343 0 485800 -13.444362 -13.444362 0.092858038 0.2125756 0.082202287 -0.01620377 -13.444362 0 485900 -13.444363 -13.444363 0.13827171 0.14635107 0.12548781 0.14297627 -13.444363 0 486000 -13.444363 -13.444363 0.040598974 0.042960675 0.023393014 0.055443232 -13.444363 0 486100 -13.444364 -13.444364 -0.041035634 -0.036330208 -0.075708229 -0.011068464 -13.444364 0 486200 -13.444364 -13.444364 0.010192328 0.012551511 0.01095522 0.0070702534 -13.444364 0 486300 -13.444364 -13.444364 -0.0060647115 -0.0082833568 -0.0025248565 -0.0073859211 -13.444364 0 486400 -13.444364 -13.444364 -0.0018301319 -0.0023582373 -0.0049114969 0.0017793383 -13.444364 0 486500 -13.444364 -13.444364 0.0028211853 0.0029291872 0.0017437675 0.0037906013 -13.444364 0 486600 -13.444364 -13.444364 -8.2724519e-05 0.0004185125 0.00043488462 -0.0011015707 -13.444364 0 486700 -13.444364 -13.444364 -0.00049962047 -0.000813504 -0.00050858079 -0.00017677661 -13.444364 0 486744 -13.444364 -13.444364 -1.2677317e-06 -4.1766685e-06 -1.7759044e-05 1.8132517e-05 -13.444364 0 Loop time of 7.13396 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.444014479 -13.4443635348 -13.4443635348 Force two-norm initial, final = 0.0813703 2.22569e-07 Force max component initial, final = 0.079292 5.8936e-08 Final line search alpha, max atom move = 0.5 2.9468e-08 Iterations, force evaluations = 1088 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9026 | 6.9026 | 6.9026 | 0.0 | 96.76 Neigh | 0.023774 | 0.023774 | 0.023774 | 0.0 | 0.33 Comm | 0.05251 | 0.05251 | 0.05251 | 0.0 | 0.74 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.02 Other | | 0.1536 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 26 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 : 486744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486744 -13.450104 -13.450104 -9.2541313 2.6390631 -2.1174727 -28.283984 -13.450104 0 486800 -13.450565 -13.450565 -4.7332497 -3.1950073 -8.5995365 -2.4052052 -13.450565 0 486900 -13.450581 -13.450581 -0.16788787 0.083520621 -0.36428479 -0.22289946 -13.450581 0 487000 -13.450583 -13.450583 -0.071251603 -0.086296693 0.16885441 -0.29631252 -13.450583 0 487100 -13.450584 -13.450584 -0.030301716 -0.16510635 0.062641906 0.011559295 -13.450584 0 487200 -13.450586 -13.450586 0.00044279172 -0.00029209426 0.00053100806 0.0010894614 -13.450586 0 487300 -13.450586 -13.450586 2.8769286e-05 0.00015856896 3.4937005e-05 -0.0001071981 -13.450586 0 487400 -13.450586 -13.450586 2.7337688e-05 1.4605109e-05 3.5748013e-05 3.1659943e-05 -13.450586 0 487482 -13.450586 -13.450586 -8.9699034e-09 3.809141e-07 -3.5659325e-07 -5.1230563e-08 -13.450586 0 Loop time of 4.79202 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4501040665 -13.4505861342 -13.4505861342 Force two-norm initial, final = 0.0942893 2.14859e-09 Force max component initial, final = 0.0918995 1.23709e-09 Final line search alpha, max atom move = 0.5 6.18545e-10 Iterations, force evaluations = 738 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6212 | 4.6212 | 4.6212 | 0.0 | 96.44 Neigh | 0.030071 | 0.030071 | 0.030071 | 0.0 | 0.63 Comm | 0.036974 | 0.036974 | 0.036974 | 0.0 | 0.77 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.02 Other | | 0.1028 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 487482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487482 -13.457063 -13.457063 -10.326991 2.806888 -2.4679489 -31.319911 -13.457063 0 487500 -13.457574 -13.457574 2.1877493 3.4075647 0.86580107 2.2898822 -13.457574 0 487600 -13.457663 -13.457663 0.10784217 0.28502711 -0.2029041 0.2414035 -13.457663 0 487700 -13.457664 -13.457664 0.0059113684 0.014700834 -0.0052201172 0.0082533886 -13.457664 0 487800 -13.457664 -13.457664 0.0039438297 0.015626538 -0.012089111 0.008294062 -13.457664 0 487900 -13.457664 -13.457664 0.00073492999 -0.0009434381 0.0030600861 8.8141979e-05 -13.457664 0 488000 -13.457664 -13.457664 0.002347861 -0.0029389184 0.010503449 -0.00052094742 -13.457664 0 488100 -13.457664 -13.457664 0.00055780747 -0.00047279036 0.0022002002 -5.3987443e-05 -13.457664 0 488194 -13.457664 -13.457664 -4.7788737e-06 1.7640385e-06 6.9572189e-06 -2.3057879e-05 -13.457664 0 Loop time of 4.67037 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4570627424 -13.4576637549 -13.4576637549 Force two-norm initial, final = 0.104405 1.26718e-06 Force max component initial, final = 0.101724 2.43801e-07 Final line search alpha, max atom move = 0.5 1.21901e-07 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5049 | 4.5049 | 4.5049 | 0.0 | 96.46 Neigh | 0.02882 | 0.02882 | 0.02882 | 0.0 | 0.62 Comm | 0.035251 | 0.035251 | 0.035251 | 0.0 | 0.75 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.02 Other | | 0.1005 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 32 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 : 488194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488194 -13.4646 -13.4646 -10.828379 2.841605 -2.5981029 -32.72864 -13.4646 0 488200 -13.46505 -13.46505 2.2489922 4.6813754 3.3213571 -1.2557559 -13.46505 0 488300 -13.465265 -13.465265 -0.15803058 0.042361972 0.20529466 -0.72174838 -13.465265 0 488400 -13.465271 -13.465271 -0.20254048 -0.20132401 -0.24372291 -0.16257452 -13.465271 0 488500 -13.465274 -13.465274 -0.041708369 0.080059342 -0.17806904 -0.027115408 -13.465274 0 488600 -13.465277 -13.465277 0.18697289 0.31129588 0.0918794 0.15774338 -13.465277 0 488700 -13.465277 -13.465277 -0.0013600385 -0.038294035 0.033365342 0.00084857772 -13.465277 0 488800 -13.465277 -13.465277 -0.043163756 -0.069563889 -0.021887693 -0.038039685 -13.465277 0 488900 -13.465277 -13.465277 -0.054490833 -0.049979475 -0.037280468 -0.076212556 -13.465277 0 489000 -13.465277 -13.465277 -0.00011558167 0.00057004017 -0.00085349107 -6.3294124e-05 -13.465277 0 489100 -13.465277 -13.465277 0.00074854816 0.0015846436 0.00012031482 0.00054068604 -13.465277 0 489200 -13.465277 -13.465277 -0.00021235815 0.00010013477 -0.00048302235 -0.00025418688 -13.465277 0 489254 -13.465277 -13.465277 4.3287979e-07 -5.0806925e-05 5.027517e-05 1.8303953e-06 -13.465277 0 Loop time of 6.82285 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4646003105 -13.4652770555 -13.4652770555 Force two-norm initial, final = 0.1091 3.43263e-07 Force max component initial, final = 0.106255 1.64855e-07 Final line search alpha, max atom move = 0.5 8.24275e-08 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.591 | 6.591 | 6.591 | 0.0 | 96.60 Neigh | 0.032964 | 0.032964 | 0.032964 | 0.0 | 0.48 Comm | 0.050784 | 0.050784 | 0.050784 | 0.0 | 0.74 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.02 Other | | 0.1467 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 36 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 : 489254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489254 -13.472198 -13.472198 -10.882124 2.3413897 -2.813067 -32.174695 -13.472198 0 489300 -13.47281 -13.47281 0.73127351 2.2014568 0.33743657 -0.34507283 -13.47281 0 489400 -13.472854 -13.472854 0.05777292 0.037254299 0.07751276 0.0585517 -13.472854 0 489500 -13.472854 -13.472854 0.030034698 0.043728984 0.01545609 0.030919021 -13.472854 0 489600 -13.472854 -13.472854 9.2084203e-05 0.0001290397 -0.0017744814 0.0019216943 -13.472854 0 489700 -13.472854 -13.472854 -0.00042239739 -0.00059374935 0.00016538495 -0.00083882776 -13.472854 0 489800 -13.472854 -13.472854 -0.00011615627 -0.00035374027 6.3005335e-05 -5.7733866e-05 -13.472854 0 489900 -13.472854 -13.472854 7.0695588e-07 -1.1649316e-06 2.3220652e-06 9.6373397e-07 -13.472854 0 489960 -13.472854 -13.472854 -6.2629562e-10 -6.910919e-07 6.8914818e-07 6.4838015e-11 -13.472854 0 Loop time of 4.71501 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4721980862 -13.4728544557 -13.4728544557 Force two-norm initial, final = 0.10719 3.82347e-09 Force max component initial, final = 0.104411 2.24142e-09 Final line search alpha, max atom move = 0.5 1.12071e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5357 | 4.5357 | 4.5357 | 0.0 | 96.20 Neigh | 0.040309 | 0.040309 | 0.040309 | 0.0 | 0.85 Comm | 0.036298 | 0.036298 | 0.036298 | 0.0 | 0.77 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.02 Other | | 0.1018 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489960 -13.478986 -13.478986 -9.4751766 1.8059134 -2.3369537 -27.894489 -13.478986 0 490000 -13.479447 -13.479447 -1.5391025 -0.29245784 -1.0117628 -3.313087 -13.479447 0 490100 -13.47948 -13.47948 0.06145246 0.18600724 0.25347183 -0.25512169 -13.47948 0 490200 -13.479482 -13.479482 0.10251588 0.15126952 0.030069693 0.12620842 -13.479482 0 490300 -13.479482 -13.479482 0.014151839 0.013045188 0.024137698 0.0052726308 -13.479482 0 490400 -13.479482 -13.479482 0.00021760856 0.00054958685 0.0003757023 -0.00027246347 -13.479482 0 490500 -13.479482 -13.479482 -0.0001429083 -0.00013352345 -6.5084529e-05 -0.00023011691 -13.479482 0 490600 -13.479482 -13.479482 3.4756071e-05 2.380948e-05 -1.6469724e-05 9.6928459e-05 -13.479482 0 490700 -13.479482 -13.479482 -1.0172002e-06 1.547103e-06 -2.8948332e-06 -1.7038705e-06 -13.479482 0 490704 -13.479482 -13.479482 1.496968e-07 -5.785406e-09 4.8562819e-08 4.06313e-07 -13.479482 0 Loop time of 4.82411 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4789864877 -13.4794821697 -13.4794821697 Force two-norm initial, final = 0.0928638 1.89032e-09 Force max component initial, final = 0.0904828 1.31807e-09 Final line search alpha, max atom move = 0.5 6.59037e-10 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6515 | 4.6515 | 4.6515 | 0.0 | 96.42 Neigh | 0.031658 | 0.031658 | 0.031658 | 0.0 | 0.66 Comm | 0.036716 | 0.036716 | 0.036716 | 0.0 | 0.76 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.02 Other | | 0.1033 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 36 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 : 490704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490704 -13.483757 -13.483757 -6.4925435 1.0947134 -1.4787081 -19.093636 -13.483757 0 490800 -13.483988 -13.483988 0.052233495 0.10125597 -0.012620858 0.068065377 -13.483988 0 490900 -13.483989 -13.483989 -0.079186511 -0.077566796 -0.061028684 -0.098964054 -13.483989 0 491000 -13.483989 -13.483989 0.0031931144 0.0024206761 0.00071118065 0.0064474864 -13.483989 0 491100 -13.483989 -13.483989 0.0001025432 -0.00019276799 -0.00031734514 0.00081774274 -13.483989 0 491200 -13.483989 -13.483989 -0.0011041492 -0.00083195652 -0.0011412305 -0.0013392606 -13.483989 0 491300 -13.483989 -13.483989 4.6515495e-05 5.4232661e-05 5.8663955e-05 2.6649867e-05 -13.483989 0 491400 -13.483989 -13.483989 1.7757858e-07 -2.5036697e-06 -9.2718892e-07 3.9635944e-06 -13.483989 0 491500 -13.483989 -13.483989 -4.7763671e-07 -3.3327749e-07 -3.2672102e-07 -7.7291161e-07 -13.483989 0 491511 -13.483989 -13.483989 1.1024556e-08 1.7754203e-08 2.2007526e-08 -6.6880605e-09 -13.483989 0 Loop time of 5.29552 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4837572984 -13.4839889173 -13.4839889173 Force two-norm initial, final = 0.063518 2.03255e-10 Force max component initial, final = 0.0619133 7.13483e-11 Final line search alpha, max atom move = 0.5 3.56742e-11 Iterations, force evaluations = 807 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1242 | 5.1242 | 5.1242 | 0.0 | 96.76 Neigh | 0.019371 | 0.019371 | 0.019371 | 0.0 | 0.37 Comm | 0.038506 | 0.038506 | 0.038506 | 0.0 | 0.73 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.02 Other | | 0.1124 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491511 -13.485327 -13.485327 -1.9698672 0.19905334 -0.23445297 -5.8742019 -13.485327 0 491600 -13.485348 -13.485348 0.0036957435 0.067012233 -0.1496093 0.0936843 -13.485348 0 491700 -13.485348 -13.485348 0.00041177745 -0.00025149649 0.003928558 -0.0024417292 -13.485348 0 491800 -13.485348 -13.485348 -1.3186275e-05 -0.0012475701 -3.518497e-05 0.0012431962 -13.485348 0 491900 -13.485348 -13.485348 -4.5238163e-05 -8.3942998e-05 -2.6126116e-05 -2.5645374e-05 -13.485348 0 492000 -13.485348 -13.485348 -2.6717043e-06 -1.0396905e-05 1.0897289e-05 -8.5154967e-06 -13.485348 0 492100 -13.485348 -13.485348 -3.1979908e-08 -5.3323857e-08 2.8595749e-08 -7.1211616e-08 -13.485348 0 492150 -13.485348 -13.485348 -5.2848005e-09 7.0031306e-09 4.58382e-09 -2.7441352e-08 -13.485348 0 Loop time of 4.06953 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4853270669 -13.4853482733 -13.4853482733 Force two-norm initial, final = 0.0194864 9.64422e-11 Force max component initial, final = 0.0190433 8.89627e-11 Final line search alpha, max atom move = 1 8.89627e-11 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9493 | 3.9493 | 3.9493 | 0.0 | 97.04 Neigh | 0.0032787 | 0.0032787 | 0.0032787 | 0.0 | 0.08 Comm | 0.029489 | 0.029489 | 0.029489 | 0.0 | 0.72 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.02 Other | | 0.08665 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 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 : 492150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492150 -13.483155 -13.483155 3.2877946 -0.9657457 1.1726016 9.6565278 -13.483155 0 492200 -13.483209 -13.483209 0.10176746 -0.0047860518 0.12416369 0.18592475 -13.483209 0 492300 -13.48321 -13.48321 0.013458356 0.010666343 0.021535804 0.0081729212 -13.48321 0 492400 -13.48321 -13.48321 0.0081275089 0.017081634 0.0047902621 0.0025106309 -13.48321 0 492500 -13.48321 -13.48321 0.0099955887 0.021470528 -0.010673858 0.019190096 -13.48321 0 492600 -13.48321 -13.48321 -0.00032937554 -0.00031059764 -0.0002613552 -0.00041617378 -13.48321 0 492688 -13.48321 -13.48321 -0.00051490548 -0.00023951906 3.4976604e-05 -0.001340174 -13.48321 0 Loop time of 3.50286 on 1 procs for 538 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 = -13.4831554717 -13.483210179 -13.483210179 Force two-norm initial, final = 0.0323556 4.42818e-06 Force max component initial, final = 0.031303 4.34422e-06 Final line search alpha, max atom move = 1 4.34422e-06 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3926 | 3.3926 | 3.3926 | 0.0 | 96.85 Neigh | 0.0085561 | 0.0085561 | 0.0085561 | 0.0 | 0.24 Comm | 0.025582 | 0.025582 | 0.025582 | 0.0 | 0.73 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.02 Other | | 0.07544 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 492688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492688 -13.477853 -13.477853 8.1554314 -1.8555274 2.5438978 23.777924 -13.477853 0 492700 -13.478103 -13.478103 -1.3547955 -1.3658002 -1.6593251 -1.0392613 -13.478103 0 492800 -13.478152 -13.478152 0.02017188 -0.16519307 0.079255081 0.14645363 -13.478152 0 492900 -13.478164 -13.478164 0.18112457 0.35387394 0.1477703 0.041729463 -13.478164 0 493000 -13.478164 -13.478164 0.084959433 -0.015263248 0.19631868 0.073822871 -13.478164 0 493100 -13.478164 -13.478164 0.0095693436 0.0063595449 0.012917239 0.0094312471 -13.478164 0 493200 -13.478164 -13.478164 0.00030028824 0.0029052965 0.0036390169 -0.0056434487 -13.478164 0 493300 -13.478164 -13.478164 -0.00019219846 0.00010866533 -0.00037356946 -0.00031169126 -13.478164 0 493324 -13.478164 -13.478164 -0.0004926701 -0.0018026296 0.00026984678 5.4772523e-05 -13.478164 0 Loop time of 4.08572 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.477853336 -13.4781640916 -13.4781640916 Force two-norm initial, final = 0.0794043 6.28833e-06 Force max component initial, final = 0.077088 5.84636e-06 Final line search alpha, max atom move = 1 5.84636e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9532 | 3.9532 | 3.9532 | 0.0 | 96.76 Neigh | 0.013663 | 0.013663 | 0.013663 | 0.0 | 0.33 Comm | 0.030149 | 0.030149 | 0.030149 | 0.0 | 0.74 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.02 Other | | 0.08784 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 493324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493324 -13.47075 -13.47075 11.240727 -2.9642086 3.3660322 33.320357 -13.47075 0 493400 -13.471314 -13.471314 0.4618676 0.62624355 1.0710847 -0.31172549 -13.471314 0 493500 -13.471334 -13.471334 0.040063162 0.21554223 0.19896117 -0.29431391 -13.471334 0 493600 -13.471334 -13.471334 0.0032306969 0.054681161 -0.012822994 -0.032166077 -13.471334 0 493700 -13.471334 -13.471334 0.00023356985 8.7366821e-06 2.9222962e-06 0.00068905058 -13.471334 0 493800 -13.471334 -13.471334 2.3652659e-05 -9.2726486e-05 -0.00011424926 0.00027793373 -13.471334 0 493900 -13.471334 -13.471334 1.312059e-06 -8.9550982e-06 -8.3839322e-06 2.1275207e-05 -13.471334 0 494000 -13.471334 -13.471334 3.0140697e-08 -2.0837109e-07 -2.5223926e-07 5.5103244e-07 -13.471334 0 494100 -13.471334 -13.471334 1.2152733e-08 2.2378319e-08 5.4663631e-09 8.6135157e-09 -13.471334 0 494200 -13.471334 -13.471334 -3.7965371e-10 -6.6612767e-10 -8.2833519e-10 3.5550173e-10 -13.471334 0 494226 -13.471334 -13.471334 2.3882421e-10 3.858638e-10 3.6795378e-10 -3.7344939e-11 -13.471334 0 Loop time of 5.93262 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4707501622 -13.4713339965 -13.4713339965 Force two-norm initial, final = 0.111299 1.94646e-12 Force max component initial, final = 0.108053 1.25193e-12 Final line search alpha, max atom move = 1 1.25193e-12 Iterations, force evaluations = 902 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7287 | 5.7287 | 5.7287 | 0.0 | 96.56 Neigh | 0.0306 | 0.0306 | 0.0306 | 0.0 | 0.52 Comm | 0.044302 | 0.044302 | 0.044302 | 0.0 | 0.75 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.02 Other | | 0.1279 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 494226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494226 -13.463115 -13.463115 12.557147 -3.4349919 3.4771849 37.629247 -13.463115 0 494300 -13.463827 -13.463827 -0.11714332 0.38043407 -0.77939359 0.047529573 -13.463827 0 494400 -13.463836 -13.463836 -0.0097036305 -0.0050777146 -0.03982463 0.015791453 -13.463836 0 494500 -13.463837 -13.463837 -0.04621125 -0.10154058 -0.034273111 -0.0028200576 -13.463837 0 494600 -13.463837 -13.463837 0.022649358 -0.010830056 0.045695531 0.033082599 -13.463837 0 494700 -13.463837 -13.463837 -0.00017251228 -0.00031124223 -0.00031760338 0.00011130877 -13.463837 0 494800 -13.463837 -13.463837 -9.3299371e-07 1.2403171e-05 1.6203162e-07 -1.5364184e-05 -13.463837 0 494900 -13.463837 -13.463837 1.5990059e-06 1.7349062e-06 2.6116243e-08 3.0359952e-06 -13.463837 0 494932 -13.463837 -13.463837 -3.8318219e-10 -3.119861e-10 -5.8933252e-10 -2.4822794e-10 -13.463837 0 Loop time of 4.51033 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4631152946 -13.4638366073 -13.4638366073 Force two-norm initial, final = 0.125608 6.25202e-10 Force max component initial, final = 0.12207 1.20083e-10 Final line search alpha, max atom move = 0.5 6.00413e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3476 | 4.3476 | 4.3476 | 0.0 | 96.39 Neigh | 0.030407 | 0.030407 | 0.030407 | 0.0 | 0.67 Comm | 0.034465 | 0.034465 | 0.034465 | 0.0 | 0.76 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.02 Other | | 0.097 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 494932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494932 -13.459568 -13.459568 6.6350343 1.5298526 -1.1914838 19.566734 -13.459568 0 495000 -13.459769 -13.459769 0.18309022 -0.19113199 0.3297374 0.41066524 -13.459769 0 495100 -13.459774 -13.459774 -0.11250378 0.10516718 -0.28624832 -0.15643019 -13.459774 0 495200 -13.459775 -13.459775 -0.12432649 -0.33771464 -0.030625963 -0.0046388676 -13.459775 0 495300 -13.459776 -13.459776 0.021899733 0.038569872 0.039518764 -0.012389436 -13.459776 0 495400 -13.459776 -13.459776 -0.018348023 -0.045068129 -0.035660017 0.025684079 -13.459776 0 495500 -13.459776 -13.459776 0.0059017643 0.0055265147 0.0063498334 0.0058289449 -13.459776 0 495600 -13.459776 -13.459776 -0.0020256321 -0.0015757035 -0.0011873409 -0.0033138519 -13.459776 0 495700 -13.459776 -13.459776 0.00031547732 1.2006946e-05 0.00046117566 0.00047324937 -13.459776 0 495800 -13.459776 -13.459776 0.00050360277 8.1149993e-05 0.00081499579 0.00061466252 -13.459776 0 495900 -13.459776 -13.459776 0.00064959242 0.00035891571 0.00091413324 0.00067572831 -13.459776 0 496000 -13.459776 -13.459776 -0.00015061469 -0.00023575274 -0.00010045939 -0.00011563193 -13.459776 0 496084 -13.459776 -13.459776 -9.1770125e-05 6.2461841e-05 -8.9368837e-05 -0.00024840338 -13.459776 0 Loop time of 7.55433 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4595677377 -13.459776299 -13.459776299 Force two-norm initial, final = 0.0651313 9.29244e-07 Force max component initial, final = 0.0635012 8.06141e-07 Final line search alpha, max atom move = 1 8.06141e-07 Iterations, force evaluations = 1152 2301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3225 | 7.3225 | 7.3225 | 0.0 | 96.93 Neigh | 0.013749 | 0.013749 | 0.013749 | 0.0 | 0.18 Comm | 0.054765 | 0.054765 | 0.054765 | 0.0 | 0.72 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.02 Other | | 0.1618 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496084 -13.451514 -13.451514 12.949404 -3.1053403 2.7463308 39.207222 -13.451514 0 496100 -13.452153 -13.452153 -8.5749441 6.8711306 -15.894886 -16.701077 -13.452153 0 496200 -13.452268 -13.452268 0.61596015 0.33807529 0.93911379 0.57069136 -13.452268 0 496300 -13.452269 -13.452269 0.24728748 0.26881608 0.11089392 0.36215244 -13.452269 0 496400 -13.45227 -13.45227 -0.0077367426 -0.028392985 0.043687383 -0.038504625 -13.45227 0 496500 -13.45227 -13.45227 -0.0029836417 -0.0094497689 0.0043563338 -0.0038574901 -13.45227 0 496600 -13.45227 -13.45227 0.00093265318 0.017320864 -0.01758829 0.0030653855 -13.45227 0 496700 -13.45227 -13.45227 0.00087493323 0.00060947665 0.0016417996 0.00037352345 -13.45227 0 496738 -13.45227 -13.45227 0.00068564633 0.00035232523 0.00083287068 0.00087174307 -13.45227 0 Loop time of 4.27286 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.451514095 -13.4522698982 -13.4522698982 Force two-norm initial, final = 0.130497 4.08143e-06 Force max component initial, final = 0.127272 2.82967e-06 Final line search alpha, max atom move = 1 2.82967e-06 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1167 | 4.1167 | 4.1167 | 0.0 | 96.35 Neigh | 0.031184 | 0.031184 | 0.031184 | 0.0 | 0.73 Comm | 0.032325 | 0.032325 | 0.032325 | 0.0 | 0.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.02 Other | | 0.09183 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496738 -13.44491 -13.44491 11.645634 -3.2230656 2.5626863 35.597281 -13.44491 0 496800 -13.445513 -13.445513 -0.69158015 -0.41299549 0.10757285 -1.7693178 -13.445513 0 496900 -13.445535 -13.445535 -0.31497855 -0.41035647 -0.38354317 -0.151036 -13.445535 0 497000 -13.445536 -13.445536 0.0077514427 0.012982788 0.002580316 0.0076912241 -13.445536 0 497100 -13.445536 -13.445536 4.2528885e-08 4.202889e-05 -0.00016038076 0.00011847945 -13.445536 0 497200 -13.445536 -13.445536 -0.0018266981 -0.0012897056 -0.0018104029 -0.0023799857 -13.445536 0 497300 -13.445536 -13.445536 0.0001389395 0.0003989446 -0.00022409444 0.00024196834 -13.445536 0 497400 -13.445536 -13.445536 6.4228788e-05 0.00029865748 -9.7957297e-05 -8.0138164e-06 -13.445536 0 497474 -13.445536 -13.445536 -3.742189e-06 -2.2679915e-05 1.7215371e-06 9.7318113e-06 -13.445536 0 Loop time of 4.73404 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 = -13.4449104277 -13.4455357117 -13.4455357117 Force two-norm initial, final = 0.118615 1.17832e-07 Force max component initial, final = 0.115605 7.36911e-08 Final line search alpha, max atom move = 1 7.36911e-08 Iterations, force evaluations = 736 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5699 | 4.5699 | 4.5699 | 0.0 | 96.53 Neigh | 0.025784 | 0.025784 | 0.025784 | 0.0 | 0.54 Comm | 0.035611 | 0.035611 | 0.035611 | 0.0 | 0.75 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.02 Other | | 0.1018 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 497474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497474 -13.439306 -13.439306 9.8723423 -3.1353762 2.1550287 30.597374 -13.439306 0 497500 -13.439722 -13.439722 -0.57304455 -1.8040644 -1.8101099 1.8950407 -13.439722 0 497600 -13.439766 -13.439766 -0.86237558 -0.14903368 -1.4487297 -0.98936337 -13.439766 0 497700 -13.43977 -13.43977 0.24897936 0.31924618 0.22615272 0.20153918 -13.43977 0 497800 -13.439771 -13.439771 -0.030944308 -0.096540838 -0.039486441 0.043194356 -13.439771 0 497900 -13.439771 -13.439771 0.0018020943 0.0040015479 0.0021080813 -0.00070334641 -13.439771 0 498000 -13.439771 -13.439771 0.00042601122 0.0013709399 0.00019412975 -0.00028703604 -13.439771 0 498100 -13.439771 -13.439771 0.00037496193 0.00055585819 0.00037429575 0.00019473184 -13.439771 0 498180 -13.439771 -13.439771 -8.1902105e-09 4.5951468e-09 -1.5959209e-08 -1.320657e-08 -13.439771 0 Loop time of 4.52093 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.439305585 -13.4397706894 -13.4397706894 Force two-norm initial, final = 0.102074 3.84037e-09 Force max component initial, final = 0.0994085 7.73194e-10 Final line search alpha, max atom move = 0.5 3.86597e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3679 | 4.3679 | 4.3679 | 0.0 | 96.61 Neigh | 0.022435 | 0.022435 | 0.022435 | 0.0 | 0.50 Comm | 0.033518 | 0.033518 | 0.033518 | 0.0 | 0.74 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.02 Other | | 0.09621 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 498180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498180 -13.434736 -13.434736 8.0817926 -2.6589047 1.7582514 25.146031 -13.434736 0 498200 -13.435017 -13.435017 0.86343166 0.57186921 1.3118251 0.70660064 -13.435017 0 498300 -13.435052 -13.435052 -0.13906109 -0.13793899 -0.22749262 -0.051751662 -13.435052 0 498400 -13.435052 -13.435052 -0.046013497 -0.06088957 -0.0036457564 -0.073505166 -13.435052 0 498500 -13.435052 -13.435052 0.021389239 0.012807345 0.091473699 -0.040113326 -13.435052 0 498600 -13.435052 -13.435052 0.0032098208 -0.00055561314 0.0048937056 0.0052913701 -13.435052 0 498700 -13.435052 -13.435052 -0.0076744823 -0.013971414 -0.0026476471 -0.0064043853 -13.435052 0 498800 -13.435052 -13.435052 0.00029557979 -0.00011979247 0.0011453803 -0.00013884845 -13.435052 0 498886 -13.435052 -13.435052 -8.6165255e-08 -3.1819216e-07 3.504713e-08 2.4649266e-08 -13.435052 0 Loop time of 4.62357 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4347360396 -13.4350524848 -13.4350524848 Force two-norm initial, final = 0.0839169 4.21263e-08 Force max component initial, final = 0.0817273 6.86075e-09 Final line search alpha, max atom move = 0.5 3.43038e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4713 | 4.4713 | 4.4713 | 0.0 | 96.71 Neigh | 0.018546 | 0.018546 | 0.018546 | 0.0 | 0.40 Comm | 0.033823 | 0.033823 | 0.033823 | 0.0 | 0.73 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.02 Other | | 0.09897 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 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 : 498886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498886 -13.431202 -13.431202 6.2904941 -2.0949774 1.3494271 19.617033 -13.431202 0 498900 -13.431358 -13.431358 -0.69210428 -4.7422682 -0.63045593 3.2964113 -13.431358 0 499000 -13.431395 -13.431395 0.14714889 -0.19821123 0.32786108 0.31179681 -13.431395 0 499100 -13.431395 -13.431395 -0.019120218 -0.017409317 -0.021309506 -0.018641831 -13.431395 0 499200 -13.431395 -13.431395 0.012549535 0.011857541 0.0096528781 0.016138187 -13.431395 0 499300 -13.431395 -13.431395 -0.0065373291 -0.0074161446 -0.0072571157 -0.0049387271 -13.431395 0 499400 -13.431395 -13.431395 -0.00029107356 -0.00022570419 -0.00024665645 -0.00040086002 -13.431395 0 499486 -13.431395 -13.431395 7.5419841e-05 8.4166314e-05 8.8018739e-05 5.407447e-05 -13.431395 0 Loop time of 3.84122 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 = -13.4312020566 -13.4313951935 -13.4313951935 Force two-norm initial, final = 0.0654566 4.68845e-07 Force max component initial, final = 0.063777 2.86221e-07 Final line search alpha, max atom move = 1 2.86221e-07 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7228 | 3.7228 | 3.7228 | 0.0 | 96.92 Neigh | 0.0073133 | 0.0073133 | 0.0073133 | 0.0 | 0.19 Comm | 0.028015 | 0.028015 | 0.028015 | 0.0 | 0.73 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.02 Other | | 0.08228 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 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 : 499486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499486 -13.428696 -13.428696 4.515369 -1.4926718 0.97673836 14.06204 -13.428696 0 499500 -13.428777 -13.428777 4.2500612 5.2320699 2.2953184 5.2227954 -13.428777 0 499600 -13.428795 -13.428795 0.14640887 0.030162858 0.15760593 0.25145781 -13.428795 0 499700 -13.428795 -13.428795 -0.029780826 0.03171192 -0.0040706943 -0.1169837 -13.428795 0 499800 -13.428795 -13.428795 -0.0027657643 -0.014514292 -0.0033440176 0.0095610164 -13.428795 0 499900 -13.428795 -13.428795 0.00099832764 0.0096987367 -0.0080851167 0.0013813629 -13.428795 0 500000 -13.428795 -13.428795 8.4840392e-05 5.0861817e-05 0.00028499241 -8.1333051e-05 -13.428795 0 500100 -13.428795 -13.428795 0.00015120653 0.00017435258 0.00023122353 4.8043467e-05 -13.428795 0 500200 -13.428795 -13.428795 -0.0011346688 -0.0018141155 -0.00017423431 -0.0014156568 -13.428795 0 500300 -13.428795 -13.428795 1.7812049e-06 7.7496937e-06 2.3350944e-07 -2.6395886e-06 -13.428795 0 500311 -13.428795 -13.428795 -3.1006283e-08 -3.9772675e-08 -3.4072809e-08 -1.9173367e-08 -13.428795 0 Loop time of 5.25702 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4286957797 -13.4287949981 -13.4287949981 Force two-norm initial, final = 0.046906 4.01082e-09 Force max component initial, final = 0.0457283 8.16988e-10 Final line search alpha, max atom move = 0.5 4.08494e-10 Iterations, force evaluations = 825 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0908 | 5.0908 | 5.0908 | 0.0 | 96.84 Neigh | 0.013451 | 0.013451 | 0.013451 | 0.0 | 0.26 Comm | 0.038651 | 0.038651 | 0.038651 | 0.0 | 0.74 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.02 Other | | 0.1131 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 500311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500311 -13.427203 -13.427203 2.6077036 -1.008046 0.54379049 8.2873663 -13.427203 0 500400 -13.427238 -13.427238 0.030698272 0.035787134 0.11124163 -0.054933946 -13.427238 0 500500 -13.427238 -13.427238 -0.0057834497 -0.039021241 -0.04869773 0.070368622 -13.427238 0 500600 -13.427238 -13.427238 0.01432263 0.026296988 0.024110236 -0.0074393338 -13.427238 0 500700 -13.427238 -13.427238 -0.01554782 -0.021141575 -0.0094615937 -0.016040292 -13.427238 0 500800 -13.427238 -13.427238 -0.00032550229 -0.00030811459 -0.00063058814 -3.7804138e-05 -13.427238 0 500900 -13.427238 -13.427238 -7.0265742e-05 -0.00012323552 -0.00019259277 0.00010503106 -13.427238 0 500993 -13.427238 -13.427238 6.4475943e-06 0.000133961 -0.00011644786 1.8296409e-06 -13.427238 0 Loop time of 4.40002 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4272026269 -13.4272381381 -13.4272381381 Force two-norm initial, final = 0.0276938 5.86035e-07 Force max component initial, final = 0.0269545 4.35756e-07 Final line search alpha, max atom move = 1 4.35756e-07 Iterations, force evaluations = 682 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2652 | 4.2652 | 4.2652 | 0.0 | 96.94 Neigh | 0.0069022 | 0.0069022 | 0.0069022 | 0.0 | 0.16 Comm | 0.032264 | 0.032264 | 0.032264 | 0.0 | 0.73 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.09476 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 500993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500993 -13.426707 -13.426707 0.99774566 -0.14516743 0.2715342 2.8668702 -13.426707 0 501000 -13.42671 -13.42671 -0.037554879 -0.076253309 -0.027500348 -0.0089109819 -13.42671 0 501100 -13.426712 -13.426712 0.0062571651 0.0058820819 0.0050286397 0.0078607737 -13.426712 0 501200 -13.426712 -13.426712 0.0013593997 -0.0013231252 -0.00051254048 0.0059138648 -13.426712 0 501300 -13.426712 -13.426712 1.3599556e-05 2.5381309e-05 -0.00010487268 0.00012029003 -13.426712 0 501354 -13.426712 -13.426712 -6.0945588e-06 -5.820096e-06 -6.3267205e-06 -6.13686e-06 -13.426712 0 Loop time of 2.28508 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4267072821 -13.4267115451 -13.4267115451 Force two-norm initial, final = 0.00954246 7.33144e-08 Force max component initial, final = 0.00932542 2.05804e-08 Final line search alpha, max atom move = 0.5 1.02902e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2145 | 2.2145 | 2.2145 | 0.0 | 96.91 Neigh | 0.003885 | 0.003885 | 0.003885 | 0.0 | 0.17 Comm | 0.016725 | 0.016725 | 0.016725 | 0.0 | 0.73 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.02 Other | | 0.04943 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 501354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501354 -13.427202 -13.427202 -0.77175453 0.34243227 -0.17147403 -2.4862218 -13.427202 0 501400 -13.427205 -13.427205 0.031938311 0.059246338 0.071809848 -0.035241253 -13.427205 0 501500 -13.427205 -13.427205 0.061139401 0.040394209 0.051831288 0.091192705 -13.427205 0 501600 -13.427205 -13.427205 -0.0036165971 -0.013391315 -0.0106012 0.013142724 -13.427205 0 501700 -13.427205 -13.427205 -0.017941049 -0.017345586 -0.017045118 -0.019432445 -13.427205 0 501800 -13.427205 -13.427205 -0.0021844087 -0.00026700354 -0.0030446734 -0.003241549 -13.427205 0 501900 -13.427205 -13.427205 0.0031945562 0.0047889301 0.0023597746 0.0024349638 -13.427205 0 502000 -13.427205 -13.427205 -0.0014448203 -0.0047109005 -0.0012370569 0.0016134963 -13.427205 0 502085 -13.427205 -13.427205 1.800559e-06 -1.0551008e-05 8.3650281e-06 7.5876571e-06 -13.427205 0 Loop time of 4.76133 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4272018991 -13.427205251 -13.427205251 Force two-norm initial, final = 0.00832954 4.75523e-07 Force max component initial, final = 0.00808756 1.05193e-07 Final line search alpha, max atom move = 0.5 5.25967e-08 Iterations, force evaluations = 731 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6214 | 4.6214 | 4.6214 | 0.0 | 97.06 Neigh | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 0.04 Comm | 0.03481 | 0.03481 | 0.03481 | 0.0 | 0.73 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.02 Other | | 0.1025 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 502085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502085 -13.428695 -13.428695 -2.5363278 0.81761696 -0.55096481 -7.8756357 -13.428695 0 502100 -13.428721 -13.428721 -0.083010968 -1.1221077 -0.024511748 0.89758653 -13.428721 0 502200 -13.428727 -13.428727 -0.098190794 -0.20035224 0.022964501 -0.11718464 -13.428727 0 502300 -13.428727 -13.428727 -0.025930864 -0.053146007 0.056055943 -0.080702527 -13.428727 0 502400 -13.428727 -13.428727 -0.033911823 -0.016474825 -0.07007882 -0.015181826 -13.428727 0 502500 -13.428728 -13.428728 0.01633151 0.023720849 0.0087275505 0.01654613 -13.428728 0 502600 -13.428728 -13.428728 -0.003018089 0.0028598792 0.00090022651 -0.012814373 -13.428728 0 502700 -13.428728 -13.428728 -0.0013463998 -0.004548878 0.00139376 -0.00088408144 -13.428728 0 502739 -13.428728 -13.428728 3.2544692e-06 9.4991931e-05 -6.0217953e-05 -2.5010571e-05 -13.428728 0 Loop time of 4.19537 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4286946372 -13.4287275289 -13.4287275289 Force two-norm initial, final = 0.026258 4.65193e-07 Force max component initial, final = 0.0256182 3.08958e-07 Final line search alpha, max atom move = 1 3.08958e-07 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.067 | 4.067 | 4.067 | 0.0 | 96.94 Neigh | 0.0064399 | 0.0064399 | 0.0064399 | 0.0 | 0.15 Comm | 0.030777 | 0.030777 | 0.030777 | 0.0 | 0.73 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.02 Other | | 0.09026 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 502739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502739 -13.431195 -13.431195 -4.0511075 1.4283884 -0.81528288 -12.766428 -13.431195 0 502800 -13.43128 -13.43128 -0.7186631 -0.97007447 0.024052523 -1.2099673 -13.43128 0 502900 -13.431285 -13.431285 0.09654416 0.056016937 0.19194511 0.041670431 -13.431285 0 503000 -13.431285 -13.431285 -0.0071491804 -0.0022174583 -0.0070255307 -0.012204552 -13.431285 0 503100 -13.431285 -13.431285 0.01448211 0.018555878 0.015672208 0.0092182451 -13.431285 0 503200 -13.431285 -13.431285 -0.00021797185 -0.00023238822 0.0002309611 -0.00065248844 -13.431285 0 503300 -13.431285 -13.431285 0.00032534213 0.00019674542 0.00046738044 0.00031190052 -13.431285 0 503400 -13.431285 -13.431285 -2.7736326e-06 -5.7868054e-06 -2.2492089e-05 1.9957996e-05 -13.431285 0 503481 -13.431285 -13.431285 -8.0702682e-08 9.2839891e-08 -1.071995e-06 7.3704704e-07 -13.431285 0 Loop time of 4.79979 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4311949283 -13.4312853474 -13.4312853474 Force two-norm initial, final = 0.0426086 1.44185e-08 Force max component initial, final = 0.0415228 3.48612e-09 Final line search alpha, max atom move = 0.5 1.74306e-09 Iterations, force evaluations = 742 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6517 | 4.6517 | 4.6517 | 0.0 | 96.92 Neigh | 0.01039 | 0.01039 | 0.01039 | 0.0 | 0.22 Comm | 0.034963 | 0.034963 | 0.034963 | 0.0 | 0.73 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.02 Other | | 0.1017 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 503481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503481 -13.434717 -13.434717 -5.6642356 1.8393834 -1.1915112 -17.640579 -13.434717 0 503500 -13.434871 -13.434871 -2.3873278 -0.1352232 -5.3316819 -1.6950782 -13.434871 0 503600 -13.434892 -13.434892 -0.086553561 -0.22265938 0.13060013 -0.16760143 -13.434892 0 503700 -13.434893 -13.434893 -0.042878459 -0.11831141 0.028462765 -0.038786734 -13.434893 0 503800 -13.434893 -13.434893 -0.12560092 -0.16157948 -0.05469276 -0.16053053 -13.434893 0 503900 -13.434893 -13.434893 -0.008768261 -0.023925828 -0.030892088 0.028513133 -13.434893 0 504000 -13.434893 -13.434893 0.0011200127 0.0002523657 0.0001213278 0.0029863447 -13.434893 0 504100 -13.434893 -13.434893 1.5642783e-05 1.3431172e-05 6.8631591e-06 2.6634018e-05 -13.434893 0 504187 -13.434893 -13.434893 -2.4563642e-08 2.8663607e-08 -8.7968227e-08 -1.4386306e-08 -13.434893 0 Loop time of 4.62761 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4347170368 -13.4348933575 -13.4348933575 Force two-norm initial, final = 0.0588433 1.14353e-08 Force max component initial, final = 0.0573661 1.97092e-09 Final line search alpha, max atom move = 0.5 9.85461e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4764 | 4.4764 | 4.4764 | 0.0 | 96.73 Neigh | 0.018108 | 0.018108 | 0.018108 | 0.0 | 0.39 Comm | 0.033811 | 0.033811 | 0.033811 | 0.0 | 0.73 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.02 Other | | 0.09838 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 504187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504187 -13.439275 -13.439275 -7.11763 2.1814404 -1.4128486 -22.121482 -13.439275 0 504200 -13.439512 -13.439512 0.8105232 6.387941 2.1632945 -6.1196659 -13.439512 0 504300 -13.439555 -13.439555 -0.057092621 0.53194344 -0.42584703 -0.27737428 -13.439555 0 504400 -13.43956 -13.43956 0.23361128 0.29856859 0.2376444 0.16462086 -13.43956 0 504500 -13.439561 -13.439561 -0.24184772 -0.29822945 -0.18540342 -0.2419103 -13.439561 0 504600 -13.439562 -13.439562 -0.031895738 -0.0077611788 -0.021735378 -0.066190658 -13.439562 0 504700 -13.439562 -13.439562 -0.012332032 -0.010464959 0.00012609739 -0.026657234 -13.439562 0 504800 -13.439562 -13.439562 -0.0048611773 -0.0038695842 -0.0055291151 -0.0051848327 -13.439562 0 504900 -13.439562 -13.439562 -0.0017703892 -0.0028025577 -0.0031556772 0.00064706742 -13.439562 0 505000 -13.439562 -13.439562 -8.4192055e-06 -1.3689387e-05 1.8629625e-06 -1.3431192e-05 -13.439562 0 505100 -13.439562 -13.439562 2.9680919e-08 1.3949285e-07 5.3752778e-08 -1.0420286e-07 -13.439562 0 505200 -13.439562 -13.439562 5.4608008e-09 2.9048019e-09 1.5630608e-09 1.191454e-08 -13.439562 0 505300 -13.439562 -13.439562 7.6029042e-10 -1.0709181e-09 1.4821452e-09 1.8696442e-09 -13.439562 0 505400 -13.439562 -13.439562 1.0633503e-10 1.5178684e-09 -7.917152e-10 -4.0714814e-10 -13.439562 0 505414 -13.439562 -13.439562 2.9042861e-10 -1.4956082e-09 -1.7175493e-09 4.0844433e-09 -13.439562 0 Loop time of 8.01979 on 1 procs for 1227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4392753266 -13.4395615513 -13.4395615513 Force two-norm initial, final = 0.0737474 1.53025e-11 Force max component initial, final = 0.0719204 1.32793e-11 Final line search alpha, max atom move = 1 1.32793e-11 Iterations, force evaluations = 1227 2451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7654 | 7.7654 | 7.7654 | 0.0 | 96.83 Neigh | 0.023303 | 0.023303 | 0.023303 | 0.0 | 0.29 Comm | 0.058169 | 0.058169 | 0.058169 | 0.0 | 0.73 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.02 Other | | 0.1712 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 505414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505414 -13.444863 -13.444863 -8.6196523 2.5073508 -1.834296 -26.532012 -13.444863 0 505500 -13.445278 -13.445278 0.052849431 0.092237358 0.077015256 -0.010704319 -13.445278 0 505600 -13.44528 -13.44528 0.010574673 -0.044968577 0.036448972 0.040243623 -13.44528 0 505700 -13.44528 -13.44528 0.0090507152 -0.026023383 0.035841386 0.017334142 -13.44528 0 505800 -13.44528 -13.44528 -0.0014771186 -0.00069463919 -0.0058147759 0.0020780593 -13.44528 0 505900 -13.44528 -13.44528 0.01160677 0.015235222 0.0046501804 0.014934906 -13.44528 0 505963 -13.44528 -13.44528 -6.9427699e-05 -4.7934942e-06 9.48128e-05 -0.0002983024 -13.44528 0 Loop time of 3.6181 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4448632926 -13.4452800486 -13.4452800486 Force two-norm initial, final = 0.0884251 1.08761e-06 Force max component initial, final = 0.0862334 9.69545e-07 Final line search alpha, max atom move = 1 9.69545e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4787 | 3.4787 | 3.4787 | 0.0 | 96.15 Neigh | 0.032981 | 0.032981 | 0.032981 | 0.0 | 0.91 Comm | 0.027827 | 0.027827 | 0.027827 | 0.0 | 0.77 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.02 Other | | 0.07779 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 505963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505963 -13.45142 -13.45142 -9.8098767 2.6938085 -1.9937042 -30.129734 -13.45142 0 506000 -13.451945 -13.451945 -0.16283726 -0.0086767572 -0.27379869 -0.20603634 -13.451945 0 506100 -13.451969 -13.451969 -0.27211088 -0.196786 -0.61061039 -0.0089362513 -13.451969 0 506200 -13.451971 -13.451971 -0.16563908 -0.31566072 -0.070947439 -0.11030907 -13.451971 0 506300 -13.451972 -13.451972 -0.22239745 -0.098458243 -0.14500324 -0.42373088 -13.451972 0 506400 -13.451973 -13.451973 0.0027887382 0.0018751278 0.003672895 0.0028181918 -13.451973 0 506500 -13.451973 -13.451973 -3.136189e-05 0.001082377 0.00094033985 -0.0021168025 -13.451973 0 506600 -13.451973 -13.451973 -3.761437e-06 3.8256803e-05 -2.4010182e-05 -2.5530932e-05 -13.451973 0 506636 -13.451973 -13.451973 9.1857147e-06 2.6842248e-05 -1.1485453e-05 1.220035e-05 -13.451973 0 Loop time of 4.34421 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 = -13.4514201778 -13.4519731317 -13.4519731317 Force two-norm initial, final = 0.100354 1.02954e-07 Force max component initial, final = 0.0978908 8.71671e-08 Final line search alpha, max atom move = 1 8.71671e-08 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1904 | 4.1904 | 4.1904 | 0.0 | 96.46 Neigh | 0.026704 | 0.026704 | 0.026704 | 0.0 | 0.61 Comm | 0.032926 | 0.032926 | 0.032926 | 0.0 | 0.76 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.02 Other | | 0.09335 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506636 -13.458782 -13.458782 -10.725084 2.7472198 -2.2787085 -32.643763 -13.458782 0 506700 -13.459431 -13.459431 -0.10793852 -0.059803537 -0.75060424 0.48659221 -13.459431 0 506800 -13.459442 -13.459442 0.18085326 0.43605463 -0.11834319 0.22484833 -13.459442 0 506900 -13.459443 -13.459443 0.044008187 -0.038789702 0.078975251 0.091839011 -13.459443 0 507000 -13.459444 -13.459444 -0.49229164 -0.14232677 -0.89585775 -0.43869039 -13.459444 0 507100 -13.459444 -13.459444 -0.025414036 0.0012157732 0.053491835 -0.13094971 -13.459444 0 507200 -13.459444 -13.459444 -0.017370152 -0.012736129 -0.030641908 -0.0087324199 -13.459444 0 507300 -13.459444 -13.459444 -0.00063868825 -0.0034843408 0.0063425677 -0.0047742916 -13.459444 0 507400 -13.459444 -13.459444 1.7394759e-05 1.2733803e-05 4.1476657e-05 -2.0261821e-06 -13.459444 0 507470 -13.459444 -13.459444 -1.1032121e-05 -5.6503858e-06 -7.9436707e-06 -1.9502306e-05 -13.459444 0 Loop time of 5.40948 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4587818626 -13.4594443951 -13.4594443951 Force two-norm initial, final = 0.108717 8.88754e-08 Force max component initial, final = 0.106015 6.33391e-08 Final line search alpha, max atom move = 0.5 3.16696e-08 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2149 | 5.2149 | 5.2149 | 0.0 | 96.40 Neigh | 0.03578 | 0.03578 | 0.03578 | 0.0 | 0.66 Comm | 0.041406 | 0.041406 | 0.041406 | 0.0 | 0.77 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.02 Other | | 0.1163 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 36 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 : 507470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507470 -13.466589 -13.466589 -11.403742 2.2972735 -2.4638643 -34.044636 -13.466589 0 507500 -13.467252 -13.467252 -0.80727386 -1.1670557 -1.9446295 0.68986356 -13.467252 0 507600 -13.467307 -13.467307 -0.029955957 0.18452988 -0.015121349 -0.2592764 -13.467307 0 507700 -13.467308 -13.467308 -0.018692395 -0.05196851 -0.035145607 0.031036931 -13.467308 0 507800 -13.467308 -13.467308 0.1162883 0.10417649 0.16972663 0.074961783 -13.467308 0 507900 -13.467308 -13.467308 -0.040807983 -0.0817534 -0.056226004 0.015555456 -13.467308 0 508000 -13.467308 -13.467308 -0.010364255 0.026909347 -0.018714398 -0.039287714 -13.467308 0 508100 -13.467308 -13.467308 -0.0017125692 -0.0079965745 0.0031158997 -0.0002570328 -13.467308 0 508200 -13.467308 -13.467308 -0.00075180002 -0.00048006787 -0.00097707347 -0.00079825871 -13.467308 0 508300 -13.467308 -13.467308 -0.00035157447 -0.00021380736 -0.00067032122 -0.00017059484 -13.467308 0 508400 -13.467308 -13.467308 1.0436999e-05 -9.8497377e-05 6.15384e-05 6.8269975e-05 -13.467308 0 508500 -13.467308 -13.467308 1.7586748e-05 -3.0563316e-05 5.8800889e-05 2.4522672e-05 -13.467308 0 508527 -13.467308 -13.467308 -1.62899e-09 -6.393238e-08 -1.3952327e-07 1.9856868e-07 -13.467308 0 Loop time of 6.9224 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4665889151 -13.4673080054 -13.4673080054 Force two-norm initial, final = 0.113209 7.54962e-09 Force max component initial, final = 0.110516 1.60689e-09 Final line search alpha, max atom move = 0.5 8.03444e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6801 | 6.6801 | 6.6801 | 0.0 | 96.50 Neigh | 0.040557 | 0.040557 | 0.040557 | 0.0 | 0.59 Comm | 0.051897 | 0.051897 | 0.051897 | 0.0 | 0.75 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.02 Other | | 0.1485 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 508527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508527 -13.474224 -13.474224 -10.845942 1.8015891 -2.2859399 -32.053476 -13.474224 0 508600 -13.474859 -13.474859 -1.5725982 -3.3835318 -2.122279 0.78801626 -13.474859 0 508700 -13.474872 -13.474872 -0.082021962 -0.1924155 -0.069599137 0.015948747 -13.474872 0 508800 -13.474873 -13.474873 -0.0022082577 -0.27031241 0.18971404 0.073973594 -13.474873 0 508900 -13.474874 -13.474874 0.00337264 0.13361738 0.082418787 -0.20591825 -13.474874 0 509000 -13.474874 -13.474874 -0.016244569 -0.024262725 -0.0070531044 -0.017417879 -13.474874 0 509100 -13.474874 -13.474874 7.2890469e-05 0.00023210253 0.00020951078 -0.0002229419 -13.474874 0 509147 -13.474874 -13.474874 0.000167455 0.00016260622 6.9497327e-05 0.00027026147 -13.474874 0 Loop time of 3.94706 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.474223513 -13.4748740938 -13.4748740938 Force two-norm initial, final = 0.106536 1.05691e-06 Force max component initial, final = 0.104005 8.76992e-07 Final line search alpha, max atom move = 1 8.76992e-07 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8072 | 3.8072 | 3.8072 | 0.0 | 96.46 Neigh | 0.024372 | 0.024372 | 0.024372 | 0.0 | 0.62 Comm | 0.029826 | 0.029826 | 0.029826 | 0.0 | 0.76 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.02 Other | | 0.08485 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48373 ave 48373 max 48373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48373 Ave neighs/atom = 417.009 Neighbor list builds = 26 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 : 509147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509147 -13.480679 -13.480679 -8.9594464 1.1128364 -1.7396328 -26.251543 -13.480679 0 509200 -13.481099 -13.481099 -0.29735587 -1.3503384 -0.91428069 1.3725515 -13.481099 0 509300 -13.481118 -13.481118 0.16703225 0.09407739 0.059676524 0.34734282 -13.481118 0 509400 -13.481118 -13.481118 0.05661634 0.03646382 0.080857667 0.052527533 -13.481118 0 509500 -13.481118 -13.481118 0.0056693947 -0.018471316 0.013360577 0.022118924 -13.481118 0 509600 -13.481118 -13.481118 -0.00011628537 0.00054445667 -0.0014703778 0.00057706504 -13.481118 0 509700 -13.481118 -13.481118 -7.7914112e-05 -0.00021139159 0.00018687771 -0.00020922845 -13.481118 0 509800 -13.481118 -13.481118 2.4811898e-06 3.5156492e-06 -5.5710727e-07 4.4850275e-06 -13.481118 0 509858 -13.481118 -13.481118 2.5213641e-09 5.4208703e-07 1.5649402e-07 -6.9101696e-07 -13.481118 0 Loop time of 4.59085 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4806791164 -13.4811180931 -13.4811180931 Force two-norm initial, final = 0.0871885 4.04627e-09 Force max component initial, final = 0.0851444 2.24141e-09 Final line search alpha, max atom move = 0.5 1.1207e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4266 | 4.4266 | 4.4266 | 0.0 | 96.42 Neigh | 0.031468 | 0.031468 | 0.031468 | 0.0 | 0.69 Comm | 0.034391 | 0.034391 | 0.034391 | 0.0 | 0.75 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.02 Other | | 0.09747 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 34 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 : 509858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509858 -13.484699 -13.484699 -5.5771046 0.18728885 -0.68856177 -16.230041 -13.484699 0 509900 -13.484844 -13.484844 0.042686533 0.26580758 0.30934107 -0.44708905 -13.484844 0 510000 -13.484857 -13.484857 0.014417819 -0.11982097 0.31595105 -0.15287663 -13.484857 0 510100 -13.484859 -13.484859 0.045020807 0.11845256 0.047636931 -0.031027068 -13.484859 0 510200 -13.484859 -13.484859 -0.0013106684 -0.05422317 0.06381886 -0.013527696 -13.484859 0 510300 -13.484859 -13.484859 -0.036979267 -0.087854376 -0.029229404 0.0061459811 -13.484859 0 510400 -13.484859 -13.484859 0.0022056915 -0.0069452147 0.0058680751 0.0076942142 -13.484859 0 510500 -13.484859 -13.484859 2.9997705e-05 1.9693187e-05 5.2289769e-05 1.8010158e-05 -13.484859 0 510575 -13.484859 -13.484859 1.3654992e-08 -1.5883925e-06 1.0911407e-06 5.3821683e-07 -13.484859 0 Loop time of 4.64364 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4846988633 -13.4848588636 -13.4848588636 Force two-norm initial, final = 0.0537611 5.03303e-08 Force max component initial, final = 0.0526234 1.05597e-08 Final line search alpha, max atom move = 0.5 5.27985e-09 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4916 | 4.4916 | 4.4916 | 0.0 | 96.72 Neigh | 0.019354 | 0.019354 | 0.019354 | 0.0 | 0.42 Comm | 0.034035 | 0.034035 | 0.034035 | 0.0 | 0.73 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.02 Other | | 0.09774 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48333 ave 48333 max 48333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48333 Ave neighs/atom = 416.664 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510575 -13.485229 -13.485229 -0.59535749 -0.85652996 0.67728858 -1.6068311 -13.485229 0 510600 -13.485231 -13.485231 -0.11026601 -0.11560986 0.12728738 -0.34247556 -13.485231 0 510700 -13.485231 -13.485231 0.00026175562 -0.0048720103 0.0053430009 0.00031427629 -13.485231 0 510800 -13.485231 -13.485231 2.2327725e-05 -0.00073112162 0.0069812287 -0.0061831239 -13.485231 0 510900 -13.485231 -13.485231 0.00028792997 0.0081189702 -0.00043152747 -0.0068236528 -13.485231 0 511000 -13.485231 -13.485231 0.0007148554 0.00079606669 0.00082037461 0.00052812491 -13.485231 0 511100 -13.485231 -13.485231 -0.00049545205 -0.00016582366 -0.00085416314 -0.00046636934 -13.485231 0 511200 -13.485231 -13.485231 7.7314151e-05 -2.179537e-05 0.00021965737 3.4080448e-05 -13.485231 0 511300 -13.485231 -13.485231 -4.1833844e-07 -4.3527373e-07 -5.2508083e-07 -2.9466075e-07 -13.485231 0 511301 -13.485231 -13.485231 -4.1833844e-07 -4.3527373e-07 -5.2508083e-07 -2.9466075e-07 -13.485231 0 Loop time of 4.66611 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4852293719 -13.4852309676 -13.4852309676 Force two-norm initial, final = 0.00639339 3.94049e-09 Force max component initial, final = 0.00520889 1.7021e-09 Final line search alpha, max atom move = 0.5 8.51052e-10 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5322 | 4.5322 | 4.5322 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034053 | 0.034053 | 0.034053 | 0.0 | 0.73 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.02 Other | | 0.09886 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48333 ave 48333 max 48333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48333 Ave neighs/atom = 416.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511301 -13.482096 -13.482096 4.9067548 -1.7194642 2.2280102 14.211718 -13.482096 0 511400 -13.482203 -13.482203 -0.30576059 -0.11831411 -0.090209781 -0.70875787 -13.482203 0 511500 -13.482206 -13.482206 -0.032408912 0.21576245 -0.23700297 -0.075986213 -13.482206 0 511600 -13.482207 -13.482207 -0.0016752769 0.021476671 0.08794813 -0.11445063 -13.482207 0 511700 -13.482207 -13.482207 0.023000297 0.027812937 0.023758939 0.017429014 -13.482207 0 511800 -13.482207 -13.482207 -0.0015748681 -0.0005152092 -0.0003383275 -0.0038710677 -13.482207 0 511900 -13.482207 -13.482207 1.2031674e-05 2.7594839e-05 -4.60907e-06 1.3109254e-05 -13.482207 0 512000 -13.482207 -13.482207 -2.2625368e-09 -1.5248393e-08 -1.8137527e-07 1.8983605e-07 -13.482207 0 512006 -13.482207 -13.482207 4.66498e-09 -3.2933967e-08 9.670635e-08 -4.9777443e-08 -13.482207 0 Loop time of 4.49705 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4820955361 -13.4822069606 -13.4822069606 Force two-norm initial, final = 0.0478973 4.91133e-10 Force max component initial, final = 0.0460695 3.13522e-10 Final line search alpha, max atom move = 0.5 1.56761e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3574 | 4.3574 | 4.3574 | 0.0 | 96.89 Neigh | 0.009068 | 0.009068 | 0.009068 | 0.0 | 0.20 Comm | 0.032807 | 0.032807 | 0.032807 | 0.0 | 0.73 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.02 Other | | 0.09682 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 512006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512006 -13.47623 -13.47623 9.0593036 -2.7633015 3.327785 26.613427 -13.47623 0 512100 -13.476615 -13.476615 0.089350196 0.094970399 0.095151123 0.077929065 -13.476615 0 512200 -13.476616 -13.476616 0.01480752 0.012412458 -0.0020397105 0.034049813 -13.476616 0 512300 -13.476616 -13.476616 -0.00064286931 -0.00061046517 -0.00016110549 -0.0011570373 -13.476616 0 512400 -13.476616 -13.476616 0.00013338043 0.00021115734 -0.00017592303 0.00036490698 -13.476616 0 512500 -13.476616 -13.476616 -0.00022483125 -0.00047053193 -6.6052897e-05 -0.00013790892 -13.476616 0 512600 -13.476616 -13.476616 -7.703582e-05 -0.00021140548 0.00013675006 -0.00015645204 -13.476616 0 512700 -13.476616 -13.476616 5.1534662e-05 6.8443269e-05 8.1754052e-05 4.4066638e-06 -13.476616 0 512800 -13.476616 -13.476616 -8.2251498e-07 5.3039354e-06 3.2397511e-06 -1.1011231e-05 -13.476616 0 512883 -13.476616 -13.476616 -7.1147486e-08 4.7886804e-08 -1.3906239e-07 -1.2226687e-07 -13.476616 0 Loop time of 5.56061 on 1 procs for 877 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4762304797 -13.4766158255 -13.4766158255 Force two-norm initial, final = 0.0892428 6.30379e-10 Force max component initial, final = 0.0862851 4.50962e-10 Final line search alpha, max atom move = 1 4.50962e-10 Iterations, force evaluations = 877 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.375 | 5.375 | 5.375 | 0.0 | 96.66 Neigh | 0.022636 | 0.022636 | 0.022636 | 0.0 | 0.41 Comm | 0.04184 | 0.04184 | 0.04184 | 0.0 | 0.75 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.02 Other | | 0.12 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 512883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512883 -13.469025 -13.469025 11.327019 -3.8389605 3.734514 34.085503 -13.469025 0 512900 -13.469547 -13.469547 4.9210452 8.7001957 3.2022871 2.8606528 -13.469547 0 513000 -13.469635 -13.469635 0.10842605 0.011180224 -0.10683831 0.42093624 -13.469635 0 513100 -13.469636 -13.469636 -0.017304102 -0.025733299 -0.021696661 -0.0044823461 -13.469636 0 513200 -13.469636 -13.469636 -0.02223334 -0.014421784 -0.0032692224 -0.049009014 -13.469636 0 513300 -13.469636 -13.469636 -0.017681314 -0.0058340806 -0.030444603 -0.016765259 -13.469636 0 513400 -13.469636 -13.469636 0.0007269566 -0.0019734325 0.0049455274 -0.00079122507 -13.469636 0 513500 -13.469636 -13.469636 0.00071269437 0.00090903641 -0.0005701957 0.0017992424 -13.469636 0 513589 -13.469636 -13.469636 -2.6407138e-07 9.8090792e-08 -8.3373458e-07 -5.6570337e-08 -13.469636 0 Loop time of 4.57357 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4690251073 -13.4696357805 -13.4696357805 Force two-norm initial, final = 0.114227 3.41927e-07 Force max component initial, final = 0.110543 7.0592e-08 Final line search alpha, max atom move = 0.5 3.5296e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4174 | 4.4174 | 4.4174 | 0.0 | 96.58 Neigh | 0.023318 | 0.023318 | 0.023318 | 0.0 | 0.51 Comm | 0.034102 | 0.034102 | 0.034102 | 0.0 | 0.75 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.02 Other | | 0.09774 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513589 -13.461591 -13.461591 12.534015 -3.6775856 3.889845 37.389787 -13.461591 0 513600 -13.462146 -13.462146 6.9192009 6.2028114 -1.4423501 15.997141 -13.462146 0 513700 -13.462285 -13.462285 -0.0049400258 -1.3127463 1.2793607 0.018565531 -13.462285 0 513800 -13.462288 -13.462288 -0.018129847 0.082446488 0.0513459 -0.18818193 -13.462288 0 513900 -13.462289 -13.462289 0.19446879 0.25949068 -0.0017382509 0.32565395 -13.462289 0 514000 -13.462291 -13.462291 -0.0047526794 -0.032832381 0.0096712455 0.008903097 -13.462291 0 514100 -13.462291 -13.462291 -0.0037423764 -0.0046470233 -0.0039640417 -0.0026160642 -13.462291 0 514200 -13.462291 -13.462291 -0.00086269965 -0.0011392689 -0.0019050302 0.00045620015 -13.462291 0 514295 -13.462291 -13.462291 -2.0784733e-07 -2.40088e-06 4.1343173e-06 -2.3569793e-06 -13.462291 0 Loop time of 4.62406 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4615906312 -13.4622907002 -13.4622907002 Force two-norm initial, final = 0.124973 2.40356e-07 Force max component initial, final = 0.121304 5.12532e-08 Final line search alpha, max atom move = 0.5 2.56266e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.466 | 4.466 | 4.466 | 0.0 | 96.58 Neigh | 0.022816 | 0.022816 | 0.022816 | 0.0 | 0.49 Comm | 0.034487 | 0.034487 | 0.034487 | 0.0 | 0.75 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.02 Other | | 0.09988 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 514295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514295 -13.454645 -13.454645 11.853504 -3.9230701 3.604789 35.878792 -13.454645 0 514300 -13.454981 -13.454981 -45.406318 -56.655069 -53.191093 -26.372794 -13.454981 0 514400 -13.455279 -13.455279 0.16821287 0.019037082 0.24114975 0.24445178 -13.455279 0 514500 -13.45529 -13.45529 0.00674992 -0.017956106 0.0057450111 0.032460855 -13.45529 0 514600 -13.45529 -13.45529 -0.0047934976 -0.027677282 0.00068730415 0.012609485 -13.45529 0 514700 -13.45529 -13.45529 0.00075571781 -6.9655114e-05 0.0019271798 0.00040962874 -13.45529 0 514800 -13.45529 -13.45529 -0.0004477793 -0.00024874764 -0.0005710129 -0.00052357736 -13.45529 0 514900 -13.45529 -13.45529 3.4130727e-05 -1.4409854e-05 8.7747165e-05 2.905487e-05 -13.45529 0 515000 -13.45529 -13.45529 1.3102486e-08 2.2568531e-08 9.8870043e-08 -8.2131115e-08 -13.45529 0 515001 -13.45529 -13.45529 1.3102486e-08 2.2568531e-08 9.8870043e-08 -8.2131115e-08 -13.45529 0 Loop time of 4.59487 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4546446173 -13.4552899162 -13.4552899162 Force two-norm initial, final = 0.120052 2.2496e-08 Force max component initial, final = 0.11645 4.82172e-09 Final line search alpha, max atom move = 0.5 2.41086e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4199 | 4.4199 | 4.4199 | 0.0 | 96.19 Neigh | 0.0405 | 0.0405 | 0.0405 | 0.0 | 0.88 Comm | 0.03545 | 0.03545 | 0.03545 | 0.0 | 0.77 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.02 Other | | 0.09802 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 515001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515001 -13.448508 -13.448508 10.666448 -3.5531371 3.1683146 32.384165 -13.448508 0 515100 -13.449025 -13.449025 0.33428559 0.079727137 0.30080473 0.6223249 -13.449025 0 515200 -13.449028 -13.449028 0.1642557 0.12278283 0.12569101 0.24429327 -13.449028 0 515300 -13.449029 -13.449029 0.17584608 0.23283296 0.074491657 0.22021363 -13.449029 0 515400 -13.449033 -13.449033 0.010213914 0.040621636 -0.010409301 0.00042940887 -13.449033 0 515500 -13.449033 -13.449033 -0.00023214931 -0.002165159 -0.01025574 0.011724451 -13.449033 0 515600 -13.449033 -13.449033 -0.0018897339 -0.0027685814 0.0036931694 -0.0065937897 -13.449033 0 515700 -13.449033 -13.449033 0.0030277758 0.003684012 5.7895763e-05 0.0053414198 -13.449033 0 515800 -13.449033 -13.449033 0.0005173357 0.001415028 0.0013372546 -0.0012002755 -13.449033 0 515900 -13.449033 -13.449033 0.00044828234 0.00038434453 0.00036900378 0.00059149871 -13.449033 0 515938 -13.449033 -13.449033 1.7170807e-05 -2.8143455e-05 -2.1837057e-05 0.00010149293 -13.449033 0 Loop time of 6.10909 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4485080699 -13.4490332764 -13.4490332764 Force two-norm initial, final = 0.108342 3.66718e-07 Force max component initial, final = 0.10515 3.29535e-07 Final line search alpha, max atom move = 1 3.29535e-07 Iterations, force evaluations = 937 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9121 | 5.9121 | 5.9121 | 0.0 | 96.78 Neigh | 0.021199 | 0.021199 | 0.021199 | 0.0 | 0.35 Comm | 0.044514 | 0.044514 | 0.044514 | 0.0 | 0.73 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.02 Other | | 0.13 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 515938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515938 -13.443347 -13.443347 9.2525314 -3.0326673 2.6820309 28.108231 -13.443347 0 516000 -13.443717 -13.443717 0.66075253 1.7933478 0.809138 -0.62022823 -13.443717 0 516100 -13.443735 -13.443735 -0.14806327 -0.36045406 -0.28038989 0.19665414 -13.443735 0 516200 -13.443735 -13.443735 -0.017827106 -0.0087021449 -0.029362719 -0.015416452 -13.443735 0 516300 -13.443735 -13.443735 -0.0014046667 7.6785254e-05 -0.0020911519 -0.0021996334 -13.443735 0 516400 -13.443735 -13.443735 -0.0013764572 -9.9893404e-05 -0.00056008848 -0.0034693897 -13.443735 0 516500 -13.443735 -13.443735 -0.00038837138 -0.0011784965 0.0011370035 -0.0011236212 -13.443735 0 516600 -13.443735 -13.443735 -1.4361555e-06 -7.5070951e-05 5.637059e-05 1.4391894e-05 -13.443735 0 516664 -13.443735 -13.443735 9.1582984e-07 1.3059093e-06 1.4624108e-07 1.2953391e-06 -13.443735 0 Loop time of 4.75439 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4433473447 -13.443735149 -13.443735149 Force two-norm initial, final = 0.0939476 6.65958e-08 Force max component initial, final = 0.0913008 1.44891e-08 Final line search alpha, max atom move = 0.5 7.24457e-09 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5974 | 4.5974 | 4.5974 | 0.0 | 96.70 Neigh | 0.01967 | 0.01967 | 0.01967 | 0.0 | 0.41 Comm | 0.034737 | 0.034737 | 0.034737 | 0.0 | 0.73 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.02 Other | | 0.1016 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 516664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516664 -13.439223 -13.439223 7.2408175 -2.6537804 2.0252094 22.351023 -13.439223 0 516700 -13.439455 -13.439455 1.0486173 -4.6540663 4.2980121 3.5019059 -13.439455 0 516800 -13.439469 -13.439469 0.0028115136 -0.7844034 0.53036172 0.26247623 -13.439469 0 516900 -13.439473 -13.439473 0.0092510565 -0.21790499 0.16586509 0.079793071 -13.439473 0 517000 -13.439475 -13.439475 0.0044671387 -0.09650288 -0.02637822 0.13628252 -13.439475 0 517100 -13.439475 -13.439475 0.0088953418 -0.057119018 0.026391501 0.057413542 -13.439475 0 517200 -13.439475 -13.439475 0.0051824628 0.048891321 -0.0012517929 -0.03209214 -13.439475 0 517300 -13.439475 -13.439475 -0.0095100246 -0.031487896 -0.0086664946 0.011624317 -13.439475 0 517400 -13.439475 -13.439475 -0.0034303521 -0.0019888275 -0.0025503038 -0.005751925 -13.439475 0 517500 -13.439475 -13.439475 -0.0025573159 0.0015166399 0.0024573323 -0.01164592 -13.439475 0 517600 -13.439475 -13.439475 0.00069518005 0.0028183134 0.0024464735 -0.0031792467 -13.439475 0 517700 -13.439475 -13.439475 0.0041603368 0.0061739791 0.0061379205 0.00016911098 -13.439475 0 517800 -13.439475 -13.439475 0.00071840716 0.001493227 0.0010501345 -0.00038814004 -13.439475 0 517900 -13.439475 -13.439475 0.00077535449 0.0010304242 0.00022738841 0.0010682509 -13.439475 0 518000 -13.439475 -13.439475 -9.7911886e-06 -2.8692672e-05 -9.5279779e-05 9.4598884e-05 -13.439475 0 518076 -13.439475 -13.439475 3.7021677e-07 2.3732665e-07 4.840494e-07 3.8927426e-07 -13.439475 0 Loop time of 9.1952 on 1 procs for 1412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4392233996 -13.4394752488 -13.4394752488 Force two-norm initial, final = 0.0747941 1.74289e-08 Force max component initial, final = 0.0726247 3.01473e-09 Final line search alpha, max atom move = 0.5 1.50737e-09 Iterations, force evaluations = 1412 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9172 | 8.9172 | 8.9172 | 0.0 | 96.98 Neigh | 0.013496 | 0.013496 | 0.013496 | 0.0 | 0.15 Comm | 0.065973 | 0.065973 | 0.065973 | 0.0 | 0.72 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.02 Other | | 0.1967 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 518076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518076 -13.436139 -13.436139 5.5325324 -1.894647 1.5918716 16.900373 -13.436139 0 518100 -13.43627 -13.43627 0.3240171 2.167334 -1.130761 -0.064521707 -13.43627 0 518200 -13.436282 -13.436282 -0.13707108 -0.46948237 -0.027902054 0.086171174 -13.436282 0 518300 -13.436283 -13.436283 -0.012691208 -0.069778202 0.081268558 -0.04956398 -13.436283 0 518400 -13.436283 -13.436283 0.031938192 0.0076573733 0.054342956 0.033814246 -13.436283 0 518500 -13.436283 -13.436283 0.010865258 0.024409944 0.025766418 -0.017580587 -13.436283 0 518600 -13.436283 -13.436283 0.0042721167 0.010082864 0.0090575831 -0.0063240973 -13.436283 0 518700 -13.436283 -13.436283 0.0013601648 0.0050411832 0.0046166676 -0.0055773564 -13.436283 0 518800 -13.436283 -13.436283 -0.0025790381 -0.0046725313 -0.0025716345 -0.00049294859 -13.436283 0 518900 -13.436283 -13.436283 0.00011887351 -0.0008066146 0.00061405802 0.00054917713 -13.436283 0 519000 -13.436283 -13.436283 0.0010134956 0.0003265891 0.0015344342 0.0011794636 -13.436283 0 519100 -13.436283 -13.436283 9.2763335e-05 -0.00025167187 0.00014542835 0.00038453352 -13.436283 0 519120 -13.436283 -13.436283 -7.6919311e-05 -0.00019060143 2.9163986e-05 -6.9320494e-05 -13.436283 0 Loop time of 6.74327 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4361394203 -13.4362833869 -13.4362833869 Force two-norm initial, final = 0.0565165 7.17689e-07 Force max component initial, final = 0.0549289 6.19631e-07 Final line search alpha, max atom move = 1 6.19631e-07 Iterations, force evaluations = 1044 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5266 | 6.5266 | 6.5266 | 0.0 | 96.79 Neigh | 0.020849 | 0.020849 | 0.020849 | 0.0 | 0.31 Comm | 0.049655 | 0.049655 | 0.049655 | 0.0 | 0.74 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.02 Other | | 0.1448 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 519120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519120 -13.434092 -13.434092 3.6598894 -1.1746394 1.0037108 11.150597 -13.434092 0 519200 -13.434155 -13.434155 0.18871294 0.22242892 0.42685962 -0.083149721 -13.434155 0 519300 -13.434156 -13.434156 0.012659996 0.0071806191 0.021355566 0.009443804 -13.434156 0 519400 -13.434156 -13.434156 -0.00022525512 0.0020018776 -0.00031891845 -0.0023587245 -13.434156 0 519475 -13.434156 -13.434156 -1.2008258e-07 1.9719873e-06 -8.3639512e-07 -1.49584e-06 -13.434156 0 Loop time of 2.30499 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.434091555 -13.4341556062 -13.4341556062 Force two-norm initial, final = 0.0372569 1.80738e-07 Force max component initial, final = 0.0362489 3.7942e-08 Final line search alpha, max atom move = 0.5 1.8971e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2272 | 2.2272 | 2.2272 | 0.0 | 96.63 Neigh | 0.010181 | 0.010181 | 0.010181 | 0.0 | 0.44 Comm | 0.017465 | 0.017465 | 0.017465 | 0.0 | 0.76 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.02 Other | | 0.04971 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 519475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519475 -13.433077 -13.433077 1.7841864 -0.73187082 0.5493824 5.5350476 -13.433077 0 519500 -13.433092 -13.433092 -0.17481437 -0.36702167 -0.26078113 0.10335968 -13.433092 0 519600 -13.433093 -13.433093 0.10743127 0.052649805 0.096303646 0.17334037 -13.433093 0 519700 -13.433093 -13.433093 -0.022116565 0.024447391 -0.063930971 -0.026866116 -13.433093 0 519800 -13.433093 -13.433093 -0.01757749 -0.095741285 0.042315329 0.00069348501 -13.433093 0 519900 -13.433094 -13.433094 0.010414502 0.033953997 -0.0039268372 0.0012163467 -13.433094 0 520000 -13.433094 -13.433094 0.0007668224 -0.0023292344 0.0027531337 0.0018765679 -13.433094 0 520100 -13.433094 -13.433094 0.00047872464 0.00086232376 -0.00088069233 0.0014545425 -13.433094 0 520200 -13.433094 -13.433094 -1.739977e-05 3.8922367e-05 -7.3782505e-05 -1.7339174e-05 -13.433094 0 520300 -13.433094 -13.433094 6.631368e-05 6.1047048e-05 5.7667272e-05 8.0226719e-05 -13.433094 0 520314 -13.433094 -13.433094 -6.5058029e-05 -9.0333212e-05 -6.7818062e-05 -3.7022814e-05 -13.433094 0 Loop time of 5.35622 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4330774277 -13.433093548 -13.433093548 Force two-norm initial, final = 0.0185682 3.86972e-07 Force max component initial, final = 0.0179962 2.93725e-07 Final line search alpha, max atom move = 1 2.93725e-07 Iterations, force evaluations = 839 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1953 | 5.1953 | 5.1953 | 0.0 | 96.99 Neigh | 0.0053499 | 0.0053499 | 0.0053499 | 0.0 | 0.10 Comm | 0.039038 | 0.039038 | 0.039038 | 0.0 | 0.73 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.02 Other | | 0.1154 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 520314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520314 -13.433081 -13.433081 0.10028732 0.14554068 0.01051959 0.1448017 -13.433081 0 520400 -13.433081 -13.433081 -0.0010425595 -0.0085956124 0.0025564114 0.0029115225 -13.433081 0 520500 -13.433081 -13.433081 -0.00017594737 0.00096639635 -0.00055007487 -0.00094416361 -13.433081 0 520600 -13.433081 -13.433081 0.00093011251 -0.00066413471 0.0014730782 0.001981394 -13.433081 0 520700 -13.433081 -13.433081 5.8468708e-05 -3.8307316e-05 0.00014351084 7.02026e-05 -13.433081 0 520800 -13.433081 -13.433081 5.5995231e-05 5.789668e-06 0.00010062302 6.1573002e-05 -13.433081 0 520900 -13.433081 -13.433081 1.292544e-07 9.7359409e-08 1.5936505e-07 1.3103873e-07 -13.433081 0 521000 -13.433081 -13.433081 3.112326e-08 8.9310429e-08 4.3366822e-09 -2.7733182e-10 -13.433081 0 521100 -13.433081 -13.433081 -2.3556394e-10 4.3207898e-11 -6.0897418e-10 -1.4092553e-10 -13.433081 0 521118 -13.433081 -13.433081 4.4030843e-12 -1.8864333e-11 -4.687824e-11 7.8951827e-11 -13.433081 0 Loop time of 5.12935 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4330805945 -13.433080604 -13.433080604 Force two-norm initial, final = 0.000672523 4.25258e-13 Force max component initial, final = 0.000473232 2.56716e-13 Final line search alpha, max atom move = 1 2.56716e-13 Iterations, force evaluations = 804 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.979 | 4.979 | 4.979 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037973 | 0.037973 | 0.037973 | 0.0 | 0.74 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.02 Other | | 0.1114 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521118 -13.434105 -13.434105 -1.7504595 0.53756937 -0.48450768 -5.3044402 -13.434105 0 521200 -13.434119 -13.434119 -0.028632153 0.13813949 0.057444291 -0.28148024 -13.434119 0 521300 -13.43412 -13.43412 0.044490653 0.09603119 0.14130367 -0.1038629 -13.43412 0 521400 -13.43412 -13.43412 0.040550214 0.039768125 0.12006451 -0.038181992 -13.43412 0 521500 -13.43412 -13.43412 -0.015449216 -0.0023784104 -0.020910705 -0.023058534 -13.43412 0 521600 -13.43412 -13.43412 0.0035458965 0.011888471 0.00082121834 -0.0020719995 -13.43412 0 521700 -13.43412 -13.43412 0.0018585953 0.0024564234 2.7215596e-05 0.003092147 -13.43412 0 521800 -13.43412 -13.43412 -4.0078325e-05 -3.1888294e-05 -7.7053492e-05 -1.1293189e-05 -13.43412 0 521824 -13.43412 -13.43412 6.620673e-08 3.2156604e-07 -5.2527132e-07 4.0232547e-07 -13.43412 0 Loop time of 4.54978 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.434105368 -13.4341203207 -13.4341203207 Force two-norm initial, final = 0.0177097 8.637e-08 Force max component initial, final = 0.0172477 2.07315e-08 Final line search alpha, max atom move = 0.5 1.03657e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4128 | 4.4128 | 4.4128 | 0.0 | 96.99 Neigh | 0.0039649 | 0.0039649 | 0.0039649 | 0.0 | 0.09 Comm | 0.033357 | 0.033357 | 0.033357 | 0.0 | 0.73 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.02 Other | | 0.09876 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 521824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521824 -13.436161 -13.436161 -3.3478153 1.2147823 -0.9126241 -10.345604 -13.436161 0 521900 -13.436219 -13.436219 0.28143356 0.29329235 0.015823155 0.53518517 -13.436219 0 522000 -13.43622 -13.43622 0.009597916 0.022948603 0.011680908 -0.0058357635 -13.43622 0 522100 -13.43622 -13.43622 -0.0013289699 0.0040830078 -0.0021055983 -0.0059643191 -13.43622 0 522200 -13.43622 -13.43622 -0.0016170202 -0.0014801 -0.00033971027 -0.0030312503 -13.43622 0 522300 -13.43622 -13.43622 -0.00042918786 -0.00047946586 -0.00032142028 -0.00048667744 -13.43622 0 522400 -13.43622 -13.43622 -0.00020430495 -0.00023588874 -0.00036853816 -8.4879481e-06 -13.43622 0 522500 -13.43622 -13.43622 -6.885618e-06 -1.4553026e-05 -2.2538159e-05 1.643433e-05 -13.43622 0 522545 -13.43622 -13.43622 -1.1572152e-08 -7.846547e-07 9.7402383e-08 6.5253586e-07 -13.43622 0 Loop time of 4.71302 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4361605249 -13.436219737 -13.436219737 Force two-norm initial, final = 0.0346083 6.17972e-09 Force max component initial, final = 0.0336369 2.55077e-09 Final line search alpha, max atom move = 0.5 1.27539e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.569 | 4.569 | 4.569 | 0.0 | 96.95 Neigh | 0.0077078 | 0.0077078 | 0.0077078 | 0.0 | 0.16 Comm | 0.033917 | 0.033917 | 0.033917 | 0.0 | 0.72 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.02 Other | | 0.1014 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 522545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522545 -13.439248 -13.439248 -4.8560708 1.8106763 -1.2411983 -15.137691 -13.439248 0 522600 -13.439376 -13.439376 0.027061038 0.03178001 0.036675629 0.012727475 -13.439376 0 522700 -13.43938 -13.43938 0.0081080151 0.052098094 0.013449574 -0.041223622 -13.43938 0 522800 -13.43938 -13.43938 -0.009044298 0.012855152 -0.012149639 -0.027838407 -13.43938 0 522900 -13.43938 -13.43938 0.00020028412 0.0001718037 0.0002160899 0.00021295878 -13.43938 0 523000 -13.43938 -13.43938 -8.4374802e-06 -2.1979588e-05 1.8534634e-05 -2.1867487e-05 -13.43938 0 523035 -13.43938 -13.43938 1.5187498e-05 2.4024714e-05 5.0271061e-05 -2.873328e-05 -13.43938 0 Loop time of 3.12401 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4392482729 -13.4393797531 -13.4393797531 Force two-norm initial, final = 0.0506421 2.0517e-07 Force max component initial, final = 0.0492107 1.63394e-07 Final line search alpha, max atom move = 1 1.63394e-07 Iterations, force evaluations = 490 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0179 | 3.0179 | 3.0179 | 0.0 | 96.60 Neigh | 0.016088 | 0.016088 | 0.016088 | 0.0 | 0.51 Comm | 0.023246 | 0.023246 | 0.023246 | 0.0 | 0.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.02 Other | | 0.06612 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 19 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 : 523035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523035 -13.443378 -13.443378 -6.4767535 2.3244061 -1.7740507 -19.980616 -13.443378 0 523100 -13.443599 -13.443599 -0.96674893 -1.0698066 -1.1257096 -0.7047306 -13.443599 0 523200 -13.443606 -13.443606 -0.27739969 0.11202554 -0.38256449 -0.56166012 -13.443606 0 523300 -13.443608 -13.443608 -0.090525355 0.11612609 -0.22819094 -0.15951122 -13.443608 0 523400 -13.443609 -13.443609 0.094814804 0.1946929 0.11751236 -0.027760851 -13.443609 0 523500 -13.443609 -13.443609 0.053544436 0.062970429 0.070625351 0.027037529 -13.443609 0 523600 -13.443609 -13.443609 0.00303997 0.0050215456 0.0033630646 0.00073529975 -13.443609 0 523700 -13.443609 -13.443609 0.021604603 0.02339873 0.027012394 0.014402686 -13.443609 0 523790 -13.443609 -13.443609 -0.00015133198 -0.00044676575 -0.00055761421 0.00055038403 -13.443609 0 Loop time of 4.815 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4433784409 -13.4436087431 -13.4436087431 Force two-norm initial, final = 0.0668335 3.97782e-06 Force max component initial, final = 0.064941 1.81192e-06 Final line search alpha, max atom move = 1 1.81192e-06 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6572 | 4.6572 | 4.6572 | 0.0 | 96.72 Neigh | 0.018634 | 0.018634 | 0.018634 | 0.0 | 0.39 Comm | 0.035731 | 0.035731 | 0.035731 | 0.0 | 0.74 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.02 Other | | 0.1024 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 523790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523790 -13.448529 -13.448529 -7.9884272 2.5118765 -2.1879962 -24.289162 -13.448529 0 523800 -13.448802 -13.448802 -10.812315 -15.690017 -13.835658 -2.91127 -13.448802 0 523900 -13.448878 -13.448878 -0.19002502 0.11085086 -0.098688284 -0.58223763 -13.448878 0 524000 -13.448879 -13.448879 -0.020355587 0.00058541624 -0.015215619 -0.04643656 -13.448879 0 524100 -13.448879 -13.448879 -0.017986062 -0.036015939 -0.029136952 0.011194704 -13.448879 0 524200 -13.448879 -13.448879 -0.0021313934 -0.032150151 0.0059395894 0.019816381 -13.448879 0 524300 -13.448879 -13.448879 -0.0001421025 8.0024629e-05 -0.0013875336 0.00088120144 -13.448879 0 524400 -13.448879 -13.448879 -2.9338358e-06 -1.4387356e-05 -8.7022846e-06 1.4288133e-05 -13.448879 0 524496 -13.448879 -13.448879 6.3169849e-10 -8.0012682e-10 1.0778063e-09 1.617416e-09 -13.448879 0 Loop time of 4.55156 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4485293458 -13.4488788561 -13.4488788561 Force two-norm initial, final = 0.0811445 1.02349e-09 Force max component initial, final = 0.0789234 2.46669e-10 Final line search alpha, max atom move = 0.5 1.23334e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3916 | 4.3916 | 4.3916 | 0.0 | 96.48 Neigh | 0.026532 | 0.026532 | 0.026532 | 0.0 | 0.58 Comm | 0.034596 | 0.034596 | 0.034596 | 0.0 | 0.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.02 Other | | 0.09796 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524496 -13.45464 -13.45464 -9.2172337 2.9721004 -2.6596966 -27.964105 -13.45464 0 524500 -13.454812 -13.454812 -1.0943363 6.4242889 24.032748 -33.740046 -13.454812 0 524600 -13.455107 -13.455107 0.022108198 0.14610313 -0.023020069 -0.056758463 -13.455107 0 524700 -13.455109 -13.455109 0.14568091 0.15650283 0.092397339 0.18814256 -13.455109 0 524800 -13.45511 -13.45511 0.029831892 -0.052092109 0.13095943 0.010628353 -13.45511 0 524900 -13.455111 -13.455111 -0.043124265 -0.052577847 -0.081206212 0.0044112645 -13.455111 0 525000 -13.455111 -13.455111 -0.015942679 -0.027154493 -0.0048139794 -0.015859564 -13.455111 0 525100 -13.455111 -13.455111 -3.6170317e-05 -5.5547429e-05 -1.2644342e-05 -4.031918e-05 -13.455111 0 525200 -13.455111 -13.455111 1.9672582e-06 1.660924e-06 2.237932e-05 -1.8138469e-05 -13.455111 0 525207 -13.455111 -13.455111 -2.0319485e-08 9.2514804e-07 -3.657228e-07 -6.203837e-07 -13.455111 0 Loop time of 4.54312 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4546395716 -13.4551107512 -13.4551107512 Force two-norm initial, final = 0.0934875 7.5282e-09 Force max component initial, final = 0.0908342 3.00375e-09 Final line search alpha, max atom move = 0.5 1.50188e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.377 | 4.377 | 4.377 | 0.0 | 96.34 Neigh | 0.032867 | 0.032867 | 0.032867 | 0.0 | 0.72 Comm | 0.034799 | 0.034799 | 0.034799 | 0.0 | 0.77 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.02 Other | | 0.09751 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 36 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 : 525207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525207 -13.461517 -13.461517 -10.143213 3.138149 -3.0019437 -30.565845 -13.461517 0 525300 -13.462087 -13.462087 -0.09059971 -0.080880985 -0.12871048 -0.062207666 -13.462087 0 525400 -13.46209 -13.46209 0.14181265 0.18683755 -0.23175332 0.47035373 -13.46209 0 525500 -13.462091 -13.462091 -0.14335209 -0.15313933 -0.26460371 -0.012313224 -13.462091 0 525600 -13.462092 -13.462092 -0.006060363 0.0042681609 -0.014053414 -0.0083958358 -13.462092 0 525700 -13.462092 -13.462092 -0.00010129316 -0.00017819958 0.00012778512 -0.00025346502 -13.462092 0 525704 -13.462092 -13.462092 -0.00057453708 -0.00014506166 -0.00094233132 -0.00063621827 -13.462092 0 Loop time of 3.26163 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4615166557 -13.4620918636 -13.4620918636 Force two-norm initial, final = 0.102179 4.08262e-06 Force max component initial, final = 0.0992481 3.05871e-06 Final line search alpha, max atom move = 1 3.05871e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1439 | 3.1439 | 3.1439 | 0.0 | 96.39 Neigh | 0.02279 | 0.02279 | 0.02279 | 0.0 | 0.70 Comm | 0.024805 | 0.024805 | 0.024805 | 0.0 | 0.76 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.00 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.02 Other | | 0.06946 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 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 : 525704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525704 -13.468803 -13.468803 -10.647393 3.068503 -3.2226737 -31.788008 -13.468803 0 525800 -13.469422 -13.469422 -0.83573517 -0.39633273 -0.71869341 -1.3921794 -13.469422 0 525900 -13.469427 -13.469427 0.058294322 0.053014228 0.057133286 0.064735453 -13.469427 0 526000 -13.469427 -13.469427 0.00022366719 0.00065843997 9.8571541e-05 -8.6009938e-05 -13.469427 0 526100 -13.469427 -13.469427 -0.00051828423 -0.0018728528 0.0010125665 -0.00069456638 -13.469427 0 526200 -13.469427 -13.469427 0.0009123474 -0.00036860522 0.0022741717 0.00083147575 -13.469427 0 526300 -13.469427 -13.469427 0.00056927221 0.00066192848 0.0004066888 0.00063919934 -13.469427 0 526400 -13.469427 -13.469427 8.2095146e-05 0.00046238936 -0.00038450612 0.0001684022 -13.469427 0 526413 -13.469427 -13.469427 3.4840577e-07 1.8119063e-05 1.7138683e-05 -3.4212529e-05 -13.469427 0 Loop time of 4.71079 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4688032911 -13.469426965 -13.469426965 Force two-norm initial, final = 0.106196 2.27633e-07 Force max component initial, final = 0.103175 1.1105e-07 Final line search alpha, max atom move = 0.5 5.55252e-08 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5291 | 4.5291 | 4.5291 | 0.0 | 96.14 Neigh | 0.043428 | 0.043428 | 0.043428 | 0.0 | 0.92 Comm | 0.036538 | 0.036538 | 0.036538 | 0.0 | 0.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.02 Other | | 0.1008 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526413 -13.475874 -13.475874 -9.9677737 2.9621814 -3.2514336 -29.614069 -13.475874 0 526500 -13.476412 -13.476412 0.68435041 0.99702512 0.17108959 0.88493652 -13.476412 0 526600 -13.47643 -13.47643 -0.18550224 0.010201207 -0.76305379 0.19634587 -13.47643 0 526700 -13.47643 -13.47643 0.0023300828 0.16302737 -0.075858205 -0.080178921 -13.47643 0 526800 -13.47643 -13.47643 -0.010609239 0.0052354917 0.012211172 -0.04927438 -13.47643 0 526900 -13.47643 -13.47643 -0.00068963515 -0.0020742539 0.0011452831 -0.0011399347 -13.47643 0 527000 -13.47643 -13.47643 -0.0058199064 -0.025255784 -0.0073467 0.015142765 -13.47643 0 527100 -13.47643 -13.47643 -0.0019922566 -0.005581125 -0.0083679644 0.0079723197 -13.47643 0 527200 -13.47643 -13.47643 5.3961688e-05 -0.00025325592 -0.00059410234 0.0010092433 -13.47643 0 527300 -13.47643 -13.47643 2.2086215e-05 6.3495404e-05 3.171632e-05 -2.8953079e-05 -13.47643 0 527400 -13.47643 -13.47643 -2.6850454e-06 -1.9236443e-06 -1.491666e-06 -4.6398259e-06 -13.47643 0 527470 -13.47643 -13.47643 7.6228995e-10 1.3540147e-10 1.6184507e-09 5.3301772e-10 -13.47643 0 Loop time of 6.91714 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4758739543 -13.4764304926 -13.4764304926 Force two-norm initial, final = 0.0990913 1.45529e-10 Force max component initial, final = 0.0960787 3.13884e-11 Final line search alpha, max atom move = 0.5 1.56942e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6634 | 6.6634 | 6.6634 | 0.0 | 96.33 Neigh | 0.050996 | 0.050996 | 0.050996 | 0.0 | 0.74 Comm | 0.052875 | 0.052875 | 0.052875 | 0.0 | 0.76 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.02 Other | | 0.1486 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 527470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527470 -13.481717 -13.481717 -8.1526697 2.4418656 -2.9757928 -23.924082 -13.481717 0 527500 -13.482053 -13.482053 3.3762685 8.0007101 1.7299518 0.39814365 -13.482053 0 527600 -13.482069 -13.482069 -0.45617254 -0.97975127 0.12169299 -0.51045933 -13.482069 0 527700 -13.482075 -13.482075 0.095480732 0.3140024 0.24911303 -0.27667324 -13.482075 0 527800 -13.482078 -13.482078 0.1800406 0.14542175 -0.075436593 0.47013665 -13.482078 0 527900 -13.48208 -13.48208 -0.035018481 0.0023278124 -0.070915537 -0.036467719 -13.48208 0 528000 -13.48208 -13.48208 -0.01866442 -0.018587563 -0.028913863 -0.0084918317 -13.48208 0 528100 -13.48208 -13.48208 -0.0029215751 -0.0051926192 -0.014150408 0.010578302 -13.48208 0 528200 -13.48208 -13.48208 -0.017464688 -0.018201522 -0.018338658 -0.015853885 -13.48208 0 528300 -13.48208 -13.48208 -0.00023334515 0.00032202533 0.00098005275 -0.0020021135 -13.48208 0 528400 -13.48208 -13.48208 0.00032255506 0.00064301331 0.0010918228 -0.00076717088 -13.48208 0 528500 -13.48208 -13.48208 0.00049909413 0.00091588001 0.00043303226 0.00014837013 -13.48208 0 528530 -13.48208 -13.48208 5.4491396e-07 -1.4216748e-05 -1.1138135e-05 2.6989625e-05 -13.48208 0 Loop time of 6.89965 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4817173381 -13.4820801804 -13.4820801804 Force two-norm initial, final = 0.0801978 3.18522e-07 Force max component initial, final = 0.0775892 8.7537e-08 Final line search alpha, max atom move = 0.5 4.37685e-08 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6729 | 6.6729 | 6.6729 | 0.0 | 96.71 Neigh | 0.026008 | 0.026008 | 0.026008 | 0.0 | 0.38 Comm | 0.051159 | 0.051159 | 0.051159 | 0.0 | 0.74 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.02 Other | | 0.1481 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 29 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 : 528530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528530 -13.485089 -13.485089 -4.764609 1.6346741 -2.1250328 -13.803468 -13.485089 0 528600 -13.485202 -13.485202 -0.072521238 -0.076725128 0.062105073 -0.20294366 -13.485202 0 528700 -13.485204 -13.485204 -0.00035292802 -0.032257457 -0.0029280654 0.034126739 -13.485204 0 528800 -13.485204 -13.485204 0.0024521611 0.0058446779 0.0055867172 -0.0040749119 -13.485204 0 528900 -13.485204 -13.485204 -0.018600749 -0.010391653 -0.052676034 0.0072654389 -13.485204 0 529000 -13.485204 -13.485204 0.0046599422 0.0042435327 0.004239591 0.005496703 -13.485204 0 529100 -13.485204 -13.485204 1.396635e-05 -8.4326486e-05 2.7094785e-05 9.913075e-05 -13.485204 0 529200 -13.485204 -13.485204 -1.5784207e-06 -1.8815631e-06 6.2861035e-06 -9.1398024e-06 -13.485204 0 529300 -13.485204 -13.485204 -1.5257703e-06 -8.7168485e-07 -2.1043021e-06 -1.6013239e-06 -13.485204 0 529400 -13.485204 -13.485204 -1.5972697e-09 -4.857498e-09 1.4452445e-08 -1.4386756e-08 -13.485204 0 529500 -13.485204 -13.485204 -7.3324013e-09 -3.4607991e-09 -8.3063729e-09 -1.0230032e-08 -13.485204 0 529588 -13.485204 -13.485204 6.7680165e-10 6.4276841e-10 6.5874599e-10 7.2889055e-10 -13.485204 0 Loop time of 6.93241 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4850891557 -13.4852039313 -13.4852039313 Force two-norm initial, final = 0.0464908 5.90727e-12 Force max component initial, final = 0.0447534 2.36329e-12 Final line search alpha, max atom move = 0.5 1.18165e-12 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7192 | 6.7192 | 6.7192 | 0.0 | 96.92 Neigh | 0.01482 | 0.01482 | 0.01482 | 0.0 | 0.21 Comm | 0.049728 | 0.049728 | 0.049728 | 0.0 | 0.72 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.02 Other | | 0.1473 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529588 -13.48495 -13.48495 0.53867288 1.0232304 -0.53268428 1.1254725 -13.48495 0 529600 -13.484951 -13.484951 0.048758246 0.076440623 0.016390355 0.053443759 -13.484951 0 529700 -13.484951 -13.484951 -0.023675835 -0.028955505 -0.023910457 -0.018161544 -13.484951 0 529800 -13.484951 -13.484951 -0.0031569338 -0.0039956305 -0.0025446884 -0.0029304824 -13.484951 0 529900 -13.484951 -13.484951 -0.00024601266 -0.00031802 -0.00015969808 -0.00026031991 -13.484951 0 530000 -13.484951 -13.484951 -2.602727e-06 2.5592002e-05 -2.8081149e-05 -5.3190335e-06 -13.484951 0 530100 -13.484951 -13.484951 6.5126689e-06 1.1235094e-05 2.2889199e-06 6.0139927e-06 -13.484951 0 530200 -13.484951 -13.484951 7.7977979e-07 1.973998e-07 1.2999482e-06 8.4199133e-07 -13.484951 0 530300 -13.484951 -13.484951 -3.0867417e-08 -8.7850949e-09 -8.2385811e-08 -1.4313459e-09 -13.484951 0 530303 -13.484951 -13.484951 -1.1059243e-10 -2.8882742e-10 8.934575e-12 -5.1884441e-11 -13.484951 0 Loop time of 4.58864 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4849504284 -13.4849511467 -13.4849511467 Force two-norm initial, final = 0.00527228 2.48005e-11 Force max component initial, final = 0.00364839 5.63828e-12 Final line search alpha, max atom move = 0.5 2.81914e-12 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4569 | 4.4569 | 4.4569 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032646 | 0.032646 | 0.032646 | 0.0 | 0.71 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.02 Other | | 0.09815 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530303 -13.481152 -13.481152 5.9228687 -0.029500964 0.74361357 17.054494 -13.481152 0 530400 -13.481311 -13.481311 -0.013654676 0.031768164 0.014121273 -0.086853464 -13.481311 0 530500 -13.481312 -13.481312 0.053150649 0.077498539 0.075608933 0.0063444766 -13.481312 0 530600 -13.481312 -13.481312 0.014658236 0.012834029 0.020161471 0.01097921 -13.481312 0 530700 -13.481312 -13.481312 -0.0018660115 -0.0016681031 -0.001291295 -0.0026386364 -13.481312 0 530800 -13.481312 -13.481312 -0.00091525986 -0.0015376562 -0.0012661595 5.8036105e-05 -13.481312 0 530900 -13.481312 -13.481312 -8.8670654e-06 -2.6022197e-05 -2.7799453e-05 2.7220454e-05 -13.481312 0 531000 -13.481312 -13.481312 3.8575022e-06 1.2628602e-06 -3.3039496e-07 1.0640041e-05 -13.481312 0 531009 -13.481312 -13.481312 -4.2504976e-09 -4.0048689e-08 3.3914362e-08 -6.6171659e-09 -13.481312 0 Loop time of 4.60169 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4811523282 -13.4813115606 -13.4813115606 Force two-norm initial, final = 0.056487 1.83956e-09 Force max component initial, final = 0.0552856 3.37363e-10 Final line search alpha, max atom move = 0.5 1.68682e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.457 | 4.457 | 4.457 | 0.0 | 96.86 Neigh | 0.010831 | 0.010831 | 0.010831 | 0.0 | 0.24 Comm | 0.033669 | 0.033669 | 0.033669 | 0.0 | 0.73 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.02 Other | | 0.09922 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 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 : 531009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531009 -13.474653 -13.474653 10.101945 -1.2564174 1.9159254 29.646327 -13.474653 0 531100 -13.475116 -13.475116 0.064954472 0.46427841 -0.22763267 -0.04178232 -13.475116 0 531200 -13.47512 -13.47512 0.10313424 -0.00050837873 -0.043333204 0.35324431 -13.47512 0 531300 -13.475121 -13.475121 0.05439387 -0.0794848 0.27672272 -0.034056308 -13.475121 0 531400 -13.475124 -13.475124 -0.013210439 0.018651084 -0.068236236 0.0099538352 -13.475124 0 531500 -13.475124 -13.475124 0.0010578143 0.003937586 0.003646009 -0.004410152 -13.475124 0 531600 -13.475124 -13.475124 -0.0028480075 -0.0021038793 -0.0074110224 0.00097087909 -13.475124 0 531700 -13.475124 -13.475124 -3.7977226e-06 -3.5568647e-07 4.7707608e-07 -1.1514558e-05 -13.475124 0 531774 -13.475124 -13.475124 -9.6503016e-07 -7.9527769e-08 -1.15365e-06 -1.6619127e-06 -13.475124 0 Loop time of 4.82803 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4746528189 -13.4751240652 -13.4751240652 Force two-norm initial, final = 0.0984578 9.70574e-09 Force max component initial, final = 0.0961228 5.38807e-09 Final line search alpha, max atom move = 0.5 2.69403e-09 Iterations, force evaluations = 765 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6691 | 4.6691 | 4.6691 | 0.0 | 96.71 Neigh | 0.018563 | 0.018563 | 0.018563 | 0.0 | 0.38 Comm | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.74 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.02 Other | | 0.1036 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 531774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531774 -13.466853 -13.466853 12.575094 -2.3871426 2.6624601 37.449965 -13.466853 0 531800 -13.467501 -13.467501 0.99487984 2.3488629 0.083916598 0.55186002 -13.467501 0 531900 -13.467568 -13.467568 0.26306838 0.60417223 0.42239393 -0.23736102 -13.467568 0 532000 -13.467574 -13.467574 -0.063403859 -0.052081791 -0.1947529 0.056623117 -13.467574 0 532100 -13.467575 -13.467575 -0.077601623 0.1210394 -0.11503052 -0.23881376 -13.467575 0 532200 -13.467576 -13.467576 -0.0011759282 0.0095873905 0.017956946 -0.031072121 -13.467576 0 532300 -13.467576 -13.467576 0.00092468064 0.00074038981 0.00091458709 0.001119065 -13.467576 0 532400 -13.467576 -13.467576 -0.00019881373 -0.00022062619 -0.00019946354 -0.00017635147 -13.467576 0 532480 -13.467576 -13.467576 9.7777911e-09 1.9228513e-07 -1.9044829e-07 2.7496527e-08 -13.467576 0 Loop time of 4.67524 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4668534017 -13.4675758188 -13.4675758188 Force two-norm initial, final = 0.124556 6.28458e-09 Force max component initial, final = 0.121464 1.31717e-09 Final line search alpha, max atom move = 0.5 6.58583e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.506 | 4.506 | 4.506 | 0.0 | 96.38 Neigh | 0.032913 | 0.032913 | 0.032913 | 0.0 | 0.70 Comm | 0.035435 | 0.035435 | 0.035435 | 0.0 | 0.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.02 Other | | 0.09995 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 532480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532480 -13.45889 -13.45889 13.347046 -3.0183868 2.9909962 40.068527 -13.45889 0 532500 -13.459607 -13.459607 0.96925447 0.62860907 1.4210599 0.85809438 -13.459607 0 532600 -13.459699 -13.459699 -0.1105241 0.1274502 -0.11604276 -0.34297975 -13.459699 0 532700 -13.459699 -13.459699 -0.0050672169 -0.042315684 0.001501358 0.025612675 -13.459699 0 532800 -13.459699 -13.459699 -0.011223281 0.019478892 0.021567936 -0.074716672 -13.459699 0 532900 -13.459699 -13.459699 -0.03800386 -0.062176753 -0.020451808 -0.031383018 -13.459699 0 533000 -13.459699 -13.459699 -0.00083214534 0.00067176564 -0.00068782659 -0.0024803751 -13.459699 0 533100 -13.459699 -13.459699 0.00087076162 0.0014497215 0.00027811758 0.00088444577 -13.459699 0 533186 -13.459699 -13.459699 -1.3545167e-08 -1.7095461e-07 1.0463076e-07 2.5688348e-08 -13.459699 0 Loop time of 4.49145 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4588899384 -13.4596992113 -13.4596992113 Force two-norm initial, final = 0.133403 2.273e-08 Force max component initial, final = 0.13001 5.48916e-09 Final line search alpha, max atom move = 0.5 2.74458e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3339 | 4.3339 | 4.3339 | 0.0 | 96.49 Neigh | 0.026219 | 0.026219 | 0.026219 | 0.0 | 0.58 Comm | 0.033902 | 0.033902 | 0.033902 | 0.0 | 0.75 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.02 Other | | 0.09646 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 533186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533186 -13.455767 -13.455767 6.1646538 1.3985263 -1.4377648 18.5332 -13.455767 0 533200 -13.455912 -13.455912 0.64948817 0.52734061 0.57545952 0.84566436 -13.455912 0 533300 -13.455944 -13.455944 0.25826318 0.22277555 -0.083306095 0.63532008 -13.455944 0 533400 -13.455948 -13.455948 -0.1129775 -0.30653424 0.16564977 -0.19804804 -13.455948 0 533500 -13.455948 -13.455948 -0.0059596507 -0.0090171723 0.013909632 -0.022771412 -13.455948 0 533600 -13.455948 -13.455948 -0.00033946531 0.0020898194 -0.001643514 -0.0014647013 -13.455948 0 533700 -13.455948 -13.455948 0.00012052171 -0.00024187644 0.000438463 0.00016497858 -13.455948 0 533800 -13.455948 -13.455948 3.1199185e-06 7.7470877e-06 -8.261184e-07 2.4387862e-06 -13.455948 0 533892 -13.455948 -13.455948 4.910264e-10 3.5654678e-08 -1.9808973e-08 -1.4372626e-08 -13.455948 0 Loop time of 4.547 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4557674399 -13.4559478037 -13.4559478037 Force two-norm initial, final = 0.0617087 4.09958e-09 Force max component initial, final = 0.0601614 8.35528e-10 Final line search alpha, max atom move = 0.5 4.17764e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3911 | 4.3911 | 4.3911 | 0.0 | 96.57 Neigh | 0.022985 | 0.022985 | 0.022985 | 0.0 | 0.51 Comm | 0.034304 | 0.034304 | 0.034304 | 0.0 | 0.75 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.09769 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 533892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533892 -13.447538 -13.447538 13.358346 -2.6859437 2.3638865 40.397095 -13.447538 0 533900 -13.448079 -13.448079 -1.6717503 -1.0182677 -1.0426734 -2.9543099 -13.448079 0 534000 -13.448318 -13.448318 -0.68934191 -0.28046598 -0.32755846 -1.4600013 -13.448318 0 534100 -13.44833 -13.44833 0.025391733 -0.038338336 0.45278567 -0.33827214 -13.44833 0 534200 -13.448331 -13.448331 0.10016704 0.055927184 0.28755723 -0.042983277 -13.448331 0 534300 -13.448332 -13.448332 -0.055157095 0.081721342 -0.095958086 -0.15123454 -13.448332 0 534400 -13.448333 -13.448333 -0.049078426 -0.064639028 -0.010915373 -0.071680878 -13.448333 0 534500 -13.448333 -13.448333 -0.0055147034 0.0010855902 -0.01267527 -0.0049544302 -13.448333 0 534600 -13.448333 -13.448333 2.298067e-05 -0.00045114557 0.00028093355 0.00023915403 -13.448333 0 534700 -13.448333 -13.448333 -0.00074496939 -0.00088252706 -0.00037261871 -0.0009797624 -13.448333 0 534781 -13.448333 -13.448333 -0.0004544717 -0.00058715774 -0.0002111408 -0.00056511655 -13.448333 0 Loop time of 5.67695 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4475379655 -13.4483325202 -13.4483325202 Force two-norm initial, final = 0.134238 2.81579e-06 Force max component initial, final = 0.131163 1.90748e-06 Final line search alpha, max atom move = 1 1.90748e-06 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4804 | 5.4804 | 5.4804 | 0.0 | 96.54 Neigh | 0.030662 | 0.030662 | 0.030662 | 0.0 | 0.54 Comm | 0.042717 | 0.042717 | 0.042717 | 0.0 | 0.75 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.02 Other | | 0.122 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 534781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534781 -13.44096 -13.44096 11.664966 -3.0470037 1.9948573 36.047046 -13.44096 0 534800 -13.441523 -13.441523 -0.43845055 -1.5452094 -0.20146165 0.43131943 -13.441523 0 534900 -13.441573 -13.441573 -0.36587201 -0.46670527 -0.59578014 -0.035130622 -13.441573 0 535000 -13.441593 -13.441593 -0.64095316 -0.40738809 -0.88756259 -0.62790879 -13.441593 0 535100 -13.441594 -13.441594 0.020817145 -0.030999942 0.025240523 0.068210854 -13.441594 0 535200 -13.441594 -13.441594 -0.0064332915 -0.041532423 0.0064496444 0.015782905 -13.441594 0 535300 -13.441594 -13.441594 -4.3498676e-05 0.00084223904 -0.0014459384 0.0004732033 -13.441594 0 535400 -13.441594 -13.441594 -4.4011474e-06 -2.2648606e-05 5.5698519e-06 3.8753114e-06 -13.441594 0 535494 -13.441594 -13.441594 8.9866012e-08 -8.6269177e-08 6.7103216e-08 2.88764e-07 -13.441594 0 Loop time of 4.61983 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4409597332 -13.4415940025 -13.4415940025 Force two-norm initial, final = 0.119938 1.45873e-09 Force max component initial, final = 0.117094 9.37989e-10 Final line search alpha, max atom move = 0.5 4.68994e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4674 | 4.4674 | 4.4674 | 0.0 | 96.70 Neigh | 0.017986 | 0.017986 | 0.017986 | 0.0 | 0.39 Comm | 0.034395 | 0.034395 | 0.034395 | 0.0 | 0.74 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.02 Other | | 0.09914 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 535494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535494 -13.435404 -13.435404 9.9702189 -2.7869721 1.7631543 30.934474 -13.435404 0 535500 -13.435716 -13.435716 -6.5418074 -10.818795 -9.9685379 1.161911 -13.435716 0 535600 -13.43587 -13.43587 -0.2082647 -0.22652344 -0.20792205 -0.19034862 -13.43587 0 535700 -13.435873 -13.435873 0.0033154955 0.026905676 0.09548323 -0.11244242 -13.435873 0 535800 -13.435873 -13.435873 -0.0027173129 -0.0022437441 -0.01410972 0.0082015252 -13.435873 0 535900 -13.435873 -13.435873 0.0026726096 -0.00035055472 0.0016794391 0.0066889445 -13.435873 0 536000 -13.435873 -13.435873 0.00034883264 0.00040453605 8.2524315e-05 0.00055943755 -13.435873 0 536100 -13.435873 -13.435873 5.8262398e-05 9.3563633e-05 4.8282554e-05 3.2941008e-05 -13.435873 0 536200 -13.435873 -13.435873 2.6387563e-09 -4.0900422e-07 2.5177494e-07 1.6514555e-07 -13.435873 0 Loop time of 4.5178 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4354043283 -13.4358726898 -13.4358726898 Force two-norm initial, final = 0.102982 2.84524e-08 Force max component initial, final = 0.100529 6.52432e-09 Final line search alpha, max atom move = 0.5 3.26216e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3566 | 4.3566 | 4.3566 | 0.0 | 96.43 Neigh | 0.029558 | 0.029558 | 0.029558 | 0.0 | 0.65 Comm | 0.034213 | 0.034213 | 0.034213 | 0.0 | 0.76 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.02 Other | | 0.09648 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 536200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536200 -13.430898 -13.430898 8.028649 -2.5010496 1.4315864 25.15541 -13.430898 0 536300 -13.431206 -13.431206 -0.25336708 -0.06633415 -0.35124455 -0.34252254 -13.431206 0 536400 -13.431208 -13.431208 -0.069876955 -0.064754609 -0.034622709 -0.11025355 -13.431208 0 536500 -13.431212 -13.431212 -0.11410841 -0.25748439 0.067102811 -0.15194363 -13.431212 0 536600 -13.431213 -13.431213 -0.0022894391 -0.013867812 -0.029367829 0.036367324 -13.431213 0 536700 -13.431213 -13.431213 -0.00045886291 -0.0008348503 -0.00041107838 -0.00013066005 -13.431213 0 536800 -13.431213 -13.431213 -4.7191291e-05 -0.00016577436 0.00028269875 -0.00025849826 -13.431213 0 536900 -13.431213 -13.431213 -3.8273664e-07 -7.0759095e-06 -9.972725e-07 6.9249721e-06 -13.431213 0 536906 -13.431213 -13.431213 1.0271514e-07 3.5754983e-08 1.4181828e-07 1.3057216e-07 -13.431213 0 Loop time of 4.54069 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.43089848 -13.4312132928 -13.4312132928 Force two-norm initial, final = 0.083832 1.05113e-08 Force max component initial, final = 0.0817786 1.76219e-09 Final line search alpha, max atom move = 0.5 8.81095e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3908 | 4.3908 | 4.3908 | 0.0 | 96.70 Neigh | 0.018542 | 0.018542 | 0.018542 | 0.0 | 0.41 Comm | 0.03328 | 0.03328 | 0.03328 | 0.0 | 0.73 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.02 Other | | 0.09714 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 536906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536906 -13.427427 -13.427427 6.2225401 -1.9803686 1.1014053 19.546584 -13.427427 0 537000 -13.427615 -13.427615 -0.107005 -0.35088187 0.039626272 -0.0097594061 -13.427615 0 537100 -13.427617 -13.427617 0.33491855 0.70482484 0.13658342 0.16334741 -13.427617 0 537200 -13.427617 -13.427617 0.011156062 0.0017421808 0.0039404532 0.027785551 -13.427617 0 537300 -13.427617 -13.427617 -0.010434233 -0.011264001 0.001985175 -0.022023874 -13.427617 0 537400 -13.427617 -13.427617 -4.7192905e-05 0.00040695544 -0.00038556632 -0.00016296784 -13.427617 0 537477 -13.427617 -13.427617 -0.00011693417 -0.00013920769 -0.00015111267 -6.0482154e-05 -13.427617 0 Loop time of 3.72347 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4274267137 -13.4276174976 -13.4276174976 Force two-norm initial, final = 0.0651398 7.59486e-07 Force max component initial, final = 0.0635642 4.91517e-07 Final line search alpha, max atom move = 1 4.91517e-07 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6017 | 3.6017 | 3.6017 | 0.0 | 96.73 Neigh | 0.013119 | 0.013119 | 0.013119 | 0.0 | 0.35 Comm | 0.027592 | 0.027592 | 0.027592 | 0.0 | 0.74 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.02 Other | | 0.08033 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 537477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537477 -13.424969 -13.424969 4.4545953 -1.4101882 0.80229597 13.971678 -13.424969 0 537500 -13.425054 -13.425054 0.11903035 0.26785302 -0.035945021 0.12518306 -13.425054 0 537600 -13.425066 -13.425066 0.015444616 -0.056347584 0.06494426 0.037737174 -13.425066 0 537700 -13.425066 -13.425066 0.0033220649 0.019210723 -0.0042626463 -0.004981882 -13.425066 0 537800 -13.425066 -13.425066 -0.00087241984 0.00080057843 -0.0033874275 -3.0410403e-05 -13.425066 0 537900 -13.425066 -13.425066 4.1439446e-05 0.00020270496 0.00014202991 -0.00022041654 -13.425066 0 538000 -13.425066 -13.425066 1.3267456e-07 -3.7365352e-08 -1.9816452e-08 4.5520549e-07 -13.425066 0 538100 -13.425066 -13.425066 -3.7871923e-08 -3.3928566e-08 -1.7538991e-08 -6.2148212e-08 -13.425066 0 538200 -13.425066 -13.425066 2.8330712e-10 2.2494296e-09 -5.9128221e-10 -8.0822598e-10 -13.425066 0 538216 -13.425066 -13.425066 5.8571084e-10 1.4966456e-09 2.4491897e-10 1.5567975e-11 -13.425066 0 Loop time of 4.76921 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4249685776 -13.4250660448 -13.4250660448 Force two-norm initial, final = 0.0465481 5.76503e-12 Force max component initial, final = 0.0454461 4.86913e-12 Final line search alpha, max atom move = 1 4.86913e-12 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6204 | 4.6204 | 4.6204 | 0.0 | 96.88 Neigh | 0.0091662 | 0.0091662 | 0.0091662 | 0.0 | 0.19 Comm | 0.034902 | 0.034902 | 0.034902 | 0.0 | 0.73 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.02 Other | | 0.1036 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 538216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538216 -13.423512 -13.423512 2.5604543 -0.96026035 0.44030235 8.2013209 -13.423512 0 538300 -13.423546 -13.423546 0.027558802 0.083959151 0.0014254524 -0.0027081988 -13.423546 0 538400 -13.423546 -13.423546 -0.0072027801 -0.0085601188 0.00015069758 -0.013198919 -13.423546 0 538500 -13.423546 -13.423546 0.001804982 0.0072020919 -0.0061612299 0.0043740839 -13.423546 0 538600 -13.423546 -13.423546 -0.0011935748 -0.0076247422 0.001988613 0.0020554048 -13.423546 0 538700 -13.423546 -13.423546 -0.0011460328 -0.0063985171 0.005989789 -0.0030293703 -13.423546 0 538800 -13.423546 -13.423546 -0.00042468558 -0.00010886701 0.00055945129 -0.001724641 -13.423546 0 538900 -13.423546 -13.423546 -0.00043272704 0.0011845467 -0.0024696657 -1.3062127e-05 -13.423546 0 539000 -13.423546 -13.423546 0.00022868176 -0.0011600204 -0.00017265509 0.0020187208 -13.423546 0 539100 -13.423546 -13.423546 4.2815724e-07 -1.7259111e-07 1.2445533e-06 2.1250952e-07 -13.423546 0 539107 -13.423546 -13.423546 1.2110749e-06 2.703963e-06 8.0703671e-08 8.4855794e-07 -13.423546 0 Loop time of 5.73912 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.423511614 -13.4235462425 -13.4235462425 Force two-norm initial, final = 0.0273747 1.0435e-08 Force max component initial, final = 0.0266815 8.79786e-09 Final line search alpha, max atom move = 0.5 4.39893e-09 Iterations, force evaluations = 891 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5615 | 5.5615 | 5.5615 | 0.0 | 96.91 Neigh | 0.0096543 | 0.0096543 | 0.0096543 | 0.0 | 0.17 Comm | 0.042056 | 0.042056 | 0.042056 | 0.0 | 0.73 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.02 Other | | 0.1247 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 539107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539107 -13.423033 -13.423033 0.97131907 -0.12503386 0.23483526 2.8041558 -13.423033 0 539200 -13.423037 -13.423037 -0.015684845 -0.017156956 -0.0091554201 -0.02074216 -13.423037 0 539300 -13.423037 -13.423037 -0.009252965 -0.0099714417 -0.01222416 -0.005563293 -13.423037 0 539400 -13.423037 -13.423037 8.6905101e-05 0.00026367962 0.00015212856 -0.00015509288 -13.423037 0 539462 -13.423037 -13.423037 -3.5447786e-09 -1.2664891e-07 8.1275007e-08 3.4739567e-08 -13.423037 0 Loop time of 2.26739 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4230334021 -13.4230374601 -13.4230374601 Force two-norm initial, final = 0.00932254 2.17332e-08 Force max component initial, final = 0.00912376 6.15787e-09 Final line search alpha, max atom move = 0.5 3.07894e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1977 | 2.1977 | 2.1977 | 0.0 | 96.93 Neigh | 0.004004 | 0.004004 | 0.004004 | 0.0 | 0.18 Comm | 0.016558 | 0.016558 | 0.016558 | 0.0 | 0.73 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.02 Other | | 0.04865 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 539462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539462 -13.423529 -13.423529 -0.74341447 0.42723916 -0.13980882 -2.5176737 -13.423529 0 539500 -13.423532 -13.423532 0.005985488 -0.041002901 0.035296551 0.023662814 -13.423532 0 539600 -13.423532 -13.423532 0.00061143849 -0.00074689905 -0.00045642539 0.0030376399 -13.423532 0 539700 -13.423532 -13.423532 -0.0010074736 -0.0023780467 0.00019392085 -0.000838295 -13.423532 0 539800 -13.423532 -13.423532 6.3638096e-07 3.4825504e-05 -1.6897643e-05 -1.6018718e-05 -13.423532 0 539817 -13.423532 -13.423532 -2.7441758e-08 1.2514607e-07 9.9909863e-08 -3.0738121e-07 -13.423532 0 Loop time of 2.23477 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4235289811 -13.4235324066 -13.4235324066 Force two-norm initial, final = 0.00846764 6.15018e-08 Force max component initial, final = 0.00819197 1.53251e-08 Final line search alpha, max atom move = 0.5 7.66254e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1681 | 2.1681 | 2.1681 | 0.0 | 97.02 Neigh | 0.0020039 | 0.0020039 | 0.0020039 | 0.0 | 0.09 Comm | 0.016302 | 0.016302 | 0.016302 | 0.0 | 0.73 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.00 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.02 Other | | 0.04792 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 539817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539817 -13.425006 -13.425006 -2.5592414 0.68822921 -0.46575804 -7.9001954 -13.425006 0 539900 -13.425036 -13.425036 -0.31584691 -0.26488767 -0.12211296 -0.56054011 -13.425036 0 540000 -13.425038 -13.425038 -0.30845609 -0.40146791 -0.21409602 -0.30980433 -13.425038 0 540100 -13.425038 -13.425038 0.0013679656 -0.13216056 0.026278297 0.10998616 -13.425038 0 540200 -13.425039 -13.425039 0.021104035 -0.012172026 0.15834326 -0.08285913 -13.425039 0 540300 -13.425039 -13.425039 0.0025056231 -0.0014823164 0.00018930559 0.0088098802 -13.425039 0 540400 -13.425039 -13.425039 0.0013055412 0.00069460644 0.0046011243 -0.0013791071 -13.425039 0 540500 -13.425039 -13.425039 -0.0022009489 -0.0027767678 -0.003035018 -0.00079106079 -13.425039 0 540533 -13.425039 -13.425039 3.5846354e-05 5.8794632e-05 -3.2181361e-05 8.0925791e-05 -13.425039 0 Loop time of 4.67353 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4250060286 -13.4250389877 -13.4250389877 Force two-norm initial, final = 0.0262833 5.50211e-07 Force max component initial, final = 0.0257047 2.63306e-07 Final line search alpha, max atom move = 0.5 1.31653e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5329 | 4.5329 | 4.5329 | 0.0 | 96.99 Neigh | 0.0050032 | 0.0050032 | 0.0050032 | 0.0 | 0.11 Comm | 0.034354 | 0.034354 | 0.034354 | 0.0 | 0.74 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.02 Other | | 0.1003 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540533 -13.427477 -13.427477 -4.0250457 1.3621945 -0.66485294 -12.772479 -13.427477 0 540600 -13.427565 -13.427565 -0.019524755 -0.034158552 -0.039590583 0.01517487 -13.427565 0 540700 -13.427567 -13.427567 0.015396092 0.048884181 0.0072578777 -0.0099537833 -13.427567 0 540800 -13.427567 -13.427567 0.023684273 -0.00079925079 0.065261327 0.0065907441 -13.427567 0 540900 -13.427567 -13.427567 0.001540856 0.0028575095 -0.0012751392 0.0030401979 -13.427567 0 541000 -13.427567 -13.427567 0.00069800888 0.00052038244 0.0017440204 -0.00017037625 -13.427567 0 541019 -13.427567 -13.427567 -0.00022078685 -0.00012671171 -0.0002733932 -0.00026225564 -13.427567 0 Loop time of 3.19086 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4274765487 -13.4275667016 -13.4275667016 Force two-norm initial, final = 0.0425796 1.42312e-06 Force max component initial, final = 0.0415531 8.89297e-07 Final line search alpha, max atom move = 1 8.89297e-07 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0886 | 3.0886 | 3.0886 | 0.0 | 96.80 Neigh | 0.010415 | 0.010415 | 0.010415 | 0.0 | 0.33 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 0.73 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.02 Other | | 0.06801 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 541019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541019 -13.430957 -13.430957 -5.631495 1.7433709 -0.97894167 -17.658914 -13.430957 0 541100 -13.431131 -13.431131 0.32664513 1.553347 0.60324243 -1.176654 -13.431131 0 541200 -13.431133 -13.431133 0.14276023 0.10468523 0.069731945 0.25386353 -13.431133 0 541300 -13.431133 -13.431133 -0.026045964 -0.079788582 -0.045326438 0.04697713 -13.431133 0 541400 -13.431133 -13.431133 0.042910402 0.10026685 -0.017258412 0.045722764 -13.431133 0 541500 -13.431133 -13.431133 -0.00042548032 -0.00068054001 -0.0052478097 0.0046519088 -13.431133 0 541600 -13.431133 -13.431133 0.003900741 0.0058266863 0.0031100945 0.0027654421 -13.431133 0 541660 -13.431133 -13.431133 0.00035288824 -0.0026215107 0.0032568309 0.00042334451 -13.431133 0 Loop time of 4.126 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.430957279 -13.4311332755 -13.4311332755 Force two-norm initial, final = 0.0588332 1.39997e-05 Force max component initial, final = 0.0574403 1.05914e-05 Final line search alpha, max atom move = 1 1.05914e-05 Iterations, force evaluations = 641 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9866 | 3.9866 | 3.9866 | 0.0 | 96.62 Neigh | 0.019157 | 0.019157 | 0.019157 | 0.0 | 0.46 Comm | 0.03159 | 0.03159 | 0.03159 | 0.0 | 0.77 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.02 Other | | 0.08784 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 541660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541660 -13.435471 -13.435471 -7.161615 2.018748 -1.21231 -22.291283 -13.435471 0 541700 -13.435738 -13.435738 -0.13636043 1.6909486 -2.2609657 0.16093586 -13.435738 0 541800 -13.435756 -13.435756 0.30200533 -0.18348388 0.74410514 0.34539473 -13.435756 0 541900 -13.435758 -13.435758 0.052119054 0.053246235 0.24048408 -0.13737316 -13.435758 0 542000 -13.435759 -13.435759 -0.12779916 -0.041560928 -0.26927651 -0.072560035 -13.435759 0 542100 -13.435759 -13.435759 0.019088875 -0.03345596 0.054832424 0.035890161 -13.435759 0 542200 -13.435759 -13.435759 0.00060922307 0.00072254221 -8.0051552e-05 0.0011851785 -13.435759 0 542300 -13.435759 -13.435759 3.478168e-05 0.00040052243 -7.4246293e-05 -0.0002219311 -13.435759 0 542400 -13.435759 -13.435759 0.00022335948 0.00010051771 0.0003638729 0.00020568783 -13.435759 0 542500 -13.435759 -13.435759 -2.2533145e-07 -1.1398024e-06 5.1555114e-07 -5.1743079e-08 -13.435759 0 542600 -13.435759 -13.435759 -2.4665269e-08 -3.4522324e-08 -1.0243246e-08 -2.9230238e-08 -13.435759 0 542700 -13.435759 -13.435759 -3.4050993e-10 6.6410995e-11 -5.2588167e-10 -5.6205911e-10 -13.435759 0 542742 -13.435759 -13.435759 9.6275452e-11 9.676319e-11 5.0839597e-11 1.4122357e-10 -13.435759 0 Loop time of 6.90237 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4354711799 -13.4357590167 -13.4357590167 Force two-norm initial, final = 0.0742121 6.05224e-13 Force max component initial, final = 0.0724907 4.59258e-13 Final line search alpha, max atom move = 1 4.59258e-13 Iterations, force evaluations = 1082 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6863 | 6.6863 | 6.6863 | 0.0 | 96.87 Neigh | 0.016995 | 0.016995 | 0.016995 | 0.0 | 0.25 Comm | 0.050326 | 0.050326 | 0.050326 | 0.0 | 0.73 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.02 Other | | 0.1473 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 542742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542742 -13.441026 -13.441026 -8.5180258 2.3754441 -1.3753016 -26.55422 -13.441026 0 542800 -13.441433 -13.441433 -0.38932055 -2.6131715 1.7161098 -0.27089997 -13.441433 0 542900 -13.441444 -13.441444 -0.075138555 -0.067419635 -0.050215718 -0.10778031 -13.441444 0 543000 -13.441444 -13.441444 0.12119671 0.20356108 0.058229114 0.10179995 -13.441444 0 543100 -13.441445 -13.441445 0.0083602702 0.015590916 -0.022297211 0.031787106 -13.441445 0 543200 -13.441446 -13.441446 -0.0028981706 -0.042842706 0.012617321 0.021530873 -13.441446 0 543300 -13.441446 -13.441446 -0.00011239167 0.00086846788 0.00015096755 -0.0013566104 -13.441446 0 543400 -13.441446 -13.441446 -3.4238365e-05 3.0553826e-05 -0.00016293259 2.9663667e-05 -13.441446 0 543446 -13.441446 -13.441446 -2.5854257e-07 -7.4304121e-07 2.7264354e-07 -3.0523003e-07 -13.441446 0 Loop time of 4.62066 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4410260027 -13.4414456985 -13.4414456985 Force two-norm initial, final = 0.0883905 8.28911e-09 Force max component initial, final = 0.0863269 2.41459e-09 Final line search alpha, max atom move = 0.5 1.20729e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4534 | 4.4534 | 4.4534 | 0.0 | 96.38 Neigh | 0.032681 | 0.032681 | 0.032681 | 0.0 | 0.71 Comm | 0.035162 | 0.035162 | 0.035162 | 0.0 | 0.76 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.02 Other | | 0.0985 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 34 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 : 543446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543446 -13.447591 -13.447591 -9.9188855 2.435677 -1.7225746 -30.469759 -13.447591 0 543500 -13.448132 -13.448132 -0.20788792 0.29040264 -0.74942205 -0.16464435 -13.448132 0 543600 -13.448153 -13.448153 -0.19512804 -0.57307754 0.081981206 -0.09428777 -13.448153 0 543700 -13.448154 -13.448154 -0.024525157 -0.0081405143 -0.027307889 -0.038127068 -13.448154 0 543800 -13.448154 -13.448154 -4.7655891e-05 -4.4491295e-05 -6.6044646e-05 -3.2431733e-05 -13.448154 0 543900 -13.448154 -13.448154 2.7442776e-05 0.00012610394 0.00010767915 -0.00015145476 -13.448154 0 544000 -13.448154 -13.448154 2.0114699e-05 7.1925636e-05 -4.8260872e-06 -6.7554511e-06 -13.448154 0 544100 -13.448154 -13.448154 9.4087179e-08 2.0048887e-07 -3.4306977e-08 1.1607964e-07 -13.448154 0 544152 -13.448154 -13.448154 4.0763623e-11 2.3984574e-12 -3.2714466e-10 4.4703707e-10 -13.448154 0 Loop time of 4.62715 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4475905133 -13.44815379 -13.44815379 Force two-norm initial, final = 0.101361 4.79162e-11 Force max component initial, final = 0.0990198 9.31931e-12 Final line search alpha, max atom move = 0.5 4.65965e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4603 | 4.4603 | 4.4603 | 0.0 | 96.39 Neigh | 0.031844 | 0.031844 | 0.031844 | 0.0 | 0.69 Comm | 0.035124 | 0.035124 | 0.035124 | 0.0 | 0.76 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.02 Other | | 0.09896 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 34 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 : 544152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544152 -13.455046 -13.455046 -11.035219 2.4754098 -1.8393044 -33.741763 -13.455046 0 544200 -13.455703 -13.455703 -0.81903695 -0.46528174 -1.1973049 -0.79452422 -13.455703 0 544300 -13.455736 -13.455736 0.38074854 0.55145988 0.93106078 -0.34027504 -13.455736 0 544400 -13.455738 -13.455738 -0.28224305 -0.57981954 0.14157926 -0.40848886 -13.455738 0 544500 -13.45574 -13.45574 0.11016902 -0.089837825 -0.035384849 0.45572974 -13.45574 0 544600 -13.455742 -13.455742 -0.0048086938 0.011730163 -0.011173112 -0.014983133 -13.455742 0 544700 -13.455742 -13.455742 -0.0017402685 -0.0011909261 -0.0036268138 -0.00040306564 -13.455742 0 544800 -13.455742 -13.455742 -1.2316108e-05 -0.00015830872 0.00019228628 -7.092589e-05 -13.455742 0 544858 -13.455742 -13.455742 1.6834389e-08 -5.2831358e-07 8.4767509e-08 4.9404923e-07 -13.455742 0 Loop time of 4.63447 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4550460813 -13.4557418757 -13.4557418757 Force two-norm initial, final = 0.112145 4.3247e-08 Force max component initial, final = 0.109607 8.06986e-09 Final line search alpha, max atom move = 0.5 4.03493e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4732 | 4.4732 | 4.4732 | 0.0 | 96.52 Neigh | 0.026125 | 0.026125 | 0.026125 | 0.0 | 0.56 Comm | 0.03471 | 0.03471 | 0.03471 | 0.0 | 0.75 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.02 Other | | 0.09949 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 26 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 : 544858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544858 -13.463119 -13.463119 -11.877239 1.9050849 -2.0079752 -35.528827 -13.463119 0 544900 -13.463811 -13.463811 2.1399945 3.0126655 3.6348329 -0.2275148 -13.463811 0 545000 -13.463893 -13.463893 0.0092078905 -0.2236509 -0.71926587 0.97054044 -13.463893 0 545100 -13.463899 -13.463899 0.22121291 0.062364245 0.082564167 0.51871032 -13.463899 0 545200 -13.463899 -13.463899 0.12000591 0.18477049 0.087312384 0.087934849 -13.463899 0 545300 -13.4639 -13.4639 -0.041269362 -0.15670343 0.004765676 0.028129667 -13.4639 0 545400 -13.4639 -13.4639 0.016038169 0.046758829 -0.00032385133 0.0016795297 -13.4639 0 545500 -13.4639 -13.4639 0.0020286288 -0.0088866388 0.008830498 0.0061420273 -13.4639 0 545600 -13.4639 -13.4639 -0.022833584 -0.014703897 -0.011010919 -0.042785936 -13.4639 0 545700 -13.4639 -13.4639 0.012012581 0.015670954 0.014846168 0.0055206219 -13.4639 0 545800 -13.4639 -13.4639 -0.000451272 -0.001699407 -0.0015605808 0.0019061718 -13.4639 0 545900 -13.4639 -13.4639 -4.6523079e-05 9.7702814e-07 -5.4396324e-06 -0.00013510663 -13.4639 0 545940 -13.4639 -13.4639 -2.6819923e-07 -6.3874815e-06 -7.9430518e-06 1.3525936e-05 -13.4639 0 Loop time of 7.03641 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.463118947 -13.4638998149 -13.4638998149 Force two-norm initial, final = 0.117931 7.62648e-08 Force max component initial, final = 0.115359 4.39199e-08 Final line search alpha, max atom move = 0.5 2.19599e-08 Iterations, force evaluations = 1082 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7729 | 6.7729 | 6.7729 | 0.0 | 96.25 Neigh | 0.057283 | 0.057283 | 0.057283 | 0.0 | 0.81 Comm | 0.054194 | 0.054194 | 0.054194 | 0.0 | 0.77 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.02 Other | | 0.1506 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 545940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545940 -13.471284 -13.471284 -11.574422 1.3938701 -1.7585455 -34.35859 -13.471284 0 546000 -13.472014 -13.472014 -0.71025584 -0.79150336 -0.60956097 -0.7297032 -13.472014 0 546100 -13.472036 -13.472036 0.020888925 0.11827621 -0.045427006 -0.010182432 -13.472036 0 546200 -13.472037 -13.472037 0.041800728 0.091665571 0.0056528932 0.028083719 -13.472037 0 546300 -13.472037 -13.472037 0.0019338373 0.0053088762 -0.000309751 0.00080238667 -13.472037 0 546400 -13.472037 -13.472037 -0.0059159654 0.0010015214 -0.017000199 -0.0017492189 -13.472037 0 546500 -13.472037 -13.472037 0.0068393566 0.013515127 0.0070531092 -5.0166342e-05 -13.472037 0 546600 -13.472037 -13.472037 -0.0020260491 -0.0025775457 -0.0023741994 -0.0011264022 -13.472037 0 546700 -13.472037 -13.472037 0.000646238 0.0019246213 -0.00096579542 0.00097988813 -13.472037 0 546800 -13.472037 -13.472037 7.0997327e-06 9.1465139e-06 1.2383578e-05 -2.3089378e-07 -13.472037 0 546876 -13.472037 -13.472037 -2.5343347e-06 5.48293e-07 4.5234166e-06 -1.2674714e-05 -13.472037 0 Loop time of 6.08272 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.471283844 -13.4720366468 -13.4720366468 Force two-norm initial, final = 0.113997 4.44884e-08 Force max component initial, final = 0.111506 4.11369e-08 Final line search alpha, max atom move = 1 4.11369e-08 Iterations, force evaluations = 936 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8735 | 5.8735 | 5.8735 | 0.0 | 96.56 Neigh | 0.030144 | 0.030144 | 0.030144 | 0.0 | 0.50 Comm | 0.045957 | 0.045957 | 0.045957 | 0.0 | 0.76 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.02 Other | | 0.1319 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 32 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 : 546876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546876 -13.47865 -13.47865 -10.262239 0.60062087 -1.2055889 -30.181749 -13.47865 0 546900 -13.47916 -13.47916 -2.7463681 -3.0105665 -1.2055176 -4.0230204 -13.47916 0 547000 -13.47922 -13.47922 0.19364271 0.68219855 -1.099234 0.99796358 -13.47922 0 547100 -13.479227 -13.479227 0.18962466 0.55879237 0.076113998 -0.06603239 -13.479227 0 547200 -13.479228 -13.479228 0.016522639 0.23806773 0.051650203 -0.24015002 -13.479228 0 547300 -13.479231 -13.479231 -0.13164571 -0.22616174 -0.34336975 0.17459435 -13.479231 0 547400 -13.479231 -13.479231 -0.067896328 -0.077869447 -0.1207082 -0.005111336 -13.479231 0 547500 -13.479231 -13.479231 -0.040591835 -0.04009893 -0.055571946 -0.02610463 -13.479231 0 547600 -13.479231 -13.479231 -0.0042587882 -0.0085685721 0.0024549725 -0.0066627649 -13.479231 0 547700 -13.479231 -13.479231 -0.0083107068 -0.0072997946 -0.024939399 0.0073070729 -13.479231 0 547800 -13.479231 -13.479231 -0.0031268789 0.0039950101 0.0035049018 -0.016880549 -13.479231 0 547900 -13.479231 -13.479231 -0.0012382271 -0.0058630935 -0.00059763323 0.0027460454 -13.479231 0 547954 -13.479231 -13.479231 3.0304445e-06 -2.7492402e-06 1.0071217e-06 1.0833452e-05 -13.479231 0 Loop time of 7.00924 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4786503644 -13.4792311607 -13.4792311607 Force two-norm initial, final = 0.100024 4.49387e-07 Force max component initial, final = 0.0979067 1.13481e-07 Final line search alpha, max atom move = 0.5 5.67404e-08 Iterations, force evaluations = 1078 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7714 | 6.7714 | 6.7714 | 0.0 | 96.61 Neigh | 0.03569 | 0.03569 | 0.03569 | 0.0 | 0.51 Comm | 0.0517 | 0.0517 | 0.0517 | 0.0 | 0.74 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.02 Other | | 0.1491 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48373 ave 48373 max 48373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48373 Ave neighs/atom = 417.009 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 : 547954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547954 -13.484016 -13.484016 -7.3845515 -0.5747363 -0.2525428 -21.326375 -13.484016 0 548000 -13.484295 -13.484295 -0.26133582 -0.64168276 -0.21677741 0.074452716 -13.484295 0 548100 -13.484303 -13.484303 0.0099345981 0.47386737 -0.62295138 0.17888781 -13.484303 0 548200 -13.484304 -13.484304 0.013040795 -0.081250641 0.27915656 -0.15878353 -13.484304 0 548300 -13.484305 -13.484305 0.0019831578 -0.038706521 0.043812788 0.00084320619 -13.484305 0 548400 -13.484305 -13.484305 0.0037755426 0.0055326619 0.011119833 -0.0053258671 -13.484305 0 548500 -13.484305 -13.484305 0.013433693 0.011240227 0.01660614 0.012454711 -13.484305 0 548600 -13.484305 -13.484305 0.0020965152 -0.00056232593 0.0014606483 0.0053912234 -13.484305 0 548700 -13.484305 -13.484305 0.00074616607 -0.0002379612 -0.0003487544 0.0028252138 -13.484305 0 548764 -13.484305 -13.484305 9.8005408e-05 -7.4523083e-06 0.00010973586 0.00019173267 -13.484305 0 Loop time of 5.23604 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.484015616 -13.4843047853 -13.4843047853 Force two-norm initial, final = 0.0706561 8.82959e-07 Force max component initial, final = 0.0691543 6.21763e-07 Final line search alpha, max atom move = 1 6.21763e-07 Iterations, force evaluations = 810 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0729 | 5.0729 | 5.0729 | 0.0 | 96.88 Neigh | 0.012906 | 0.012906 | 0.012906 | 0.0 | 0.25 Comm | 0.038085 | 0.038085 | 0.038085 | 0.0 | 0.73 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.02 Other | | 0.1111 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48333 ave 48333 max 48333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48333 Ave neighs/atom = 416.664 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 : 548764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548764 -13.486176 -13.486176 -2.8274721 -1.6068466 1.2816648 -8.1572344 -13.486176 0 548800 -13.486215 -13.486215 -0.16308946 -0.26789508 -0.21670206 -0.004671232 -13.486215 0 548900 -13.486217 -13.486217 0.00018150611 0.00074203068 0.0023970324 -0.0025945448 -13.486217 0 549000 -13.486217 -13.486217 0.0060125803 0.0086406437 0.0071382091 0.0022588882 -13.486217 0 549100 -13.486217 -13.486217 0.0001207124 -0.00014241133 0.00012159181 0.00038295672 -13.486217 0 549123 -13.486217 -13.486217 -5.5683858e-08 -2.1268424e-05 1.9566444e-05 1.5349287e-06 -13.486217 0 Loop time of 2.52908 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4861764054 -13.4862172441 -13.4862172441 Force two-norm initial, final = 0.0278274 4.94328e-07 Force max component initial, final = 0.0264442 1.07093e-07 Final line search alpha, max atom move = 0.5 5.35464e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4504 | 2.4504 | 2.4504 | 0.0 | 96.89 Neigh | 0.0057271 | 0.0057271 | 0.0057271 | 0.0 | 0.23 Comm | 0.018122 | 0.018122 | 0.018122 | 0.0 | 0.72 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.02 Other | | 0.05423 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 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 : 549123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549123 -13.484594 -13.484594 2.3803732 -2.7245919 2.6385651 7.2271464 -13.484594 0 549200 -13.484625 -13.484625 -0.40800466 -0.21457721 -0.43538608 -0.5740507 -13.484625 0 549300 -13.484626 -13.484626 -0.045322117 0.17692665 -0.11432179 -0.19857121 -13.484626 0 549400 -13.484626 -13.484626 0.056309757 0.0048740404 0.08587653 0.0781787 -13.484626 0 549500 -13.484626 -13.484626 0.0023565662 0.0048146917 0.011614164 -0.0093591573 -13.484626 0 549600 -13.484626 -13.484626 0.00095310922 -0.0042750544 -0.021739233 0.028873615 -13.484626 0 549700 -13.484626 -13.484626 0.003287928 0.0043103171 0.007492982 -0.001939515 -13.484626 0 549800 -13.484626 -13.484626 -0.00051384317 -0.00044994961 -0.00062705337 -0.00046452653 -13.484626 0 549900 -13.484626 -13.484626 1.3946511e-05 3.710216e-05 2.4818835e-05 -2.0081461e-05 -13.484626 0 550000 -13.484626 -13.484626 2.070805e-06 4.063381e-05 -6.3734801e-05 2.9313405e-05 -13.484626 0 550100 -13.484626 -13.484626 -5.8699199e-08 3.9453244e-07 -1.623196e-08 -5.5439808e-07 -13.484626 0 550200 -13.484626 -13.484626 -2.4398918e-08 2.4857459e-08 -2.6262863e-08 -7.1791351e-08 -13.484626 0 550217 -13.484626 -13.484626 -1.1714031e-08 -2.1171404e-06 1.2846905e-06 7.9730786e-07 -13.484626 0 Loop time of 7.14595 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4845944907 -13.4846259041 -13.4846259041 Force two-norm initial, final = 0.026906 8.47394e-09 Force max component initial, final = 0.0234268 6.86388e-09 Final line search alpha, max atom move = 1 6.86388e-09 Iterations, force evaluations = 1094 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9331 | 6.9331 | 6.9331 | 0.0 | 97.02 Neigh | 0.0059786 | 0.0059786 | 0.0059786 | 0.0 | 0.08 Comm | 0.051511 | 0.051511 | 0.051511 | 0.0 | 0.72 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.02 Other | | 0.1539 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 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 : 550217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550217 -13.479872 -13.479872 7.0942868 -3.5686978 3.8143528 21.037205 -13.479872 0 550300 -13.480118 -13.480118 0.18368004 0.012344444 0.13407786 0.40461782 -13.480118 0 550400 -13.48012 -13.48012 0.0099658917 0.059879995 -0.014533141 -0.015449179 -13.48012 0 550500 -13.48012 -13.48012 -0.025769138 -0.044367769 -0.024731596 -0.008208049 -13.48012 0 550600 -13.48012 -13.48012 -0.053401872 -0.050618022 -0.056946502 -0.052641093 -13.48012 0 550700 -13.48012 -13.48012 0.00017368131 -0.0019512631 -0.0011458335 0.0036181406 -13.48012 0 550800 -13.48012 -13.48012 5.643943e-05 4.175835e-05 2.284953e-05 0.00010471041 -13.48012 0 550900 -13.48012 -13.48012 5.1163901e-05 0.00015340091 0.0001055094 -0.00010541862 -13.48012 0 550933 -13.48012 -13.48012 -2.3834923e-08 -3.7468601e-07 3.4614093e-07 -4.2959696e-08 -13.48012 0 Loop time of 4.66166 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.479872376 -13.4801198556 -13.4801198556 Force two-norm initial, final = 0.0717024 9.83785e-09 Force max component initial, final = 0.0681976 2.08985e-09 Final line search alpha, max atom move = 0.5 1.04492e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5122 | 4.5122 | 4.5122 | 0.0 | 96.79 Neigh | 0.014467 | 0.014467 | 0.014467 | 0.0 | 0.31 Comm | 0.034263 | 0.034263 | 0.034263 | 0.0 | 0.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.02 Other | | 0.09976 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 550933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550933 -13.473339 -13.473339 10.14286 -4.3577051 4.4643891 30.321897 -13.473339 0 551000 -13.473825 -13.473825 0.15499685 0.16025652 0.091592485 0.21314155 -13.473825 0 551100 -13.47383 -13.47383 -0.071900707 -0.19835702 0.016503807 -0.033848903 -13.47383 0 551200 -13.47383 -13.47383 0.050644316 0.18718637 -0.0080850079 -0.027168414 -13.47383 0 551300 -13.47383 -13.47383 -0.0084746984 -0.011902768 -0.0053817263 -0.0081396003 -13.47383 0 551400 -13.47383 -13.47383 -0.0027315727 -0.00052104935 -0.011472782 0.0037991128 -13.47383 0 551500 -13.47383 -13.47383 -0.00048123018 -0.0015046601 -0.00010087293 0.00016184251 -13.47383 0 551600 -13.47383 -13.47383 -4.5409093e-06 -2.9568918e-05 1.8321798e-06 1.411401e-05 -13.47383 0 551700 -13.47383 -13.47383 -4.3331031e-06 -4.7756629e-07 -4.023853e-07 -1.2119358e-05 -13.47383 0 551756 -13.47383 -13.47383 -8.255666e-11 1.2158146e-10 1.7520681e-09 -2.1213195e-09 -13.47383 0 Loop time of 5.338 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4733387472 -13.4738299938 -13.4738299938 Force two-norm initial, final = 0.102439 2.0334e-11 Force max component initial, final = 0.0983188 6.87787e-12 Final line search alpha, max atom move = 0.5 3.43894e-12 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1562 | 5.1562 | 5.1562 | 0.0 | 96.60 Neigh | 0.026547 | 0.026547 | 0.026547 | 0.0 | 0.50 Comm | 0.039916 | 0.039916 | 0.039916 | 0.0 | 0.75 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.02 Other | | 0.1142 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 551756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551756 -13.466232 -13.466232 11.639689 -4.2946917 4.6300166 34.583743 -13.466232 0 551800 -13.466815 -13.466815 -0.19803844 -0.22653368 -0.23512238 -0.13245926 -13.466815 0 551900 -13.466851 -13.466851 0.14100825 0.113065 0.21122322 0.098736519 -13.466851 0 552000 -13.466851 -13.466851 0.046878343 0.0017924927 0.0895897 0.049252835 -13.466851 0 552100 -13.466851 -13.466851 -0.0048702853 -0.0085283523 -0.0011769643 -0.0049055392 -13.466851 0 552200 -13.466851 -13.466851 -0.0011317729 -0.0019623104 -0.00042969454 -0.0010033136 -13.466851 0 552300 -13.466851 -13.466851 -0.0017559686 -0.0016320063 -0.0016153402 -0.0020205594 -13.466851 0 552400 -13.466851 -13.466851 -0.00050079913 -0.00012630385 -0.00080880871 -0.00056728483 -13.466851 0 552468 -13.466851 -13.466851 2.2695255e-07 2.2256791e-07 2.4960113e-07 2.086886e-07 -13.466851 0 Loop time of 4.60865 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4662317384 -13.4668513133 -13.4668513133 Force two-norm initial, final = 0.116334 3.1991e-08 Force max component initial, final = 0.112174 6.74072e-09 Final line search alpha, max atom move = 0.5 3.37036e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4567 | 4.4567 | 4.4567 | 0.0 | 96.70 Neigh | 0.017685 | 0.017685 | 0.017685 | 0.0 | 0.38 Comm | 0.0342 | 0.0342 | 0.0342 | 0.0 | 0.74 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.02 Other | | 0.0991 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 552468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552468 -13.459406 -13.459406 11.545672 -4.2522235 4.3070143 34.582224 -13.459406 0 552500 -13.459962 -13.459962 0.80923613 0.46766366 1.1573295 0.80271523 -13.459962 0 552600 -13.460009 -13.460009 -0.07713854 -0.083358149 -0.015687008 -0.13237046 -13.460009 0 552700 -13.460011 -13.460011 -0.03559732 -0.050426825 -0.026377241 -0.029987895 -13.460011 0 552800 -13.460012 -13.460012 -0.030296546 -0.015950937 -0.075412989 0.00047428977 -13.460012 0 552900 -13.460012 -13.460012 0.0061962845 0.0081743787 0.0061709211 0.0042435538 -13.460012 0 553000 -13.460012 -13.460012 -0.0048750986 -0.0022799033 0.0016545218 -0.013999914 -13.460012 0 553100 -13.460012 -13.460012 0.0002545622 -0.00010221691 7.5370712e-05 0.00079053281 -13.460012 0 553200 -13.460012 -13.460012 -0.00034741024 -0.00013312138 -0.00073228003 -0.0001768293 -13.460012 0 553300 -13.460012 -13.460012 4.1116765e-05 2.3830536e-05 6.6310508e-05 3.3209252e-05 -13.460012 0 553400 -13.460012 -13.460012 -3.6352713e-07 -4.7477726e-07 -5.130037e-08 -5.6450377e-07 -13.460012 0 553500 -13.460012 -13.460012 3.2986787e-10 4.4504986e-10 -8.4458433e-11 6.2901219e-10 -13.460012 0 553535 -13.460012 -13.460012 -1.6662453e-10 2.0503999e-12 -3.1649156e-10 -1.8543243e-10 -13.460012 0 Loop time of 7.03998 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4594060248 -13.4600115999 -13.4600115999 Force two-norm initial, final = 0.116172 1.65103e-12 Force max component initial, final = 0.112213 1.02729e-12 Final line search alpha, max atom move = 1 1.02729e-12 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8053 | 6.8053 | 6.8053 | 0.0 | 96.67 Neigh | 0.029047 | 0.029047 | 0.029047 | 0.0 | 0.41 Comm | 0.052065 | 0.052065 | 0.052065 | 0.0 | 0.74 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.02 Other | | 0.1521 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553535 -13.45329 -13.45329 10.511227 -3.8904931 3.7840776 31.640097 -13.45329 0 553600 -13.45377 -13.45377 0.15552504 -0.74184506 0.59411067 0.61430951 -13.45377 0 553700 -13.453796 -13.453796 0.14000997 0.57148972 -0.58716673 0.43570693 -13.453796 0 553800 -13.453797 -13.453797 -0.084750622 -0.072476566 -0.13041564 -0.051359664 -13.453797 0 553900 -13.453797 -13.453797 -0.00049609722 -0.001268948 0.001228119 -0.0014474627 -13.453797 0 554000 -13.453797 -13.453797 -0.001958728 -0.0002745153 -0.0024661023 -0.0031355664 -13.453797 0 554100 -13.453797 -13.453797 -0.00077076679 -0.0016729654 -0.0008056525 0.00016631749 -13.453797 0 554200 -13.453797 -13.453797 -0.00039602519 -1.1364429e-05 -2.2375316e-05 -0.0011543358 -13.453797 0 554300 -13.453797 -13.453797 0.0009459679 0.0045874318 -0.0036694115 0.0019198833 -13.453797 0 554400 -13.453797 -13.453797 2.6861862e-05 -0.00054673634 0.00073458057 -0.00010725864 -13.453797 0 554500 -13.453797 -13.453797 -0.00018854369 0.00062101107 -0.0011715471 -1.5095009e-05 -13.453797 0 554600 -13.453797 -13.453797 -5.242509e-05 -3.1616282e-05 -7.2115125e-05 -5.3543863e-05 -13.453797 0 554700 -13.453797 -13.453797 -1.3273484e-05 -2.3087816e-05 -3.378944e-05 1.7056804e-05 -13.453797 0 554800 -13.453797 -13.453797 -7.1998254e-06 -1.1693047e-05 -2.5387692e-05 1.5481262e-05 -13.453797 0 554900 -13.453797 -13.453797 -1.4734592e-06 -1.4197917e-05 5.6232245e-07 9.2152168e-06 -13.453797 0 554943 -13.453797 -13.453797 -5.4280055e-09 -2.4772981e-08 2.5250114e-08 -1.676115e-08 -13.453797 0 Loop time of 9.08509 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4532897524 -13.4537969077 -13.4537969077 Force two-norm initial, final = 0.106244 9.8849e-09 Force max component initial, final = 0.102706 2.81708e-09 Final line search alpha, max atom move = 0.5 1.40854e-09 Iterations, force evaluations = 1408 2811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7931 | 8.7931 | 8.7931 | 0.0 | 96.79 Neigh | 0.029744 | 0.029744 | 0.029744 | 0.0 | 0.33 Comm | 0.066331 | 0.066331 | 0.066331 | 0.0 | 0.73 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.02 Other | | 0.194 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 554943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554943 -13.4481 -13.4481 9.0762786 -3.304837 3.1457469 27.387926 -13.4481 0 555000 -13.448452 -13.448452 -1.0834053 -3.7158889 1.715661 -1.2499881 -13.448452 0 555100 -13.448476 -13.448476 0.17011142 0.10094169 0.12791841 0.28147416 -13.448476 0 555200 -13.448478 -13.448478 0.010373653 0.34049594 -0.28429711 -0.025077879 -13.448478 0 555300 -13.448479 -13.448479 -0.14683267 -0.24806196 -0.017295458 -0.17514061 -13.448479 0 555400 -13.448479 -13.448479 -0.011345405 -0.011616167 0.028262517 -0.050682566 -13.448479 0 555500 -13.448479 -13.448479 -0.00065395663 0.0007106942 -0.00025240637 -0.0024201577 -13.448479 0 555600 -13.448479 -13.448479 -0.0011043571 0.00055179477 0.0016563786 -0.0055212447 -13.448479 0 555700 -13.448479 -13.448479 0.0006253634 -3.4308256e-05 0.0010987847 0.00081161381 -13.448479 0 555800 -13.448479 -13.448479 0.00014342071 0.00024772068 0.00023884228 -5.6300811e-05 -13.448479 0 Loop time of 5.59108 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 = -13.4481003402 -13.4484789064 -13.4484789064 Force two-norm initial, final = 0.0918818 1.1587e-06 Force max component initial, final = 0.0889354 8.04718e-07 Final line search alpha, max atom move = 1 8.04718e-07 Iterations, force evaluations = 857 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4123 | 5.4123 | 5.4123 | 0.0 | 96.80 Neigh | 0.017944 | 0.017944 | 0.017944 | 0.0 | 0.32 Comm | 0.040511 | 0.040511 | 0.040511 | 0.0 | 0.72 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.02 Other | | 0.1192 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555800 -13.443928 -13.443928 7.4015965 -2.8275072 2.4754107 22.556886 -13.443928 0 555900 -13.44418 -13.44418 0.19847969 0.31071646 0.22635099 0.058371609 -13.44418 0 556000 -13.44418 -13.44418 -0.0027557564 0.024569301 -0.018132949 -0.014703621 -13.44418 0 556100 -13.44418 -13.44418 -0.0049631217 -0.0021427274 -0.0069705541 -0.0057760835 -13.44418 0 556200 -13.44418 -13.44418 -0.0017658085 -0.0018801861 -0.0012655085 -0.002151731 -13.44418 0 556300 -13.44418 -13.44418 0.00013533305 -0.00034225364 0.00044042064 0.00030783214 -13.44418 0 556400 -13.44418 -13.44418 0.00025498612 0.00051176111 3.3116976e-05 0.00022008027 -13.44418 0 556500 -13.44418 -13.44418 -0.00017517444 2.9225339e-05 -0.00033458406 -0.00022016459 -13.44418 0 556506 -13.44418 -13.44418 -7.1289644e-07 -3.9036049e-07 -4.2337712e-07 -1.3249517e-06 -13.44418 0 Loop time of 4.6301 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4439277143 -13.4441804388 -13.4441804388 Force two-norm initial, final = 0.0756346 1.66868e-07 Force max component initial, final = 0.0732716 3.5612e-08 Final line search alpha, max atom move = 0.5 1.7806e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4778 | 4.4778 | 4.4778 | 0.0 | 96.71 Neigh | 0.019187 | 0.019187 | 0.019187 | 0.0 | 0.41 Comm | 0.033666 | 0.033666 | 0.033666 | 0.0 | 0.73 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.02 Other | | 0.09851 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556506 -13.440808 -13.440808 5.5271061 -2.0523477 1.8612938 16.772372 -13.440808 0 556600 -13.440949 -13.440949 -0.5342076 -0.93025975 0.31011378 -0.98247683 -13.440949 0 556700 -13.440951 -13.440951 0.085467523 0.12873216 0.060864177 0.066806235 -13.440951 0 556800 -13.440951 -13.440951 -0.00016124061 0.006858254 -0.022616929 0.015274953 -13.440951 0 556900 -13.440951 -13.440951 0.016095484 0.041782797 0.054552788 -0.048049131 -13.440951 0 557000 -13.440951 -13.440951 0.00038284314 0.0003147199 0.00051958867 0.00031422083 -13.440951 0 557015 -13.440951 -13.440951 -0.0016975948 -0.0037984969 5.4154895e-05 -0.0013484425 -13.440951 0 Loop time of 3.25491 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4408076925 -13.4409511409 -13.4409511409 Force two-norm initial, final = 0.0562482 1.3968e-05 Force max component initial, final = 0.0544966 1.23449e-05 Final line search alpha, max atom move = 1 1.23449e-05 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1463 | 3.1463 | 3.1463 | 0.0 | 96.66 Neigh | 0.013936 | 0.013936 | 0.013936 | 0.0 | 0.43 Comm | 0.02423 | 0.02423 | 0.02423 | 0.0 | 0.74 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.02 Other | | 0.06981 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 557015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557015 -13.438734 -13.438734 3.7511419 -1.1777755 1.2762035 11.154998 -13.438734 0 557100 -13.438798 -13.438798 -0.16206878 0.1373776 -0.27530609 -0.34827784 -13.438798 0 557200 -13.438798 -13.438798 0.018616109 0.065131517 -0.040102339 0.030819151 -13.438798 0 557300 -13.438798 -13.438798 -0.001120522 -0.0005309304 -0.0074050876 0.0045744522 -13.438798 0 557400 -13.438798 -13.438798 0.00028911626 0.00048793514 7.9016285e-05 0.00030039737 -13.438798 0 557493 -13.438798 -13.438798 -0.00019904485 2.1254654e-05 -0.00043733861 -0.00018105059 -13.438798 0 Loop time of 3.13175 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4387336015 -13.4387978681 -13.4387978681 Force two-norm initial, final = 0.0373553 1.55984e-06 Force max component initial, final = 0.0362522 1.42148e-06 Final line search alpha, max atom move = 1 1.42148e-06 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0291 | 3.0291 | 3.0291 | 0.0 | 96.72 Neigh | 0.011359 | 0.011359 | 0.011359 | 0.0 | 0.36 Comm | 0.023264 | 0.023264 | 0.023264 | 0.0 | 0.74 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.02 Other | | 0.06743 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 557493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557493 -13.437709 -13.437709 1.6847857 -0.93996643 0.55405779 5.4402658 -13.437709 0 557500 -13.43772 -13.43772 0.13346686 0.028598412 0.1965518 0.17525037 -13.43772 0 557600 -13.437725 -13.437725 0.0074525544 0.027288553 -0.033109561 0.02817867 -13.437725 0 557700 -13.437725 -13.437725 -0.0010342449 -0.0051069499 -0.0017082135 0.0037124288 -13.437725 0 557800 -13.437725 -13.437725 -0.00089884216 -0.00090483583 -0.0011405133 -0.00065117741 -13.437725 0 557855 -13.437725 -13.437725 2.9568208e-05 1.9901442e-05 8.0531556e-05 -1.1728375e-05 -13.437725 0 Loop time of 2.36115 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4377094041 -13.437725221 -13.437725221 Force two-norm initial, final = 0.0183642 3.39087e-07 Force max component initial, final = 0.0176827 2.6177e-07 Final line search alpha, max atom move = 0.5 1.30885e-07 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2865 | 2.2865 | 2.2865 | 0.0 | 96.84 Neigh | 0.0064292 | 0.0064292 | 0.0064292 | 0.0 | 0.27 Comm | 0.017166 | 0.017166 | 0.017166 | 0.0 | 0.73 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.02 Other | | 0.05057 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 557855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557855 -13.437722 -13.437722 0.014099611 -0.0081014081 0.0068324944 0.043567746 -13.437722 0 557900 -13.437722 -13.437722 0.00072904674 0.00019803816 0.001976655 1.2447101e-05 -13.437722 0 558000 -13.437722 -13.437722 6.3211497e-05 0.00012060472 -1.9805495e-05 8.8835266e-05 -13.437722 0 558100 -13.437722 -13.437722 2.5531145e-06 -1.0764791e-06 7.9963667e-06 7.3945606e-07 -13.437722 0 558186 -13.437722 -13.437722 1.0456863e-08 1.4136942e-08 1.1115832e-08 6.1178159e-09 -13.437722 0 Loop time of 2.15651 on 1 procs for 331 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4377217559 -13.4377217572 -13.4377217572 Force two-norm initial, final = 0.000149553 1.13036e-10 Force max component initial, final = 0.000141619 4.59528e-11 Final line search alpha, max atom move = 1 4.59528e-11 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.094 | 2.094 | 2.094 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015536 | 0.015536 | 0.015536 | 0.0 | 0.72 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.02 Other | | 0.0466 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558186 -13.438777 -13.438777 -1.6142603 0.9204171 -0.54892335 -5.2142747 -13.438777 0 558200 -13.438789 -13.438789 -0.12311422 -1.1013394 0.18804618 0.5439506 -13.438789 0 558300 -13.438792 -13.438792 0.0017984857 -0.0012461832 -0.012701532 0.019343173 -13.438792 0 558400 -13.438792 -13.438792 -0.0046452478 -0.0098076332 -0.0012193209 -0.0029087893 -13.438792 0 558500 -13.438792 -13.438792 -0.00017855874 -0.00031671787 0.00018146539 -0.00040042373 -13.438792 0 558600 -13.438792 -13.438792 -0.00019155269 1.1062433e-05 -0.00031059757 -0.00027512295 -13.438792 0 558700 -13.438792 -13.438792 -0.0001202707 -0.00035676068 -1.9424262e-05 1.5372849e-05 -13.438792 0 558800 -13.438792 -13.438792 -4.9472816e-05 -1.4472978e-05 -8.6595242e-05 -4.7350227e-05 -13.438792 0 558897 -13.438792 -13.438792 5.1328729e-09 4.6849888e-06 4.0816804e-06 -8.7512707e-06 -13.438792 0 Loop time of 4.57578 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4387766841 -13.4387917019 -13.4387917019 Force two-norm initial, final = 0.0176156 5.24902e-08 Force max component initial, final = 0.0169493 2.84465e-08 Final line search alpha, max atom move = 0.5 1.42233e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4384 | 4.4384 | 4.4384 | 0.0 | 97.00 Neigh | 0.0042768 | 0.0042768 | 0.0042768 | 0.0 | 0.09 Comm | 0.033383 | 0.033383 | 0.033383 | 0.0 | 0.73 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.02 Other | | 0.0988 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 558897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558897 -13.44088 -13.44088 -3.4043941 1.2683656 -1.0654863 -10.416062 -13.44088 0 558900 -13.440884 -13.440884 1.2636533 -2.6085774 0.50083773 5.8986994 -13.440884 0 559000 -13.44094 -13.44094 -0.088913142 -0.24733923 0.18437452 -0.20377472 -13.44094 0 559100 -13.44094 -13.44094 0.021722433 0.081254366 -0.055776855 0.039689789 -13.44094 0 559200 -13.440941 -13.440941 0.027494167 -0.0002805497 0.041430304 0.041332748 -13.440941 0 559300 -13.440941 -13.440941 0.024463342 0.028482425 0.0085275821 0.036380019 -13.440941 0 559400 -13.440941 -13.440941 0.0017423272 0.0030704674 0.0018658922 0.00029062212 -13.440941 0 559500 -13.440941 -13.440941 0.0029836531 0.0030403516 0.009993544 -0.0040829363 -13.440941 0 559600 -13.440941 -13.440941 6.6218142e-05 7.3589631e-05 0.00016264678 -3.7581988e-05 -13.440941 0 559603 -13.440941 -13.440941 -4.328175e-07 1.1846151e-06 -1.2711196e-06 -1.2119481e-06 -13.440941 0 Loop time of 4.55174 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.440879978 -13.4409405295 -13.4409405295 Force two-norm initial, final = 0.0349038 4.64786e-07 Force max component initial, final = 0.0338556 9.29276e-08 Final line search alpha, max atom move = 0.5 4.64638e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4089 | 4.4089 | 4.4089 | 0.0 | 96.86 Neigh | 0.0096745 | 0.0096745 | 0.0096745 | 0.0 | 0.21 Comm | 0.033401 | 0.033401 | 0.033401 | 0.0 | 0.73 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.02 Other | | 0.09887 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559603 -13.444033 -13.444033 -5.0281282 1.9052953 -1.6436502 -15.346029 -13.444033 0 559700 -13.444166 -13.444166 -0.14720453 -0.30722391 -0.034915561 -0.099474119 -13.444166 0 559800 -13.444166 -13.444166 -0.04215802 0.03754244 -0.038189606 -0.12582689 -13.444166 0 559900 -13.444167 -13.444167 -0.019010093 0.021623289 0.075929501 -0.15458307 -13.444167 0 560000 -13.444167 -13.444167 0.048591692 0.011953458 0.075596529 0.058225088 -13.444167 0 560100 -13.444167 -13.444167 -0.009515377 -0.023913761 0.021695959 -0.026328329 -13.444167 0 560200 -13.444167 -13.444167 -0.0041480979 -0.030546869 0.0091575161 0.0089450589 -13.444167 0 560300 -13.444167 -13.444167 0.0097413406 0.0038138606 0.02154822 0.0038619411 -13.444167 0 560400 -13.444167 -13.444167 -0.00030261149 0.00014602756 0.00054809487 -0.0016019569 -13.444167 0 560500 -13.444167 -13.444167 7.1605405e-05 -0.00019871864 0.00010927828 0.00030425657 -13.444167 0 560600 -13.444167 -13.444167 -4.9877111e-05 0.00018554843 -0.0001797332 -0.00015544657 -13.444167 0 560660 -13.444167 -13.444167 5.1160666e-08 1.0722726e-06 1.3068889e-06 -2.2256796e-06 -13.444167 0 Loop time of 6.7861 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4440329648 -13.4441667585 -13.4441667585 Force two-norm initial, final = 0.0514623 1.00254e-07 Force max component initial, final = 0.0498727 2.00066e-08 Final line search alpha, max atom move = 0.5 1.00033e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5763 | 6.5763 | 6.5763 | 0.0 | 96.91 Neigh | 0.014616 | 0.014616 | 0.014616 | 0.0 | 0.22 Comm | 0.049226 | 0.049226 | 0.049226 | 0.0 | 0.73 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.02 Other | | 0.1446 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 15 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 : 560660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560660 -13.448225 -13.448225 -6.4599566 2.5469966 -2.0174021 -19.909464 -13.448225 0 560700 -13.448442 -13.448442 0.22577048 -0.13945171 0.10023313 0.71653001 -13.448442 0 560800 -13.448457 -13.448457 0.0045790908 0.0093363758 0.0055005113 -0.0010996146 -13.448457 0 560900 -13.448457 -13.448457 0.0010510289 0.0040590008 0.014076834 -0.014982748 -13.448457 0 561000 -13.448457 -13.448457 0.0005274301 0.0039633043 0.00094098489 -0.0033219989 -13.448457 0 561100 -13.448457 -13.448457 -1.1743978e-05 1.6398788e-05 5.617707e-06 -5.7248427e-05 -13.448457 0 561106 -13.448457 -13.448457 -2.581291e-05 -1.033501e-08 -5.4702717e-05 -2.2725677e-05 -13.448457 0 Loop time of 2.9092 on 1 procs for 446 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4482247474 -13.4484568789 -13.4484568789 Force two-norm initial, final = 0.0667618 3.37902e-07 Force max component initial, final = 0.06469 1.77697e-07 Final line search alpha, max atom move = 0.5 8.88487e-08 Iterations, force evaluations = 446 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8033 | 2.8033 | 2.8033 | 0.0 | 96.36 Neigh | 0.021393 | 0.021393 | 0.021393 | 0.0 | 0.74 Comm | 0.021911 | 0.021911 | 0.021911 | 0.0 | 0.75 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.02 Other | | 0.06198 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561106 -13.453427 -13.453427 -8.0777174 2.7102543 -2.7671719 -24.176235 -13.453427 0 561200 -13.453769 -13.453769 -0.049933153 0.21255562 -0.36276954 0.00041445393 -13.453769 0 561300 -13.453772 -13.453772 0.084277351 0.2681059 -0.16318189 0.14790804 -13.453772 0 561400 -13.453772 -13.453772 0.033393808 0.037112909 0.13138845 -0.068319937 -13.453772 0 561500 -13.453773 -13.453773 0.0060363443 3.4482413e-05 -0.0040444056 0.022118956 -13.453773 0 561600 -13.453773 -13.453773 0.010677771 0.0016921563 0.00080329033 0.029537867 -13.453773 0 561700 -13.453773 -13.453773 0.0017712616 0.00019906187 0.00099858136 0.0041161415 -13.453773 0 561800 -13.453773 -13.453773 7.9519015e-05 1.87832e-05 5.9451557e-05 0.00016032229 -13.453773 0 561812 -13.453773 -13.453773 1.2733229e-07 5.3985008e-06 -4.7662071e-06 -2.5029684e-07 -13.453773 0 Loop time of 4.64679 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4534266097 -13.4537726048 -13.4537726048 Force two-norm initial, final = 0.0810224 2.32407e-07 Force max component initial, final = 0.0785326 4.89175e-08 Final line search alpha, max atom move = 0.5 2.44588e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4734 | 4.4734 | 4.4734 | 0.0 | 96.27 Neigh | 0.03704 | 0.03704 | 0.03704 | 0.0 | 0.80 Comm | 0.03577 | 0.03577 | 0.03577 | 0.0 | 0.77 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.02 Other | | 0.09964 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 561812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561812 -13.459524 -13.459524 -9.1398828 3.2823031 -3.1984432 -27.503508 -13.459524 0 561900 -13.459978 -13.459978 -0.22874256 -0.20925496 -0.6189288 0.14195609 -13.459978 0 562000 -13.459984 -13.459984 -0.00077117519 -0.0081233377 0.011871351 -0.0060615386 -13.459984 0 562100 -13.459984 -13.459984 -0.0010280614 0.0044711152 -0.0066257455 -0.00092955386 -13.459984 0 562200 -13.459984 -13.459984 0.0022557407 0.0063248271 -0.0040326679 0.004475063 -13.459984 0 562300 -13.459984 -13.459984 0.00010505941 0.0002118591 3.4900875e-05 6.8418246e-05 -13.459984 0 562400 -13.459984 -13.459984 -6.4870992e-05 -7.8256792e-05 -2.9602615e-06 -0.00011339592 -13.459984 0 562403 -13.459984 -13.459984 -8.4683778e-05 -3.5408141e-05 -0.00012480719 -9.3835997e-05 -13.459984 0 Loop time of 3.88879 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 = -13.4595244732 -13.4599835847 -13.4599835847 Force two-norm initial, final = 0.0922689 5.40126e-07 Force max component initial, final = 0.0893116 4.05157e-07 Final line search alpha, max atom move = 1 4.05157e-07 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7402 | 3.7402 | 3.7402 | 0.0 | 96.18 Neigh | 0.034683 | 0.034683 | 0.034683 | 0.0 | 0.89 Comm | 0.030178 | 0.030178 | 0.030178 | 0.0 | 0.78 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.02 Other | | 0.08297 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 36 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 : 562403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562403 -13.466279 -13.466279 -9.8978429 3.5352402 -3.6151647 -29.613604 -13.466279 0 562500 -13.466819 -13.466819 0.23605167 0.29447553 0.28164295 0.13203653 -13.466819 0 562600 -13.46682 -13.46682 0.15380221 0.34511023 0.13958092 -0.023284528 -13.46682 0 562700 -13.46682 -13.46682 0.0071019555 -0.015262549 0.1241484 -0.087579985 -13.46682 0 562800 -13.466821 -13.466821 -0.019952525 -0.02867921 0.0060415359 -0.037219901 -13.466821 0 562900 -13.466821 -13.466821 -0.044448745 -0.044938805 -0.093251483 0.0048440522 -13.466821 0 563000 -13.466821 -13.466821 -0.0043927511 -0.00014116255 0.00068959111 -0.013726682 -13.466821 0 563100 -13.466822 -13.466822 -0.0022324746 -0.0032488147 0.0018194803 -0.0052680896 -13.466822 0 563200 -13.466822 -13.466822 0.00080652332 0.0016301808 0.00047278086 0.00031660833 -13.466822 0 563300 -13.466822 -13.466822 -0.00052584617 -0.00077016759 -6.0839637e-05 -0.00074653127 -13.466822 0 563400 -13.466822 -13.466822 0.00010015377 0.0002683071 -0.00038964605 0.00042180026 -13.466822 0 563500 -13.466822 -13.466822 4.6865621e-05 1.8129821e-05 6.7921148e-05 5.4545893e-05 -13.466822 0 563512 -13.466822 -13.466822 3.7917668e-06 -1.8679133e-05 4.1136483e-05 -1.1082049e-05 -13.466822 0 Loop time of 7.1517 on 1 procs for 1109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4662786583 -13.4668215031 -13.4668215031 Force two-norm initial, final = 0.0994142 1.82932e-07 Force max component initial, final = 0.0961284 1.33489e-07 Final line search alpha, max atom move = 1 1.33489e-07 Iterations, force evaluations = 1109 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9051 | 6.9051 | 6.9051 | 0.0 | 96.55 Neigh | 0.03757 | 0.03757 | 0.03757 | 0.0 | 0.53 Comm | 0.053869 | 0.053869 | 0.053869 | 0.0 | 0.75 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.02 Other | | 0.1538 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 563512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563512 -13.47324 -13.47324 -10.11476 3.5696484 -3.8856379 -30.028291 -13.47324 0 563600 -13.47379 -13.47379 0.11900631 -0.34072857 0.17038136 0.52736615 -13.47379 0 563700 -13.473795 -13.473795 0.20613409 0.51377968 0.0021205664 0.10250202 -13.473795 0 563800 -13.473796 -13.473796 0.029719266 0.21520204 -0.24157012 0.11552588 -13.473796 0 563900 -13.473799 -13.473799 -0.034360072 -0.057398421 -0.02681256 -0.018869237 -13.473799 0 564000 -13.473799 -13.473799 -0.030865788 -0.040342745 -0.019248008 -0.03300661 -13.473799 0 564100 -13.473799 -13.473799 -0.022193946 -0.019912256 -0.011479927 -0.035189657 -13.473799 0 564200 -13.473799 -13.473799 -0.023949337 -0.050258781 -0.022429412 0.00084018107 -13.473799 0 564300 -13.473799 -13.473799 0.00012917723 0.00029016853 -0.00069894609 0.00079630924 -13.473799 0 564400 -13.473799 -13.473799 1.4481389e-06 4.1260088e-07 1.1545666e-06 2.7772492e-06 -13.473799 0 564500 -13.473799 -13.473799 1.36317e-07 9.3479501e-08 1.4097124e-07 1.7450026e-07 -13.473799 0 564600 -13.473799 -13.473799 6.0981911e-09 4.7663765e-10 1.80765e-08 -2.5856382e-10 -13.473799 0 564700 -13.473799 -13.473799 6.4826045e-10 3.5928591e-10 -8.2950561e-10 2.4150011e-09 -13.473799 0 564800 -13.473799 -13.473799 -2.3438266e-10 -5.3146883e-10 1.2327126e-10 -2.9495041e-10 -13.473799 0 564819 -13.473799 -13.473799 3.0697184e-12 -6.1690563e-11 -3.1813653e-11 1.0271337e-10 -13.473799 0 Loop time of 8.52515 on 1 procs for 1307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4732398696 -13.4737989884 -13.4737989884 Force two-norm initial, final = 0.100849 4.62811e-13 Force max component initial, final = 0.0974367 3.33308e-13 Final line search alpha, max atom move = 1 3.33308e-13 Iterations, force evaluations = 1307 2611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2359 | 8.2359 | 8.2359 | 0.0 | 96.61 Neigh | 0.040402 | 0.040402 | 0.040402 | 0.0 | 0.47 Comm | 0.063593 | 0.063593 | 0.063593 | 0.0 | 0.75 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.02 Other | | 0.1836 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 564819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564819 -13.479659 -13.479659 -8.8877524 3.6834517 -3.8569197 -26.489789 -13.479659 0 564900 -13.480106 -13.480106 -0.64379975 -0.5242988 -0.99935899 -0.40774146 -13.480106 0 565000 -13.480108 -13.480108 0.022890369 -0.18941065 -0.075488001 0.33356976 -13.480108 0 565100 -13.480108 -13.480108 0.043602613 0.031978162 0.040440164 0.058389513 -13.480108 0 565200 -13.480108 -13.480108 0.018030435 0.023055532 0.024325721 0.0067100519 -13.480108 0 565300 -13.480109 -13.480109 0.01685102 0.019809268 0.020789078 0.0099547126 -13.480109 0 565400 -13.480109 -13.480109 0.0077432228 0.013358132 0.009486812 0.00038472486 -13.480109 0 565500 -13.480109 -13.480109 0.00016894725 0.00019566624 0.0002811201 3.0055426e-05 -13.480109 0 565600 -13.480109 -13.480109 -0.00039341442 -0.00083639384 -0.00049164486 0.00014779544 -13.480109 0 565700 -13.480109 -13.480109 1.8825463e-05 -8.7237185e-06 -8.5135208e-05 0.00015033531 -13.480109 0 565800 -13.480109 -13.480109 4.8429084e-05 2.2692327e-05 4.8256823e-05 7.4338101e-05 -13.480109 0 565817 -13.480109 -13.480109 -2.1303628e-05 4.4616165e-06 -1.0927361e-05 -5.7445139e-05 -13.480109 0 Loop time of 6.62081 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4796588815 -13.4801085256 -13.4801085256 Force two-norm initial, final = 0.0894236 1.95117e-07 Force max component initial, final = 0.0859215 1.86341e-07 Final line search alpha, max atom move = 1 1.86341e-07 Iterations, force evaluations = 998 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3976 | 6.3976 | 6.3976 | 0.0 | 96.63 Neigh | 0.029817 | 0.029817 | 0.029817 | 0.0 | 0.45 Comm | 0.049179 | 0.049179 | 0.049179 | 0.0 | 0.74 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.02 Other | | 0.1429 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565817 -13.484405 -13.484405 -6.4450119 3.2907781 -3.4718179 -19.153996 -13.484405 0 565900 -13.484637 -13.484637 0.19432371 0.37738712 0.079768121 0.12581588 -13.484637 0 566000 -13.484639 -13.484639 0.034708943 0.17542622 0.087354274 -0.15865367 -13.484639 0 566100 -13.484639 -13.484639 0.0043472191 0.008995644 0.051638123 -0.04759211 -13.484639 0 566200 -13.484639 -13.484639 0.0077461556 0.0028986093 0.0055746373 0.01476522 -13.484639 0 566300 -13.48464 -13.48464 0.0099629209 0.021333697 -0.0099955154 0.018550582 -13.48464 0 566400 -13.48464 -13.48464 0.00056000827 0.00089939583 0.00073376648 4.6862508e-05 -13.48464 0 566500 -13.48464 -13.48464 0.0012937583 0.0018959849 0.0028773417 -0.00089205174 -13.48464 0 566558 -13.48464 -13.48464 -1.9213057e-05 -3.231217e-05 -3.5865277e-05 1.0538278e-05 -13.48464 0 Loop time of 4.74918 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4844050589 -13.4846395128 -13.4846395128 Force two-norm initial, final = 0.0653181 2.17342e-07 Force max component initial, final = 0.0621068 1.16277e-07 Final line search alpha, max atom move = 0.5 5.81383e-08 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5885 | 4.5885 | 4.5885 | 0.0 | 96.62 Neigh | 0.021318 | 0.021318 | 0.021318 | 0.0 | 0.45 Comm | 0.035815 | 0.035815 | 0.035815 | 0.0 | 0.75 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.02 Other | | 0.1027 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566558 -13.486242 -13.486242 -2.5909454 2.5432716 -2.7060115 -7.6100964 -13.486242 0 566600 -13.486274 -13.486274 0.34388735 0.19317518 1.1087332 -0.27024633 -13.486274 0 566700 -13.486275 -13.486275 0.0045436198 -0.0034318804 0.00044773022 0.01661501 -13.486275 0 566800 -13.486275 -13.486275 -0.00089890642 0.0013017783 0.0019524652 -0.0059509628 -13.486275 0 566900 -13.486275 -13.486275 0.00059500787 -7.2355922e-05 -0.00094801261 0.0028053921 -13.486275 0 567000 -13.486275 -13.486275 1.4741517e-05 -4.2478571e-05 -5.1578687e-05 0.00013828181 -13.486275 0 567072 -13.486275 -13.486275 -2.8871944e-07 -7.0286587e-07 -5.3610987e-07 3.728174e-07 -13.486275 0 Loop time of 3.37734 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 = -13.4862416577 -13.4862753977 -13.4862753977 Force two-norm initial, final = 0.0278885 4.58305e-09 Force max component initial, final = 0.0246701 2.27812e-09 Final line search alpha, max atom move = 1 2.27812e-09 Iterations, force evaluations = 514 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2721 | 3.2721 | 3.2721 | 0.0 | 96.88 Neigh | 0.008162 | 0.008162 | 0.008162 | 0.0 | 0.24 Comm | 0.024247 | 0.024247 | 0.024247 | 0.0 | 0.72 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.02 Other | | 0.07221 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 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 : 567072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567072 -13.48437 -13.48437 2.9195272 1.828625 -1.3219456 8.251902 -13.48437 0 567100 -13.484406 -13.484406 0.0092497447 -0.024099757 0.013836568 0.038012424 -13.484406 0 567200 -13.484408 -13.484408 -0.026771184 -0.062592523 0.084923096 -0.10264412 -13.484408 0 567300 -13.484409 -13.484409 -0.08345624 -0.014853186 -0.094848956 -0.14066658 -13.484409 0 567400 -13.484409 -13.484409 -0.016077328 -0.02874656 -0.017890622 -0.0015948035 -13.484409 0 567500 -13.484409 -13.484409 0.0054913976 0.0057210384 0.0040262861 0.0067268682 -13.484409 0 567600 -13.484409 -13.484409 0.0021629973 -0.001238944 0.001058188 0.0066697479 -13.484409 0 567700 -13.484409 -13.484409 -0.00021671544 -0.00075146228 -0.0011832555 0.0012845715 -13.484409 0 567800 -13.484409 -13.484409 -0.00013242755 -0.00019559406 -7.7476014e-05 -0.00012421256 -13.484409 0 567841 -13.484409 -13.484409 -1.5232746e-05 -3.2839284e-05 -1.6922415e-05 4.0634604e-06 -13.484409 0 Loop time of 5.02129 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 = -13.4843700043 -13.4844093564 -13.4844093564 Force two-norm initial, final = 0.028285 1.23768e-07 Force max component initial, final = 0.0267484 1.06457e-07 Final line search alpha, max atom move = 1 1.06457e-07 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8678 | 4.8678 | 4.8678 | 0.0 | 96.94 Neigh | 0.0099821 | 0.0099821 | 0.0099821 | 0.0 | 0.20 Comm | 0.036025 | 0.036025 | 0.036025 | 0.0 | 0.72 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.02 Other | | 0.1065 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 567841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567841 -13.479064 -13.479064 8.2954276 0.74339411 0.27045457 23.872434 -13.479064 0 567900 -13.479365 -13.479365 0.47886987 -0.20192569 0.6422135 0.9963218 -13.479365 0 568000 -13.479371 -13.479371 0.011033997 -0.044176457 0.10561091 -0.028332466 -13.479371 0 568100 -13.479371 -13.479371 0.00032966141 0.00027140967 -0.00015875775 0.00087633231 -13.479371 0 568196 -13.479371 -13.479371 3.2267498e-07 -1.3333029e-05 1.5947741e-05 -1.6466865e-06 -13.479371 0 Loop time of 2.31847 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.479063686 -13.4793709248 -13.4793709248 Force two-norm initial, final = 0.0790566 6.63503e-07 Force max component initial, final = 0.0773893 1.28357e-07 Final line search alpha, max atom move = 0.5 6.41784e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2273 | 2.2273 | 2.2273 | 0.0 | 96.07 Neigh | 0.022933 | 0.022933 | 0.022933 | 0.0 | 0.99 Comm | 0.0182 | 0.0182 | 0.0182 | 0.0 | 0.79 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.02 Other | | 0.04961 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 568196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568196 -13.471542 -13.471542 11.926452 -0.61506808 1.3873506 35.007074 -13.471542 0 568200 -13.471629 -13.471629 -16.533518 -27.999956 -30.471748 8.8711497 -13.471629 0 568300 -13.472182 -13.472182 -0.032250984 -0.13339161 0.0053728004 0.031265855 -13.472182 0 568400 -13.472185 -13.472185 -0.044820479 -0.091338996 -0.083837261 0.04071482 -13.472185 0 568500 -13.472186 -13.472186 0.021632116 0.041945584 -0.012161058 0.035111821 -13.472186 0 568600 -13.472186 -13.472186 -0.067189284 -0.067700295 -0.065516192 -0.068351366 -13.472186 0 568700 -13.472186 -13.472186 0.00033055786 0.00061316647 0.00076917822 -0.00039067111 -13.472186 0 568800 -13.472186 -13.472186 -3.3775616e-06 -1.114749e-05 -1.0979004e-05 1.1993809e-05 -13.472186 0 568900 -13.472186 -13.472186 -1.187351e-06 -2.8160871e-05 2.7952761e-05 -3.3539431e-06 -13.472186 0 568930 -13.472186 -13.472186 -5.56266e-09 2.9653021e-07 2.2079493e-07 -5.3401312e-07 -13.472186 0 Loop time of 4.66523 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4715423982 -13.4721864497 -13.4721864497 Force two-norm initial, final = 0.116031 8.76414e-09 Force max component initial, final = 0.113515 1.89386e-09 Final line search alpha, max atom move = 0.5 9.46932e-10 Iterations, force evaluations = 734 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.501 | 4.501 | 4.501 | 0.0 | 96.48 Neigh | 0.027632 | 0.027632 | 0.027632 | 0.0 | 0.59 Comm | 0.035394 | 0.035394 | 0.035394 | 0.0 | 0.76 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.02 Other | | 0.1002 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 568930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568930 -13.463191 -13.463191 13.678762 -1.9893697 2.1298719 40.895784 -13.463191 0 569000 -13.464029 -13.464029 0.13028124 1.841494 -3.2221555 1.7715052 -13.464029 0 569100 -13.464039 -13.464039 0.40589762 0.28161977 0.52659327 0.4094798 -13.464039 0 569200 -13.46404 -13.46404 -0.1317262 0.080679752 0.037823025 -0.51368139 -13.46404 0 569300 -13.464041 -13.464041 -0.269526 -0.34440192 -0.39062518 -0.073550892 -13.464041 0 569400 -13.464041 -13.464041 0.0060033128 0.0097218147 0.011303876 -0.003015752 -13.464041 0 569500 -13.464041 -13.464041 -0.00013975477 -0.00047886133 -0.00041337929 0.00047297631 -13.464041 0 569600 -13.464041 -13.464041 9.1731248e-06 2.1794606e-05 1.9170963e-05 -1.3446194e-05 -13.464041 0 569636 -13.464041 -13.464041 -3.8203994e-09 7.9896648e-07 -8.5939366e-07 4.8965986e-08 -13.464041 0 Loop time of 4.5137 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4631905232 -13.4640413101 -13.4640413101 Force two-norm initial, final = 0.135768 2.13231e-08 Force max component initial, final = 0.132661 4.32769e-09 Final line search alpha, max atom move = 0.5 2.16384e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3622 | 4.3622 | 4.3622 | 0.0 | 96.64 Neigh | 0.019135 | 0.019135 | 0.019135 | 0.0 | 0.42 Comm | 0.033786 | 0.033786 | 0.033786 | 0.0 | 0.75 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.02 Other | | 0.09771 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 569636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569636 -13.454983 -13.454983 13.960891 -2.6316464 2.3238753 42.190444 -13.454983 0 569700 -13.455854 -13.455854 -0.19223544 0.050810737 -0.16010853 -0.46740852 -13.455854 0 569800 -13.455868 -13.455868 0.0082977078 0.094612488 -0.055702583 -0.014016782 -13.455868 0 569900 -13.455868 -13.455868 0.0028580567 0.01592389 0.016045291 -0.023395011 -13.455868 0 570000 -13.455869 -13.455869 0.032931502 0.038459436 0.067124057 -0.0067889864 -13.455869 0 570100 -13.455869 -13.455869 0.023102652 0.037045498 0.017254382 0.015008076 -13.455869 0 570200 -13.455869 -13.455869 0.0034618876 0.0031109331 0.0042881739 0.0029865556 -13.455869 0 570300 -13.455869 -13.455869 0.0039453078 0.0017750241 0.004854348 0.0052065511 -13.455869 0 570400 -13.455869 -13.455869 -0.00070676954 -0.0033350322 0.00064292974 0.00057179389 -13.455869 0 570427 -13.455869 -13.455869 -0.00078170819 -0.0010336676 -0.0012184235 -9.3033474e-05 -13.455869 0 Loop time of 5.07888 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4549828141 -13.4558685223 -13.4558685223 Force two-norm initial, final = 0.140175 5.20508e-06 Force max component initial, final = 0.136922 3.95581e-06 Final line search alpha, max atom move = 1 3.95581e-06 Iterations, force evaluations = 791 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9108 | 4.9108 | 4.9108 | 0.0 | 96.69 Neigh | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.41 Comm | 0.037693 | 0.037693 | 0.037693 | 0.0 | 0.74 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.02 Other | | 0.1087 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 570427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570427 -13.452293 -13.452293 5.5890933 1.3038878 -1.5559511 17.019343 -13.452293 0 570500 -13.452443 -13.452443 -0.12265714 0.28415295 -0.37595662 -0.27616776 -13.452443 0 570600 -13.452444 -13.452444 -0.070323207 0.092847383 -0.18238761 -0.1214294 -13.452444 0 570700 -13.452445 -13.452445 -0.044586024 -0.014729618 -0.058052752 -0.060975702 -13.452445 0 570800 -13.452445 -13.452445 0.0011252247 -0.0039506637 -0.001597718 0.0089240558 -13.452445 0 570900 -13.452445 -13.452445 5.0752767e-05 -0.0060421326 -0.0012799376 0.0074743285 -13.452445 0 571000 -13.452445 -13.452445 -0.00063671946 -0.0070492394 0.0067140549 -0.0015749739 -13.452445 0 571100 -13.452445 -13.452445 -1.4155028e-05 0.0019269451 -0.00012464404 -0.0018447662 -13.452445 0 571153 -13.452445 -13.452445 -0.00015991113 -0.00021889345 -0.00015102091 -0.00010981905 -13.452445 0 Loop time of 4.76737 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4522931775 -13.4524453705 -13.4524453705 Force two-norm initial, final = 0.0567393 1.18907e-06 Force max component initial, final = 0.0552596 7.10858e-07 Final line search alpha, max atom move = 0.5 3.55429e-07 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6122 | 4.6122 | 4.6122 | 0.0 | 96.74 Neigh | 0.017134 | 0.017134 | 0.017134 | 0.0 | 0.36 Comm | 0.035166 | 0.035166 | 0.035166 | 0.0 | 0.74 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.02 Other | | 0.102 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 571153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571153 -13.443938 -13.443938 13.620249 -2.4317282 1.8310008 41.461475 -13.443938 0 571200 -13.444709 -13.444709 0.49069827 1.5118005 -0.59992342 0.5602177 -13.444709 0 571300 -13.444761 -13.444761 -0.12795103 -0.24231928 -0.11491314 -0.026620674 -13.444761 0 571400 -13.444761 -13.444761 0.11727973 0.099800296 0.159357 0.092681888 -13.444761 0 571500 -13.444761 -13.444761 0.023413879 0.056092413 -0.024329936 0.038479159 -13.444761 0 571600 -13.444761 -13.444761 -0.013258261 -0.03656651 0.015957102 -0.019165376 -13.444761 0 571700 -13.444761 -13.444761 0.0076186123 0.044163238 -0.0083643865 -0.012943014 -13.444761 0 571800 -13.444761 -13.444761 -0.0045724953 -0.00032575945 0.00088991355 -0.01428164 -13.444761 0 571900 -13.444761 -13.444761 -8.034032e-05 0.00073180064 9.4371758e-05 -0.0010671934 -13.444761 0 572000 -13.444761 -13.444761 -7.8327108e-05 7.9348551e-05 0.00064952487 -0.00096385475 -13.444761 0 572036 -13.444761 -13.444761 -9.7458916e-07 4.3369204e-06 1.2067186e-07 -7.3813597e-06 -13.444761 0 Loop time of 5.72101 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4439379904 -13.4447614669 -13.4447614669 Force two-norm initial, final = 0.137594 4.70429e-07 Force max component initial, final = 0.134647 1.15993e-07 Final line search alpha, max atom move = 0.5 5.79965e-08 Iterations, force evaluations = 883 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5167 | 5.5167 | 5.5167 | 0.0 | 96.43 Neigh | 0.036874 | 0.036874 | 0.036874 | 0.0 | 0.64 Comm | 0.043312 | 0.043312 | 0.043312 | 0.0 | 0.76 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.02 Other | | 0.123 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 572036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572036 -13.437389 -13.437389 11.833758 -2.7364105 1.7441114 36.493573 -13.437389 0 572100 -13.438009 -13.438009 0.6178265 -1.8572646 2.4028778 1.3078663 -13.438009 0 572200 -13.438032 -13.438032 0.049837345 0.079760113 -0.065297493 0.13504942 -13.438032 0 572300 -13.438033 -13.438033 0.015483795 0.13225387 -0.024434916 -0.061367567 -13.438033 0 572400 -13.438034 -13.438034 -0.1733434 -0.26806425 0.0047651838 -0.25673112 -13.438034 0 572500 -13.438034 -13.438034 0.0072880672 0.013593822 -0.0067899682 0.015060348 -13.438034 0 572600 -13.438034 -13.438034 -0.00073413757 -0.0016330346 0.00041289067 -0.00098226882 -13.438034 0 572700 -13.438034 -13.438034 5.9028973e-06 -0.00031490435 0.00053404254 -0.0002014295 -13.438034 0 572800 -13.438034 -13.438034 -9.1232493e-07 -1.8878184e-05 2.0660577e-06 1.4075152e-05 -13.438034 0 572900 -13.438034 -13.438034 -1.5438272e-06 -2.5330959e-06 -3.0216219e-07 -1.7962234e-06 -13.438034 0 573000 -13.438034 -13.438034 6.391411e-10 -2.006838e-09 3.7459368e-09 1.7832446e-10 -13.438034 0 573083 -13.438034 -13.438034 -1.177588e-10 -6.5691039e-11 -1.9039435e-10 -9.7191005e-11 -13.438034 0 Loop time of 6.66266 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4373889092 -13.438033807 -13.438033807 Force two-norm initial, final = 0.121287 7.4444e-13 Force max component initial, final = 0.118571 6.18845e-13 Final line search alpha, max atom move = 1 6.18845e-13 Iterations, force evaluations = 1047 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4295 | 6.4295 | 6.4295 | 0.0 | 96.50 Neigh | 0.037209 | 0.037209 | 0.037209 | 0.0 | 0.56 Comm | 0.050374 | 0.050374 | 0.050374 | 0.0 | 0.76 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.02 Other | | 0.1442 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 573083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573083 -13.431893 -13.431893 9.8054509 -2.8477868 1.3211654 30.942974 -13.431893 0 573100 -13.432305 -13.432305 2.6258174 6.8116025 0.73276759 0.33308221 -13.432305 0 573200 -13.432357 -13.432357 -0.077616174 -0.71626931 0.95369978 -0.47027899 -13.432357 0 573300 -13.43236 -13.43236 -0.0012110184 -0.061842032 0.05818514 2.3836893e-05 -13.43236 0 573400 -13.43236 -13.43236 0.0041356197 -0.011022391 0.038496488 -0.015067239 -13.43236 0 573500 -13.43236 -13.43236 -0.020345708 0.02201175 -0.058086592 -0.024962283 -13.43236 0 573600 -13.43236 -13.43236 -0.0049470546 0.0060234303 -0.0021035815 -0.018761013 -13.43236 0 573700 -13.43236 -13.43236 -0.00041703262 0.00064282434 -0.00084092829 -0.0010529939 -13.43236 0 573739 -13.43236 -13.43236 -0.00053623682 -0.0012877456 0.0005458262 -0.00086679103 -13.43236 0 Loop time of 4.26746 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4318930306 -13.4323603648 -13.4323603648 Force two-norm initial, final = 0.102968 6.68578e-06 Force max component initial, final = 0.10058 4.18757e-06 Final line search alpha, max atom move = 1 4.18757e-06 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1286 | 4.1286 | 4.1286 | 0.0 | 96.74 Neigh | 0.016191 | 0.016191 | 0.016191 | 0.0 | 0.38 Comm | 0.031128 | 0.031128 | 0.031128 | 0.0 | 0.73 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.02 Other | | 0.09072 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573739 -13.427447 -13.427447 7.9709277 -2.368582 1.152734 25.128631 -13.427447 0 573800 -13.427752 -13.427752 -0.32835047 -0.34804236 -0.59117318 -0.045835863 -13.427752 0 573900 -13.427759 -13.427759 -0.1215231 0.060314438 -0.21034053 -0.21454321 -13.427759 0 574000 -13.427759 -13.427759 0.087384309 -0.06885842 0.22289135 0.10811999 -13.427759 0 574100 -13.42776 -13.42776 -0.092393382 0.19143498 -0.39092775 -0.077687377 -13.42776 0 574200 -13.42776 -13.42776 0.027857187 0.10092636 -0.025841815 0.0084870191 -13.42776 0 574300 -13.42776 -13.42776 0.0064947729 0.0098409658 0.011198719 -0.0015553664 -13.42776 0 574400 -13.42776 -13.42776 0.0049575165 0.0064688918 0.006651253 0.0017524049 -13.42776 0 574500 -13.42776 -13.42776 -0.00075075155 -0.00014409297 0.0049217147 -0.0070298764 -13.42776 0 574600 -13.42776 -13.42776 -8.7397369e-06 -5.9294726e-06 -6.2952745e-06 -1.3994463e-05 -13.42776 0 574700 -13.42776 -13.42776 -1.3373009e-06 -1.7855122e-06 -2.9054029e-06 6.7901255e-07 -13.42776 0 574800 -13.42776 -13.42776 1.8374544e-08 -6.4910771e-09 4.2818791e-08 1.8795919e-08 -13.42776 0 574803 -13.42776 -13.42776 1.071503e-10 2.2489523e-09 2.0725016e-09 -4.000003e-09 -13.42776 0 Loop time of 6.79375 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4274473558 -13.4277601501 -13.4277601501 Force two-norm initial, final = 0.0836594 2.2784e-11 Force max component initial, final = 0.0817106 1.30068e-11 Final line search alpha, max atom move = 0.5 6.50338e-12 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5847 | 6.5847 | 6.5847 | 0.0 | 96.92 Neigh | 0.013405 | 0.013405 | 0.013405 | 0.0 | 0.20 Comm | 0.049227 | 0.049227 | 0.049227 | 0.0 | 0.72 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.02 Other | | 0.145 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 574803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574803 -13.424036 -13.424036 6.0489268 -2.0249716 0.87420944 19.297543 -13.424036 0 574900 -13.424222 -13.424222 0.057995906 0.063511448 -0.12207884 0.23255511 -13.424222 0 575000 -13.424223 -13.424223 -0.02504058 0.035010892 -0.0066185816 -0.10351405 -13.424223 0 575100 -13.424223 -13.424223 0.057640554 0.0091588476 0.061607998 0.10215482 -13.424223 0 575200 -13.424223 -13.424223 0.012008896 0.012925399 0.040771609 -0.017670319 -13.424223 0 575300 -13.424223 -13.424223 -0.0045112292 -0.032422875 0.014551446 0.0043377417 -13.424223 0 575400 -13.424223 -13.424223 0.00055312675 -0.0032484641 0.0059805497 -0.0010727054 -13.424223 0 575500 -13.424223 -13.424223 0.0009551053 -0.0071683645 0.0032908908 0.0067427896 -13.424223 0 575600 -13.424223 -13.424223 -3.1844225e-05 -6.9578193e-06 2.8907284e-05 -0.00011748214 -13.424223 0 575700 -13.424223 -13.424223 -9.9626443e-07 -1.4787182e-06 -3.3540193e-06 1.8439442e-06 -13.424223 0 575800 -13.424223 -13.424223 9.4154686e-08 1.6754729e-07 1.9386542e-07 -7.8948654e-08 -13.424223 0 575864 -13.424223 -13.424223 -1.0080166e-09 5.3310794e-09 -1.2908214e-08 4.5530853e-09 -13.424223 0 Loop time of 6.73702 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4240363052 -13.424223415 -13.424223415 Force two-norm initial, final = 0.0643163 4.8207e-11 Force max component initial, final = 0.0627693 4.19958e-11 Final line search alpha, max atom move = 1 4.19958e-11 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5266 | 6.5266 | 6.5266 | 0.0 | 96.88 Neigh | 0.01438 | 0.01438 | 0.01438 | 0.0 | 0.21 Comm | 0.049563 | 0.049563 | 0.049563 | 0.0 | 0.74 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.02 Other | | 0.1451 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 575864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575864 -13.421623 -13.421623 4.4313603 -1.2836416 0.69556684 13.882156 -13.421623 0 575900 -13.421713 -13.421713 0.035164301 -0.92902687 -0.11756599 1.1520858 -13.421713 0 576000 -13.421718 -13.421718 0.019705365 -0.23486779 0.18426896 0.10971493 -13.421718 0 576100 -13.421719 -13.421719 0.0015421039 0.036473945 -0.014721793 -0.01712584 -13.421719 0 576200 -13.421719 -13.421719 -0.025701587 -0.054952824 -0.037375566 0.015223629 -13.421719 0 576300 -13.421719 -13.421719 -0.010556948 -0.010455568 -0.00011381989 -0.021101457 -13.421719 0 576400 -13.421719 -13.421719 -0.00019045045 -0.00064423416 -0.00013995566 0.00021283847 -13.421719 0 576500 -13.421719 -13.421719 4.8094851e-05 3.8353989e-05 4.2904733e-05 6.3025832e-05 -13.421719 0 576575 -13.421719 -13.421719 -1.2321022e-08 2.4006367e-06 -5.6503794e-06 3.2127797e-06 -13.421719 0 Loop time of 4.6072 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4216230333 -13.4217188571 -13.4217188571 Force two-norm initial, final = 0.0461978 2.62479e-08 Force max component initial, final = 0.0451655 1.83865e-08 Final line search alpha, max atom move = 0.5 9.19324e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4574 | 4.4574 | 4.4574 | 0.0 | 96.75 Neigh | 0.015199 | 0.015199 | 0.015199 | 0.0 | 0.33 Comm | 0.034052 | 0.034052 | 0.034052 | 0.0 | 0.74 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.02 Other | | 0.09962 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 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 : 576575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576575 -13.4202 -13.4202 2.5157826 -0.88231376 0.31648363 8.113178 -13.4202 0 576600 -13.420231 -13.420231 -0.21513036 0.122105 -0.40194032 -0.36555576 -13.420231 0 576700 -13.420233 -13.420233 -0.030905048 0.094034833 -0.1083784 -0.078371573 -13.420233 0 576800 -13.420233 -13.420233 0.065818044 0.16182757 -0.017661828 0.053288391 -13.420233 0 576900 -13.420234 -13.420234 -0.0015475217 0.041397469 -0.050920262 0.0048802274 -13.420234 0 577000 -13.420234 -13.420234 0.011025779 0.013847259 -0.012938097 0.032168174 -13.420234 0 577100 -13.420234 -13.420234 0.0036826886 0.0013346849 0.0069880987 0.0027252821 -13.420234 0 577200 -13.420234 -13.420234 0.0012689916 0.00076184558 -0.00071643937 0.0037615686 -13.420234 0 577300 -13.420234 -13.420234 -0.00092660332 -0.00089529831 -0.00085251431 -0.0010319973 -13.420234 0 577400 -13.420234 -13.420234 1.4875713e-05 2.4783749e-05 1.2144773e-05 7.6986191e-06 -13.420234 0 577500 -13.420234 -13.420234 -5.9278927e-08 -1.3216718e-07 -9.5247422e-08 4.9577816e-08 -13.420234 0 577600 -13.420234 -13.420234 6.0938295e-10 4.7344886e-10 7.8964493e-10 5.6505505e-10 -13.420234 0 577617 -13.420234 -13.420234 2.3639517e-13 3.5246343e-11 1.9814769e-11 -5.4351927e-11 -13.420234 0 Loop time of 6.72754 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4201998044 -13.4202335701 -13.4202335701 Force two-norm initial, final = 0.0270397 2.60662e-13 Force max component initial, final = 0.0264009 1.76866e-13 Final line search alpha, max atom move = 1 1.76866e-13 Iterations, force evaluations = 1042 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5247 | 6.5247 | 6.5247 | 0.0 | 96.99 Neigh | 0.0065854 | 0.0065854 | 0.0065854 | 0.0 | 0.10 Comm | 0.04918 | 0.04918 | 0.04918 | 0.0 | 0.73 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.02 Other | | 0.1457 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 577617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577617 -13.419738 -13.419738 0.98085407 -0.040889348 0.20049134 2.7829602 -13.419738 0 577700 -13.419742 -13.419742 -0.038950835 -0.13104882 0.15314844 -0.13895212 -13.419742 0 577800 -13.419742 -13.419742 0.035639569 0.062760673 0.030231141 0.013926893 -13.419742 0 577900 -13.419742 -13.419742 0.015237311 -0.0042035578 0.024861092 0.025054397 -13.419742 0 578000 -13.419742 -13.419742 -0.0061590679 -0.00083365805 -0.00052002034 -0.017123525 -13.419742 0 578100 -13.419742 -13.419742 -0.0033353343 -0.0044544495 -0.0052445709 -0.00030698255 -13.419742 0 578175 -13.419742 -13.419742 -2.0904968e-05 0.00034161064 0.00033731553 -0.00074164107 -13.419742 0 Loop time of 3.59743 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 = -13.4197379973 -13.4197419142 -13.4197419142 Force two-norm initial, final = 0.00923236 2.99683e-06 Force max component initial, final = 0.00905693 2.41362e-06 Final line search alpha, max atom move = 1 2.41362e-06 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4885 | 3.4885 | 3.4885 | 0.0 | 96.97 Neigh | 0.003957 | 0.003957 | 0.003957 | 0.0 | 0.11 Comm | 0.026377 | 0.026377 | 0.026377 | 0.0 | 0.73 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.02 Other | | 0.0779 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 578175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578175 -13.420235 -13.420235 -0.82025697 0.26150726 -0.11727489 -2.6050033 -13.420235 0 578200 -13.420238 -13.420238 -0.048313878 -0.43559565 0.17349967 0.11715435 -13.420238 0 578300 -13.420238 -13.420238 0.0075233665 0.0054773867 0.0095383353 0.0075543776 -13.420238 0 578400 -13.420238 -13.420238 0.0018774775 0.0042421659 -0.00068931156 0.002079578 -13.420238 0 578500 -13.420238 -13.420238 9.7909538e-05 -0.00026806986 0.00025384381 0.00030795466 -13.420238 0 578530 -13.420238 -13.420238 -3.0736701e-08 -1.5953154e-06 7.5893775e-07 7.4416754e-07 -13.420238 0 Loop time of 2.25787 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4202345248 -13.4202381108 -13.4202381108 Force two-norm initial, final = 0.00867606 1.41201e-07 Force max component initial, final = 0.00847812 2.51671e-08 Final line search alpha, max atom move = 0.5 1.25835e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1906 | 2.1906 | 2.1906 | 0.0 | 97.02 Neigh | 0.0017018 | 0.0017018 | 0.0017018 | 0.0 | 0.08 Comm | 0.016454 | 0.016454 | 0.016454 | 0.0 | 0.73 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.02 Other | | 0.04862 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 578530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578530 -13.421698 -13.421698 -2.5144097 0.71376286 -0.34718747 -7.9098045 -13.421698 0 578600 -13.421728 -13.421728 0.19344949 -0.054697813 -0.087952578 0.72299886 -13.421728 0 578700 -13.42173 -13.42173 0.31983234 0.47035069 0.36568802 0.1234583 -13.42173 0 578800 -13.421731 -13.421731 -0.045820071 0.015492487 -0.1151631 -0.037789606 -13.421731 0 578900 -13.421731 -13.421731 0.064447192 0.051316701 0.099039217 0.042985659 -13.421731 0 579000 -13.421731 -13.421731 0.0061576497 0.0013970996 0.0067849199 0.01029093 -13.421731 0 579100 -13.421731 -13.421731 0.0081386678 0.024032268 -0.0016804407 0.0020641757 -13.421731 0 579200 -13.421731 -13.421731 0.00046094653 0.0001900512 0.00089799811 0.00029479029 -13.421731 0 579236 -13.421731 -13.421731 -7.0310457e-07 -9.6883909e-07 1.7040234e-07 -1.310877e-06 -13.421731 0 Loop time of 4.48848 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4216982128 -13.4217311433 -13.4217311433 Force two-norm initial, final = 0.0263039 3.07381e-07 Force max component initial, final = 0.025742 5.10545e-08 Final line search alpha, max atom move = 0.5 2.55272e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3521 | 4.3521 | 4.3521 | 0.0 | 96.96 Neigh | 0.0058928 | 0.0058928 | 0.0058928 | 0.0 | 0.13 Comm | 0.033002 | 0.033002 | 0.033002 | 0.0 | 0.74 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.02 Other | | 0.09653 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 579236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579236 -13.42414 -13.42414 -4.0358316 1.2506676 -0.57715478 -12.781008 -13.42414 0 579300 -13.424229 -13.424229 0.027039028 0.10154142 -0.4198385 0.39941416 -13.424229 0 579400 -13.42423 -13.42423 -0.0095488036 -0.042239962 0.014186611 -0.00059306025 -13.42423 0 579500 -13.42423 -13.42423 -0.055062094 0.04511108 -0.10708728 -0.10321008 -13.42423 0 579600 -13.42423 -13.42423 -0.00045706178 0.0020623815 -0.0022732139 -0.0011603529 -13.42423 0 579700 -13.42423 -13.42423 -0.011270782 -0.015757352 -0.014916353 -0.0031386423 -13.42423 0 579800 -13.42423 -13.42423 0.0010930924 0.0036261059 0.0027349632 -0.003081792 -13.42423 0 579900 -13.42423 -13.42423 0.00036791446 -3.6573998e-05 -0.0014647686 0.002605086 -13.42423 0 579957 -13.42423 -13.42423 7.031765e-07 2.1928237e-05 -2.8638193e-05 8.8194852e-06 -13.42423 0 Loop time of 4.643 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4241402041 -13.424230191 -13.424230191 Force two-norm initial, final = 0.0425596 6.18367e-07 Force max component initial, final = 0.0415905 1.30659e-07 Final line search alpha, max atom move = 0.5 6.53296e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5024 | 4.5024 | 4.5024 | 0.0 | 96.97 Neigh | 0.0076261 | 0.0076261 | 0.0076261 | 0.0 | 0.16 Comm | 0.033164 | 0.033164 | 0.033164 | 0.0 | 0.71 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.02 Other | | 0.09882 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579957 -13.427582 -13.427582 -5.6001237 1.662409 -0.796393 -17.666387 -13.427582 0 580000 -13.427749 -13.427749 -0.42364784 -1.0764316 -0.18429644 -0.010215506 -13.427749 0 580100 -13.427758 -13.427758 -0.053935394 0.021666101 -0.140661 -0.042811281 -13.427758 0 580200 -13.427758 -13.427758 0.0052381151 0.022990883 -0.019559967 0.012283429 -13.427758 0 580300 -13.427758 -13.427758 -0.0021852325 -0.0036066942 -0.00082452245 -0.0021244808 -13.427758 0 580312 -13.427758 -13.427758 -2.149251e-06 1.3969887e-05 3.343734e-05 -5.385498e-05 -13.427758 0 Loop time of 2.28709 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4275820119 -13.4277575795 -13.4277575795 Force two-norm initial, final = 0.058806 1.02767e-06 Force max component initial, final = 0.0574779 1.97488e-07 Final line search alpha, max atom move = 0.5 9.87439e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2001 | 2.2001 | 2.2001 | 0.0 | 96.20 Neigh | 0.019857 | 0.019857 | 0.019857 | 0.0 | 0.87 Comm | 0.017557 | 0.017557 | 0.017557 | 0.0 | 0.77 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.02 Other | | 0.04904 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 580312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580312 -13.432054 -13.432054 -7.1709987 1.8951352 -1.0184764 -22.389655 -13.432054 0 580400 -13.432339 -13.432339 -0.055878002 -0.13157462 -0.15424896 0.11818957 -13.432339 0 580500 -13.432342 -13.432342 -0.01084963 -0.013101683 -0.0095799919 -0.0098672165 -13.432342 0 580600 -13.432342 -13.432342 -0.0014998988 -0.001504371 0.00046688814 -0.0034622135 -13.432342 0 580700 -13.432342 -13.432342 -0.00063732378 0.001809424 -0.001407939 -0.0023134563 -13.432342 0 580800 -13.432342 -13.432342 0.0008474982 0.00034323162 0.0015089906 0.00069027239 -13.432342 0 580900 -13.432342 -13.432342 7.1838819e-06 -1.3171774e-05 -4.988145e-05 8.460487e-05 -13.432342 0 581000 -13.432342 -13.432342 -3.3111407e-06 -8.9017376e-07 -5.1420235e-06 -3.9012249e-06 -13.432342 0 581018 -13.432342 -13.432342 2.8459747e-09 3.4948327e-09 2.9038317e-10 4.7527084e-09 -13.432342 0 Loop time of 4.55282 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4320540993 -13.4323422346 -13.4323422346 Force two-norm initial, final = 0.0744673 1.62479e-09 Force max component initial, final = 0.0728273 4.14128e-10 Final line search alpha, max atom move = 0.5 2.07064e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.399 | 4.399 | 4.399 | 0.0 | 96.62 Neigh | 0.022378 | 0.022378 | 0.022378 | 0.0 | 0.49 Comm | 0.033576 | 0.033576 | 0.033576 | 0.0 | 0.74 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.02 Other | | 0.09696 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 581018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581018 -13.437574 -13.437574 -8.5852067 2.2252696 -1.1873377 -26.793552 -13.437574 0 581100 -13.437991 -13.437991 -0.56654521 -2.7013007 0.2293751 0.77228994 -13.437991 0 581200 -13.437997 -13.437997 -0.017792195 0.0030801183 0.011254993 -0.067711698 -13.437997 0 581300 -13.437997 -13.437997 0.022766001 -0.058844716 0.075017393 0.052125326 -13.437997 0 581400 -13.437998 -13.437998 0.008661457 -0.0076355273 -0.0013271593 0.034947058 -13.437998 0 581500 -13.437998 -13.437998 -3.7907388e-05 -0.00079199051 0.0014189925 -0.00074072414 -13.437998 0 581600 -13.437998 -13.437998 -3.6678488e-05 2.2033193e-06 6.6858687e-05 -0.00017909747 -13.437998 0 581700 -13.437998 -13.437998 -2.967742e-06 -2.3537318e-06 -5.1927776e-06 -1.3567164e-06 -13.437998 0 581724 -13.437998 -13.437998 8.9614276e-10 -2.3707958e-10 -3.278606e-09 6.2041138e-09 -13.437998 0 Loop time of 4.62895 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4375742941 -13.4379977306 -13.4379977306 Force two-norm initial, final = 0.0891017 9.50843e-10 Force max component initial, final = 0.0871248 2.21626e-10 Final line search alpha, max atom move = 0.5 1.10813e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.461 | 4.461 | 4.461 | 0.0 | 96.37 Neigh | 0.032359 | 0.032359 | 0.032359 | 0.0 | 0.70 Comm | 0.035321 | 0.035321 | 0.035321 | 0.0 | 0.76 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.09937 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 581724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581724 -13.444134 -13.444134 -9.9008605 2.2751256 -1.341341 -30.636366 -13.444134 0 581800 -13.444691 -13.444691 0.21182752 0.1674555 0.26380823 0.20421881 -13.444691 0 581900 -13.444705 -13.444705 -0.031059744 -0.17601516 -0.024132875 0.10696881 -13.444705 0 582000 -13.444706 -13.444706 -0.045448213 -0.13380965 -0.019350472 0.01681548 -13.444706 0 582100 -13.444706 -13.444706 0.010384795 0.0032185232 0.0040310384 0.023904823 -13.444706 0 582200 -13.444707 -13.444707 -9.3117601e-05 -0.013717361 0.00054757057 0.012890438 -13.444707 0 582300 -13.444707 -13.444707 0.001860326 0.0034221013 0.0018090119 0.00034986484 -13.444707 0 582359 -13.444707 -13.444707 0.0010820353 0.00052601139 0.0017797299 0.00094036467 -13.444707 0 Loop time of 4.20071 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.444134061 -13.4447066779 -13.4447066779 Force two-norm initial, final = 0.101829 8.05003e-06 Force max component initial, final = 0.0995833 5.7828e-06 Final line search alpha, max atom move = 1 5.7828e-06 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0314 | 4.0314 | 4.0314 | 0.0 | 95.97 Neigh | 0.045779 | 0.045779 | 0.045779 | 0.0 | 1.09 Comm | 0.033026 | 0.033026 | 0.033026 | 0.0 | 0.79 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.02 Other | | 0.08959 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 50 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 : 582359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582359 -13.451659 -13.451659 -11.163218 2.0952211 -1.4693524 -34.115524 -13.451659 0 582400 -13.452336 -13.452336 1.5599271 6.2096391 -1.3168662 -0.21299174 -13.452336 0 582500 -13.452376 -13.452376 0.038875939 0.052734054 0.025223038 0.038670724 -13.452376 0 582600 -13.452377 -13.452377 -0.016063709 -0.058940958 -0.0029230883 0.01367292 -13.452377 0 582700 -13.452377 -13.452377 -0.014478555 -0.016173567 -0.027600274 0.00033817511 -13.452377 0 582800 -13.452377 -13.452377 0.011221641 0.0048134818 0.005176598 0.023674843 -13.452377 0 582900 -13.452377 -13.452377 0.0026535587 -0.0012639701 -0.0020137503 0.011238396 -13.452377 0 583000 -13.452377 -13.452377 0.019499043 0.01719432 0.016125514 0.025177296 -13.452377 0 583100 -13.452377 -13.452377 -0.00080444621 0.0012181133 -0.0031117792 -0.00051967267 -13.452377 0 583200 -13.452377 -13.452377 0.00020713228 0.0013576634 0.00053280027 -0.0012690669 -13.452377 0 583300 -13.452377 -13.452377 2.1086771e-05 -6.461956e-05 6.7805935e-05 6.0073937e-05 -13.452377 0 583308 -13.452377 -13.452377 2.8252992e-05 5.4071201e-05 1.9044871e-05 1.1642905e-05 -13.452377 0 Loop time of 6.14458 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4516586315 -13.4523771863 -13.4523771863 Force two-norm initial, final = 0.113273 2.09956e-07 Force max component initial, final = 0.110844 1.75584e-07 Final line search alpha, max atom move = 1 1.75584e-07 Iterations, force evaluations = 949 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9334 | 5.9334 | 5.9334 | 0.0 | 96.56 Neigh | 0.031872 | 0.031872 | 0.031872 | 0.0 | 0.52 Comm | 0.046319 | 0.046319 | 0.046319 | 0.0 | 0.75 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.02 Other | | 0.1318 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 583308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583308 -13.459931 -13.459931 -12.160861 1.6944398 -1.3711297 -36.805894 -13.459931 0 583400 -13.46076 -13.46076 -1.8534733 -1.7783427 -1.8440493 -1.9380278 -13.46076 0 583500 -13.460764 -13.460764 0.17445743 0.073339647 0.10013847 0.34989419 -13.460764 0 583600 -13.460764 -13.460764 0.10854403 0.067460739 0.15735018 0.10082118 -13.460764 0 583679 -13.460764 -13.460764 0.00035547517 0.00017146705 0.00040136951 0.00049358894 -13.460764 0 Loop time of 2.43902 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4599308735 -13.4607644449 -13.4607644449 Force two-norm initial, final = 0.122008 4.86973e-06 Force max component initial, final = 0.119529 1.60304e-06 Final line search alpha, max atom move = 1 1.60304e-06 Iterations, force evaluations = 371 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3293 | 2.3293 | 2.3293 | 0.0 | 95.50 Neigh | 0.037201 | 0.037201 | 0.037201 | 0.0 | 1.53 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 0.81 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.02 Other | | 0.05236 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 583679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583679 -13.468532 -13.468532 -12.137191 1.0997706 -1.1336213 -36.377721 -13.468532 0 583700 -13.469253 -13.469253 0.26984566 -0.89217427 0.69772879 1.0039825 -13.469253 0 583800 -13.46937 -13.46937 0.77166657 0.73518102 0.89311055 0.68670813 -13.46937 0 583900 -13.469377 -13.469377 0.026925229 0.011870123 0.049445547 0.019460018 -13.469377 0 584000 -13.469377 -13.469377 -0.0064144531 0.024152214 -0.046978317 0.0035827443 -13.469377 0 584100 -13.469377 -13.469377 0.00095044669 0.00076433509 0.00087065151 0.0012163535 -13.469377 0 584200 -13.469377 -13.469377 -0.00042728858 -0.00068155516 0.00051508075 -0.0011153913 -13.469377 0 584300 -13.469377 -13.469377 -7.6074823e-08 -7.9601513e-07 -2.894922e-08 5.9673988e-07 -13.469377 0 584400 -13.469377 -13.469377 -1.4990102e-09 -4.4344594e-08 -1.5403412e-08 5.5250976e-08 -13.469377 0 584431 -13.469377 -13.469377 -1.5205567e-09 -3.9840213e-09 -3.4781605e-09 2.9005118e-09 -13.469377 0 Loop time of 4.92415 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4685319474 -13.4693772931 -13.4693772931 Force two-norm initial, final = 0.12056 2.41431e-11 Force max component initial, final = 0.11808 1.2924e-11 Final line search alpha, max atom move = 0.5 6.46201e-12 Iterations, force evaluations = 752 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7293 | 4.7293 | 4.7293 | 0.0 | 96.04 Neigh | 0.050372 | 0.050372 | 0.050372 | 0.0 | 1.02 Comm | 0.038308 | 0.038308 | 0.038308 | 0.0 | 0.78 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.02 Other | | 0.1051 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 584431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584431 -13.476676 -13.476676 -11.346532 0.1221534 -0.66875836 -33.49299 -13.476676 0 584500 -13.477374 -13.477374 0.18577834 -0.71592205 0.12394123 1.1493158 -13.477374 0 584600 -13.47739 -13.47739 0.32535899 0.34651092 0.47991875 0.1496473 -13.47739 0 584700 -13.477392 -13.477392 -0.11720849 0.24095139 -0.22410238 -0.36847448 -13.477392 0 584800 -13.477395 -13.477395 0.081906107 0.055209332 0.1190819 0.071427088 -13.477395 0 584900 -13.477395 -13.477395 0.030635972 0.042622393 0.0062436369 0.043041885 -13.477395 0 585000 -13.477395 -13.477395 0.041919243 0.071810763 0.032540818 0.021406149 -13.477395 0 585100 -13.477395 -13.477395 0.017031077 0.020462347 0.033539525 -0.0029086416 -13.477395 0 585200 -13.477395 -13.477395 -0.00765624 0.0041182992 -0.016547246 -0.010539773 -13.477395 0 585300 -13.477395 -13.477395 0.0028054263 -0.0053573433 0.0091340385 0.0046395836 -13.477395 0 585400 -13.477395 -13.477395 -5.6562704e-05 0.00044503037 -0.00017172612 -0.00044299236 -13.477395 0 585488 -13.477395 -13.477395 -7.9946914e-07 -2.6073546e-07 -1.8895298e-06 -2.4814217e-07 -13.477395 0 Loop time of 6.82876 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4766756774 -13.4773950043 -13.4773950043 Force two-norm initial, final = 0.110913 3.30612e-07 Force max component initial, final = 0.108664 5.31981e-08 Final line search alpha, max atom move = 0.5 2.65991e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.585 | 6.585 | 6.585 | 0.0 | 96.43 Neigh | 0.046684 | 0.046684 | 0.046684 | 0.0 | 0.68 Comm | 0.051357 | 0.051357 | 0.051357 | 0.0 | 0.75 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.02 Other | | 0.1444 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48373 ave 48373 max 48373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48373 Ave neighs/atom = 417.009 Neighbor list builds = 50 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 : 585488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585488 -13.483248 -13.483248 -8.9931852 -1.1436336 0.32504106 -26.160963 -13.483248 0 585500 -13.483612 -13.483612 -7.0614617 -13.474089 -1.8216182 -5.8886779 -13.483612 0 585600 -13.483684 -13.483684 0.016480741 0.047332283 0.043903498 -0.041793557 -13.483684 0 585700 -13.483686 -13.483686 0.0091619784 -0.027001024 0.1741659 -0.11967894 -13.483686 0 585800 -13.483687 -13.483687 -0.0007073213 0.0035830699 -0.0057469609 4.1927107e-05 -13.483687 0 585900 -13.483687 -13.483687 0.010203948 0.011972466 -0.001274853 0.01991423 -13.483687 0 586000 -13.483687 -13.483687 -0.00078127772 -0.00063063658 -0.00078194512 -0.00093125148 -13.483687 0 586100 -13.483687 -13.483687 5.4693649e-06 7.4615645e-06 7.7515299e-06 1.1950005e-06 -13.483687 0 586194 -13.483687 -13.483687 -3.876785e-10 -8.976944e-10 -9.4572125e-11 -1.7076898e-10 -13.483687 0 Loop time of 4.53984 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4832483635 -13.4836866123 -13.4836866123 Force two-norm initial, final = 0.0867203 1.18986e-10 Force max component initial, final = 0.0848393 2.85525e-11 Final line search alpha, max atom move = 0.5 1.42763e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3901 | 4.3901 | 4.3901 | 0.0 | 96.70 Neigh | 0.01934 | 0.01934 | 0.01934 | 0.0 | 0.43 Comm | 0.033217 | 0.033217 | 0.033217 | 0.0 | 0.73 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.02 Other | | 0.09628 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586194 -13.486969 -13.486969 -5.1721339 -2.4276022 1.6000921 -14.688892 -13.486969 0 586200 -13.487056 -13.487056 -2.6577715 -1.931652 -2.6725729 -3.3690895 -13.487056 0 586300 -13.487099 -13.487099 0.0095797968 2.2579188e-05 -3.9209243e-05 0.02875602 -13.487099 0 586400 -13.487099 -13.487099 0.021897511 0.021982647 0.037284193 0.0064256912 -13.487099 0 586500 -13.487099 -13.487099 0.0034947422 -0.012799792 -0.0009618605 0.024245879 -13.487099 0 586577 -13.487099 -13.487099 -9.5830178e-05 8.1573803e-05 6.8269246e-05 -0.00043733358 -13.487099 0 Loop time of 2.52947 on 1 procs for 383 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4869693508 -13.4870994946 -13.4870994946 Force two-norm initial, final = 0.0495104 1.6127e-06 Force max component initial, final = 0.0476202 1.41786e-06 Final line search alpha, max atom move = 1 1.41786e-06 Iterations, force evaluations = 383 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4434 | 2.4434 | 2.4434 | 0.0 | 96.60 Neigh | 0.0134 | 0.0134 | 0.0134 | 0.0 | 0.53 Comm | 0.018447 | 0.018447 | 0.018447 | 0.0 | 0.73 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.02 Other | | 0.05366 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 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 : 586577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586577 -13.486998 -13.486998 0.055639012 -3.5633224 3.133728 0.5965114 -13.486998 0 586600 -13.486999 -13.486999 -0.1098788 -0.25260498 -0.0032850593 -0.073746371 -13.486999 0 586700 -13.486999 -13.486999 -0.00142189 0.0012228285 0.00022780068 -0.0057162992 -13.486999 0 586800 -13.486999 -13.486999 -0.00015015566 -0.00021446189 -0.00036703086 0.00013102576 -13.486999 0 586900 -13.486999 -13.486999 -1.6953605e-06 -2.5914035e-06 3.3948066e-07 -2.8341587e-06 -13.486999 0 586940 -13.486999 -13.486999 -1.1535818e-09 4.0980245e-07 4.5817164e-08 -4.5908036e-07 -13.486999 0 Loop time of 2.33548 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4869983685 -13.4869994416 -13.4869994416 Force two-norm initial, final = 0.015507 3.05939e-09 Force max component initial, final = 0.01155 1.48803e-09 Final line search alpha, max atom move = 0.5 7.44013e-10 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.268 | 2.268 | 2.268 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016769 | 0.016769 | 0.016769 | 0.0 | 0.72 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.02 Other | | 0.05025 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586940 -13.483559 -13.483559 5.1432146 -4.4601507 4.4563275 15.433467 -13.483559 0 587000 -13.483691 -13.483691 -0.63457779 -0.73713223 -0.065259155 -1.101342 -13.483691 0 587100 -13.483694 -13.483694 0.0059274221 0.024411397 0.020764278 -0.027393408 -13.483694 0 587200 -13.483694 -13.483694 0.0068266382 0.0010759515 -0.0038690424 0.023273005 -13.483694 0 587300 -13.483694 -13.483694 2.5114606e-05 -0.00050910057 -0.00074534477 0.0013297892 -13.483694 0 587400 -13.483694 -13.483694 6.8762958e-05 0.0019440341 -0.0019396918 0.00020194657 -13.483694 0 587500 -13.483694 -13.483694 -0.0005125445 -0.00034394785 -0.00098043925 -0.00021324641 -13.483694 0 587600 -13.483694 -13.483694 -0.00010207363 -0.00014753606 -2.993759e-05 -0.00012874724 -13.483694 0 587646 -13.483694 -13.483694 -5.0918194e-08 1.5025794e-06 1.9148873e-06 -3.5702213e-06 -13.483694 0 Loop time of 4.55522 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4835594103 -13.4836941727 -13.4836941727 Force two-norm initial, final = 0.0550194 1.78009e-07 Force max component initial, final = 0.0500253 3.2836e-08 Final line search alpha, max atom move = 0.5 1.6418e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4102 | 4.4102 | 4.4102 | 0.0 | 96.82 Neigh | 0.0129 | 0.0129 | 0.0129 | 0.0 | 0.28 Comm | 0.03346 | 0.03346 | 0.03346 | 0.0 | 0.73 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.02 Other | | 0.09771 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 587646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587646 -13.477835 -13.477835 8.7618739 -5.0231072 5.2940873 26.014642 -13.477835 0 587700 -13.478194 -13.478194 0.12293915 -0.03730364 0.32649222 0.079628883 -13.478194 0 587800 -13.478205 -13.478205 -0.0755162 -0.082326061 -0.1549695 0.01074696 -13.478205 0 587900 -13.478205 -13.478205 0.021849172 0.0071687407 0.045305254 0.013073522 -13.478205 0 588000 -13.478205 -13.478205 -0.00046914001 -0.00048524444 -0.00051609828 -0.00040607731 -13.478205 0 588100 -13.478205 -13.478205 2.8935083e-05 5.1158502e-06 -3.831316e-05 0.00012000256 -13.478205 0 588200 -13.478205 -13.478205 2.7581694e-06 3.4384798e-06 3.2233764e-06 1.6126521e-06 -13.478205 0 588300 -13.478205 -13.478205 1.6681181e-07 5.9135631e-08 3.8151816e-07 5.9781639e-08 -13.478205 0 588317 -13.478205 -13.478205 -3.5273756e-09 1.277201e-08 1.1808291e-08 -3.5162428e-08 -13.478205 0 Loop time of 4.33025 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4778351017 -13.4782053967 -13.4782053967 Force two-norm initial, final = 0.0893473 1.31501e-10 Force max component initial, final = 0.0843367 1.13985e-10 Final line search alpha, max atom move = 1 1.13985e-10 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1843 | 4.1843 | 4.1843 | 0.0 | 96.63 Neigh | 0.019341 | 0.019341 | 0.019341 | 0.0 | 0.45 Comm | 0.032274 | 0.032274 | 0.032274 | 0.0 | 0.75 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.02 Other | | 0.09343 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 588317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588317 -13.471147 -13.471147 10.683755 -5.0871958 5.4285446 31.709917 -13.471147 0 588400 -13.471673 -13.471673 0.3770663 0.446784 0.37227317 0.31214172 -13.471673 0 588500 -13.471676 -13.471676 0.040754984 0.032848352 0.03409834 0.055318261 -13.471676 0 588600 -13.471676 -13.471676 0.063952835 0.073052787 0.093025641 0.025780076 -13.471676 0 588700 -13.471677 -13.471677 -0.020255905 -0.042432043 0.047143832 -0.065479504 -13.471677 0 588800 -13.471678 -13.471678 -0.018033802 -0.032900539 0.0078034869 -0.029004354 -13.471678 0 588900 -13.471678 -13.471678 -0.012333262 -0.021800647 0.0093422866 -0.024541425 -13.471678 0 589000 -13.471678 -13.471678 -0.00068828814 -0.0013193885 0.00033326921 -0.0010787452 -13.471678 0 589100 -13.471678 -13.471678 -1.3912727e-05 -1.0681375e-05 -1.3063732e-05 -1.7993073e-05 -13.471678 0 589200 -13.471678 -13.471678 2.4962095e-07 -1.3434601e-07 2.6701531e-07 6.1619354e-07 -13.471678 0 589300 -13.471678 -13.471678 -1.1156846e-08 -1.031168e-08 -6.7887152e-09 -1.6370143e-08 -13.471678 0 589400 -13.471678 -13.471678 -7.6129074e-11 1.7025152e-10 -1.6329168e-10 -2.3534707e-10 -13.471678 0 589428 -13.471678 -13.471678 -1.0434549e-10 -2.7218315e-10 -1.1664242e-11 -2.9189082e-11 -13.471678 0 Loop time of 7.02484 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4711467035 -13.4716776019 -13.4716776019 Force two-norm initial, final = 0.107746 9.90494e-13 Force max component initial, final = 0.102829 8.8308e-13 Final line search alpha, max atom move = 1 8.8308e-13 Iterations, force evaluations = 1111 2219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.799 | 6.799 | 6.799 | 0.0 | 96.79 Neigh | 0.02123 | 0.02123 | 0.02123 | 0.0 | 0.30 Comm | 0.051974 | 0.051974 | 0.051974 | 0.0 | 0.74 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.02 Other | | 0.1512 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 589428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589428 -13.464494 -13.464494 11.010423 -4.8636631 5.0754792 32.819452 -13.464494 0 589500 -13.465043 -13.465043 0.50808876 0.60028444 0.91731966 0.0066621732 -13.465043 0 589600 -13.465051 -13.465051 -0.0048726875 -0.0074848646 0.0018679084 -0.0090011064 -13.465051 0 589700 -13.465051 -13.465051 -0.023741298 -0.055445765 -0.035056265 0.019278135 -13.465051 0 589800 -13.465051 -13.465051 -0.069206128 -0.076071623 -0.042214499 -0.089332261 -13.465051 0 589900 -13.465051 -13.465051 -0.0029276916 -0.0027438484 0.0068657701 -0.012904996 -13.465051 0 590000 -13.465051 -13.465051 0.0017362438 0.0037152814 0.0018812644 -0.00038781438 -13.465051 0 590100 -13.465051 -13.465051 0.00026863198 0.0008548872 5.458828e-06 -5.4450093e-05 -13.465051 0 590200 -13.465051 -13.465051 -1.0657766e-05 -1.274028e-05 7.4637477e-06 -2.6696765e-05 -13.465051 0 590300 -13.465051 -13.465051 -6.6439235e-08 -9.2474173e-08 -1.0727511e-07 4.3158247e-10 -13.465051 0 590400 -13.465051 -13.465051 -5.9584833e-09 -7.4224282e-09 -4.596676e-09 -5.8563457e-09 -13.465051 0 590479 -13.465051 -13.465051 6.7142799e-10 1.1872356e-09 -2.4493758e-10 1.0719859e-09 -13.465051 0 Loop time of 6.84784 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4644942332 -13.465050588 -13.465050588 Force two-norm initial, final = 0.111045 6.54079e-12 Force max component initial, final = 0.106464 3.8532e-12 Final line search alpha, max atom move = 1 3.8532e-12 Iterations, force evaluations = 1051 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6244 | 6.6244 | 6.6244 | 0.0 | 96.74 Neigh | 0.02445 | 0.02445 | 0.02445 | 0.0 | 0.36 Comm | 0.05057 | 0.05057 | 0.05057 | 0.0 | 0.74 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.02 Other | | 0.147 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 590479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590479 -13.458421 -13.458421 10.345532 -4.2759929 4.4685638 30.844025 -13.458421 0 590500 -13.458848 -13.458848 -3.9207473 2.7905264 -5.7757762 -8.7769921 -13.458848 0 590600 -13.458906 -13.458906 -0.20373904 -0.37416103 -0.51310406 0.27604797 -13.458906 0 590700 -13.458907 -13.458907 -0.0025462043 -0.075371301 0.07256266 -0.0048299715 -13.458907 0 590800 -13.458907 -13.458907 0.076298389 0.053996863 0.13381103 0.041087276 -13.458907 0 590900 -13.458907 -13.458907 -0.0015675088 -0.0028441582 -0.00184512 -1.3248327e-05 -13.458907 0 591000 -13.458907 -13.458907 0.00042316671 -0.00030198131 -0.0014136386 0.0029851201 -13.458907 0 591100 -13.458907 -13.458907 0.00010710819 9.8464217e-05 8.0891796e-05 0.00014196855 -13.458907 0 591185 -13.458907 -13.458907 -1.9247341e-09 -1.804029e-08 3.95975e-07 -3.8370891e-07 -13.458907 0 Loop time of 4.50792 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4584207386 -13.458906698 -13.458906698 Force two-norm initial, final = 0.104081 2.00561e-08 Force max component initial, final = 0.100092 4.25613e-09 Final line search alpha, max atom move = 0.5 2.12807e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3525 | 4.3525 | 4.3525 | 0.0 | 96.55 Neigh | 0.025606 | 0.025606 | 0.025606 | 0.0 | 0.57 Comm | 0.033602 | 0.033602 | 0.033602 | 0.0 | 0.75 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.02 Other | | 0.09529 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 591185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591185 -13.453215 -13.453215 9.0530494 -3.5227896 3.7127937 26.969144 -13.453215 0 591200 -13.453513 -13.453513 -0.93644069 -1.7041877 -2.4970054 1.3918711 -13.453513 0 591300 -13.453585 -13.453585 0.015747135 0.041971771 -0.013894295 0.019163929 -13.453585 0 591400 -13.453585 -13.453585 0.037240261 0.029456541 0.029834322 0.052429921 -13.453585 0 591500 -13.453585 -13.453585 -0.0024013105 -0.00049970735 0.0031245425 -0.0098287666 -13.453585 0 591540 -13.453585 -13.453585 -5.797035e-07 4.8438805e-06 -9.7327919e-07 -5.6097118e-06 -13.453585 0 Loop time of 2.35603 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4532149055 -13.453585422 -13.453585422 Force two-norm initial, final = 0.0908224 9.07316e-07 Force max component initial, final = 0.0875489 2.11632e-07 Final line search alpha, max atom move = 0.5 1.05816e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2606 | 2.2606 | 2.2606 | 0.0 | 95.95 Neigh | 0.027045 | 0.027045 | 0.027045 | 0.0 | 1.15 Comm | 0.018195 | 0.018195 | 0.018195 | 0.0 | 0.77 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.02 Other | | 0.04974 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 591540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591540 -13.449004 -13.449004 7.4088341 -2.9175611 3.0042219 22.139842 -13.449004 0 591600 -13.449243 -13.449243 0.10502977 0.10200619 0.077527999 0.13555511 -13.449243 0 591700 -13.449253 -13.449253 -0.017285962 -0.13667338 -0.13011931 0.21493481 -13.449253 0 591800 -13.449253 -13.449253 0.009146281 0.052621654 0.002069194 -0.027252005 -13.449253 0 591900 -13.449253 -13.449253 -0.017552605 -0.024845131 -0.010336001 -0.017476683 -13.449253 0 592000 -13.449253 -13.449253 -0.0015598161 -0.0013536932 -0.0012071664 -0.0021185885 -13.449253 0 592100 -13.449253 -13.449253 -0.00047730405 0.00074242766 -0.0012771473 -0.00089719255 -13.449253 0 592200 -13.449253 -13.449253 2.3617122e-07 -1.1022425e-06 2.8827474e-06 -1.0719912e-06 -13.449253 0 592265 -13.449253 -13.449253 1.0912358e-06 1.0370362e-06 1.1488833e-06 1.0877878e-06 -13.449253 0 Loop time of 4.7349 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4490037929 -13.449253019 -13.449253019 Force two-norm initial, final = 0.0745375 8.18987e-09 Force max component initial, final = 0.0718945 3.73164e-09 Final line search alpha, max atom move = 0.5 1.86582e-09 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5745 | 4.5745 | 4.5745 | 0.0 | 96.61 Neigh | 0.023848 | 0.023848 | 0.023848 | 0.0 | 0.50 Comm | 0.035078 | 0.035078 | 0.035078 | 0.0 | 0.74 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.02 Other | | 0.1006 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 592265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592265 -13.445841 -13.445841 5.6279603 -2.2417466 2.1938577 16.93177 -13.445841 0 592300 -13.445974 -13.445974 -4.1431518 -3.1704251 -5.7825564 -3.4764739 -13.445974 0 592400 -13.445985 -13.445985 -0.0028698859 0.033283924 -0.042451868 0.00055828678 -13.445985 0 592500 -13.445985 -13.445985 0.00030051199 0.00046439213 -0.0013515903 0.0017887341 -13.445985 0 592600 -13.445985 -13.445985 0.0032564199 0.0051300502 0.0036666401 0.00097256948 -13.445985 0 592636 -13.445985 -13.445985 -7.8680026e-06 -8.6694372e-06 -5.7747742e-06 -9.1597963e-06 -13.445985 0 Loop time of 2.37163 on 1 procs for 371 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4458409256 -13.4459849943 -13.4459849943 Force two-norm initial, final = 0.0569385 8.02987e-08 Force max component initial, final = 0.054997 2.97521e-08 Final line search alpha, max atom move = 0.5 1.48761e-08 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2859 | 2.2859 | 2.2859 | 0.0 | 96.38 Neigh | 0.016343 | 0.016343 | 0.016343 | 0.0 | 0.69 Comm | 0.018114 | 0.018114 | 0.018114 | 0.0 | 0.76 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.02 Other | | 0.05081 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 592636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592636 -13.443742 -13.443742 3.7751429 -1.2670062 1.4945547 11.09788 -13.443742 0 592700 -13.443803 -13.443803 -0.24084593 -0.3120334 0.30319158 -0.71369597 -13.443803 0 592800 -13.443806 -13.443806 -0.038171363 0.13877549 -0.37596421 0.12267463 -13.443806 0 592900 -13.443807 -13.443807 -0.019772919 -0.056506722 0.0074430441 -0.01025508 -13.443807 0 593000 -13.443807 -13.443807 -0.0060033057 0.0030225552 -0.0046511672 -0.016381305 -13.443807 0 593100 -13.443807 -13.443807 0.0042162257 0.011447676 0.0027628467 -0.0015618452 -13.443807 0 593200 -13.443807 -13.443807 0.0059237334 0.0080008049 -0.003107837 0.012878232 -13.443807 0 593300 -13.443807 -13.443807 -0.0023183341 -0.0029418703 -0.0039357163 -7.7415807e-05 -13.443807 0 593342 -13.443807 -13.443807 -6.7203849e-06 -7.4266288e-06 -1.6127209e-05 3.392683e-06 -13.443807 0 Loop time of 4.5827 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4437424203 -13.4438066047 -13.4438066047 Force two-norm initial, final = 0.0372847 1.17915e-06 Force max component initial, final = 0.0360551 2.32281e-07 Final line search alpha, max atom move = 0.5 1.16141e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4397 | 4.4397 | 4.4397 | 0.0 | 96.88 Neigh | 0.0094087 | 0.0094087 | 0.0094087 | 0.0 | 0.21 Comm | 0.033468 | 0.033468 | 0.033468 | 0.0 | 0.73 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.02 Other | | 0.09915 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593342 -13.442708 -13.442708 1.6910245 -0.97900108 0.6581632 5.3939115 -13.442708 0 593400 -13.442723 -13.442723 0.00088476109 0.00061408557 0.010944779 -0.0089045816 -13.442723 0 593500 -13.442724 -13.442724 0.043630813 0.034993687 0.027806688 0.068092063 -13.442724 0 593600 -13.442724 -13.442724 0.0016938506 0.0053097975 0.0014303068 -0.0016585525 -13.442724 0 593700 -13.442724 -13.442724 1.2273373e-05 -0.00063715487 0.00029814694 0.00037582805 -13.442724 0 593800 -13.442724 -13.442724 0.00010898012 0.0001438046 0.00013605545 4.7080303e-05 -13.442724 0 593900 -13.442724 -13.442724 1.384053e-07 1.1538725e-05 -6.9976152e-06 -4.1258941e-06 -13.442724 0 593995 -13.442724 -13.442724 -9.5091883e-09 -5.7069412e-08 2.4335243e-08 4.2066045e-09 -13.442724 0 Loop time of 4.2832 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 = -13.4427079307 -13.4427235988 -13.4427235988 Force two-norm initial, final = 0.0182714 2.3948e-10 Force max component initial, final = 0.0175264 1.8545e-10 Final line search alpha, max atom move = 1 1.8545e-10 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1536 | 4.1536 | 4.1536 | 0.0 | 96.97 Neigh | 0.005033 | 0.005033 | 0.005033 | 0.0 | 0.12 Comm | 0.030939 | 0.030939 | 0.030939 | 0.0 | 0.72 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.02 Other | | 0.09276 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 593995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593995 -13.442731 -13.442731 -0.003218054 -0.00086200732 0.0019846332 -0.010776788 -13.442731 0 594000 -13.442731 -13.442731 0.00015597156 0.00018735458 0.00020365059 7.6909524e-05 -13.442731 0 594014 -13.442731 -13.442731 7.0545686e-05 5.3511936e-05 3.3839709e-05 0.00012428541 -13.442731 0 Loop time of 0.133395 on 1 procs for 19 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4427309272 -13.4427309272 -13.4427309272 Force two-norm initial, final = 3.58147e-05 9.00323e-07 Force max component initial, final = 3.50192e-05 4.03866e-07 Final line search alpha, max atom move = 0.5 2.01933e-07 Iterations, force evaluations = 19 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12948 | 0.12948 | 0.12948 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.74 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.02 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Other | | 0.002885 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594014 -13.443817 -13.443817 -1.7244797 0.96284007 -0.81113467 -5.3251446 -13.443817 0 594100 -13.443832 -13.443832 -0.23379435 -0.21611786 -0.2401872 -0.24507799 -13.443832 0 594200 -13.443832 -13.443832 0.13330063 0.048901744 0.11580127 0.23519887 -13.443832 0 594300 -13.443833 -13.443833 0.12128354 0.108232 0.12538352 0.1302351 -13.443833 0 594400 -13.443833 -13.443833 0.15334599 0.22588223 0.12197213 0.1121836 -13.443833 0 594500 -13.443833 -13.443833 -0.00040779576 -0.00026438396 -0.00033076278 -0.00062824055 -13.443833 0 594600 -13.443833 -13.443833 -9.8901225e-06 -1.3338523e-05 -3.2396518e-05 1.6064674e-05 -13.443833 0 594700 -13.443833 -13.443833 -5.8783269e-06 -1.1809281e-05 -4.3981985e-06 -1.4275009e-06 -13.443833 0 594720 -13.443833 -13.443833 5.9463824e-09 -4.1805916e-09 3.3365151e-08 -1.1345412e-08 -13.443833 0 Loop time of 4.5946 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4438172789 -13.4438330414 -13.4438330414 Force two-norm initial, final = 0.0180985 6.26436e-09 Force max component initial, final = 0.0173041 1.26483e-09 Final line search alpha, max atom move = 0.5 6.32414e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4555 | 4.4555 | 4.4555 | 0.0 | 96.97 Neigh | 0.0059299 | 0.0059299 | 0.0059299 | 0.0 | 0.13 Comm | 0.03331 | 0.03331 | 0.03331 | 0.0 | 0.72 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.02 Other | | 0.09896 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 594720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594720 -13.445975 -13.445975 -3.5003333 1.3071453 -1.2766122 -10.531533 -13.445975 0 594800 -13.446035 -13.446035 -0.15810667 -0.33531027 -0.20198847 0.062978726 -13.446035 0 594900 -13.446037 -13.446037 -0.027354611 -0.030165775 -0.094108839 0.042210781 -13.446037 0 595000 -13.446037 -13.446037 0.00030795846 -0.0019158881 -0.011192872 0.014032635 -13.446037 0 595100 -13.446037 -13.446037 -0.028464593 -0.0091736813 -0.019434117 -0.056785979 -13.446037 0 595200 -13.446037 -13.446037 -0.0010390531 -0.0023785224 -0.0029511924 0.0022125556 -13.446037 0 595300 -13.446037 -13.446037 2.2608343e-05 2.1771955e-05 2.0403625e-05 2.5649448e-05 -13.446037 0 595400 -13.446037 -13.446037 -1.3518825e-06 1.1310946e-06 4.0074284e-06 -9.1941706e-06 -13.446037 0 595426 -13.446037 -13.446037 -1.1513912e-08 1.9920862e-08 -4.7611699e-08 -6.8509006e-09 -13.446037 0 Loop time of 4.63367 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4459751424 -13.4460368858 -13.4460368858 Force two-norm initial, final = 0.0353626 1.27678e-09 Force max component initial, final = 0.0342198 2.51719e-10 Final line search alpha, max atom move = 0.5 1.2586e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4888 | 4.4888 | 4.4888 | 0.0 | 96.87 Neigh | 0.010306 | 0.010306 | 0.010306 | 0.0 | 0.22 Comm | 0.033642 | 0.033642 | 0.033642 | 0.0 | 0.73 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.02 Other | | 0.09992 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 595426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595426 -13.449189 -13.449189 -5.0917803 2.0879683 -1.8629837 -15.500326 -13.449189 0 595500 -13.44932 -13.44932 -0.11549646 -0.14588827 0.20529931 -0.40590041 -13.44932 0 595600 -13.449324 -13.449324 0.23319574 0.13607617 0.20472882 0.35878223 -13.449324 0 595700 -13.449324 -13.449324 -0.081759633 0.054038846 -0.25695392 -0.042363825 -13.449324 0 595800 -13.449325 -13.449325 -0.22907782 -0.43460814 -0.11330874 -0.13931657 -13.449325 0 595900 -13.449325 -13.449325 0.0043475488 -0.0023325387 0.0055562001 0.0098189852 -13.449325 0 596000 -13.449325 -13.449325 0.0086768171 0.029931068 0.011326746 -0.015227363 -13.449325 0 596100 -13.449325 -13.449325 -0.0091493015 -0.0059953171 -0.0085743239 -0.012878263 -13.449325 0 596200 -13.449325 -13.449325 9.6089785e-05 0.00038410769 -0.0010661639 0.0009703256 -13.449325 0 596300 -13.449325 -13.449325 0.00044809577 0.0012427378 -5.3464674e-05 0.00015501422 -13.449325 0 596400 -13.449325 -13.449325 -0.00021504147 0.0003344221 6.7207204e-06 -0.00098626722 -13.449325 0 596500 -13.449325 -13.449325 -4.9973417e-05 0.00034566978 -0.0010487118 0.00055312174 -13.449325 0 596600 -13.449325 -13.449325 2.2602868e-05 1.2390164e-05 3.523018e-05 2.018826e-05 -13.449325 0 596700 -13.449325 -13.449325 -6.9498588e-09 -7.3333386e-09 -1.3740067e-09 -1.2142231e-08 -13.449325 0 596800 -13.449325 -13.449325 1.1827918e-10 7.8644429e-11 1.3319295e-10 1.4300017e-10 -13.449325 0 596803 -13.449325 -13.449325 1.4968222e-10 3.3979769e-10 -7.6237175e-10 8.7162072e-10 -13.449325 0 Loop time of 8.861 on 1 procs for 1377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4491891155 -13.4493254614 -13.4493254614 Force two-norm initial, final = 0.0521028 3.93545e-12 Force max component initial, final = 0.0503578 2.83178e-12 Final line search alpha, max atom move = 1 2.83178e-12 Iterations, force evaluations = 1377 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5959 | 8.5959 | 8.5959 | 0.0 | 97.01 Neigh | 0.010922 | 0.010922 | 0.010922 | 0.0 | 0.12 Comm | 0.063265 | 0.063265 | 0.063265 | 0.0 | 0.71 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.02 Other | | 0.1892 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596803 -13.453443 -13.453443 -6.6159164 2.6632664 -2.6055585 -19.905457 -13.453443 0 596900 -13.453675 -13.453675 0.073395735 -0.10472619 0.071826838 0.25308656 -13.453675 0 597000 -13.453675 -13.453675 -0.052542782 -0.044434441 -0.069715569 -0.043478335 -13.453675 0 597100 -13.453675 -13.453675 0.0061792257 -0.0065137404 0.03553217 -0.010480752 -13.453675 0 597200 -13.453675 -13.453675 0.0013583373 0.0011857445 0.0013654433 0.0015238242 -13.453675 0 597300 -13.453675 -13.453675 0.0005680503 0.00032901424 0.00065025912 0.00072487754 -13.453675 0 597400 -13.453675 -13.453675 2.5092376e-05 0.00014073222 0.00017394121 -0.0002393963 -13.453675 0 597500 -13.453675 -13.453675 -2.8729709e-05 -2.0215145e-05 -3.758368e-05 -2.8390301e-05 -13.453675 0 597517 -13.453675 -13.453675 -3.0681919e-07 6.6158283e-07 -1.5786277e-06 -3.4126844e-09 -13.453675 0 Loop time of 4.68063 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4534433725 -13.4536753604 -13.4536753604 Force two-norm initial, final = 0.0670049 2.67082e-08 Force max component initial, final = 0.064656 8.2255e-09 Final line search alpha, max atom move = 0.5 4.11275e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5226 | 4.5226 | 4.5226 | 0.0 | 96.62 Neigh | 0.023027 | 0.023027 | 0.023027 | 0.0 | 0.49 Comm | 0.034451 | 0.034451 | 0.034451 | 0.0 | 0.74 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.02 Other | | 0.09958 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 25 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 : 597517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597517 -13.458676 -13.458676 -7.9685794 3.1709595 -3.2077906 -23.868907 -13.458676 0 597600 -13.459004 -13.459004 -0.15272441 0.22040081 -0.14347878 -0.53509525 -13.459004 0 597700 -13.459015 -13.459015 -0.10019732 0.14418076 -0.56853424 0.1237615 -13.459015 0 597800 -13.459016 -13.459016 0.0090229353 -0.077403001 0.18275408 -0.07828227 -13.459016 0 597900 -13.459017 -13.459017 -0.0073824838 0.0050349321 -0.056162064 0.028979681 -13.459017 0 598000 -13.459017 -13.459017 -0.00062082849 -0.0026299661 -0.002325621 0.0030931016 -13.459017 0 598100 -13.459017 -13.459017 -0.0012168956 -0.00087256084 -0.0015165421 -0.0012615838 -13.459017 0 598200 -13.459017 -13.459017 5.3759082e-05 0.0005083351 0.00036173828 -0.00070879614 -13.459017 0 598259 -13.459017 -13.459017 4.993693e-06 6.7452152e-06 1.55261e-05 -7.290236e-06 -13.459017 0 Loop time of 5.00583 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4586763476 -13.4590166573 -13.4590166573 Force two-norm initial, final = 0.0803719 8.59474e-08 Force max component initial, final = 0.0775093 5.04039e-08 Final line search alpha, max atom move = 0.5 2.52019e-08 Iterations, force evaluations = 742 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8273 | 4.8273 | 4.8273 | 0.0 | 96.43 Neigh | 0.0325 | 0.0325 | 0.0325 | 0.0 | 0.65 Comm | 0.037496 | 0.037496 | 0.037496 | 0.0 | 0.75 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.02 Other | | 0.1076 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 598259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598259 -13.464733 -13.464733 -9.022802 3.6507142 -3.817161 -26.901959 -13.464733 0 598300 -13.465146 -13.465146 -0.58859341 0.75024014 1.3657347 -3.8817551 -13.465146 0 598400 -13.465175 -13.465175 0.067638434 0.14261281 0.082253123 -0.021950635 -13.465175 0 598500 -13.465175 -13.465175 0.008237943 0.033605898 -0.015060493 0.0061684237 -13.465175 0 598600 -13.465175 -13.465175 0.0094283971 0.020710727 -0.011810663 0.019385127 -13.465175 0 598700 -13.465175 -13.465175 -0.00081376232 8.4667321e-05 0.00024712238 -0.0027730767 -13.465175 0 598800 -13.465175 -13.465175 -9.5956439e-05 -8.6691541e-05 -0.00016914856 -3.2029217e-05 -13.465175 0 598900 -13.465175 -13.465175 4.8118254e-07 -8.2718742e-07 -4.1198061e-07 2.6827157e-06 -13.465175 0 598965 -13.465175 -13.465175 -2.7990072e-11 -1.3220439e-10 -2.7483528e-11 7.5717697e-11 -13.465175 0 Loop time of 4.62912 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4647334782 -13.4651753308 -13.4651753308 Force two-norm initial, final = 0.0907056 6.79623e-11 Force max component initial, final = 0.087331 1.3187e-11 Final line search alpha, max atom move = 0.5 6.59349e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4662 | 4.4662 | 4.4662 | 0.0 | 96.48 Neigh | 0.028225 | 0.028225 | 0.028225 | 0.0 | 0.61 Comm | 0.034955 | 0.034955 | 0.034955 | 0.0 | 0.76 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.02 Other | | 0.09879 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598965 -13.471308 -13.471308 -9.5756876 4.0073386 -4.3118801 -28.422521 -13.471308 0 599000 -13.471768 -13.471768 1.1113198 2.3322851 -2.037093 3.0387674 -13.471768 0 599100 -13.471811 -13.471811 -0.1072096 -0.28899188 -0.13159348 0.098956567 -13.471811 0 599200 -13.471811 -13.471811 -0.034169069 -0.11042949 -0.026046956 0.033969243 -13.471811 0 599300 -13.471811 -13.471811 -0.0094305024 -0.0188589 0.0091047926 -0.0185374 -13.471811 0 599400 -13.471811 -13.471811 -0.0040432846 -0.0016426031 -0.0065742884 -0.0039129624 -13.471811 0 599500 -13.471811 -13.471811 -0.0010255319 -0.0017225983 0.00064268762 -0.0019966849 -13.471811 0 599600 -13.471811 -13.471811 5.7914002e-05 0.00015428584 -0.00014543976 0.00016489593 -13.471811 0 599671 -13.471811 -13.471811 -1.8944327e-08 4.5239522e-08 -4.1102429e-08 -6.0970075e-08 -13.471811 0 Loop time of 4.45233 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4713079143 -13.4718111191 -13.4718111191 Force two-norm initial, final = 0.0960281 2.22129e-08 Force max component initial, final = 0.0922346 4.09733e-09 Final line search alpha, max atom move = 0.5 2.04867e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2952 | 4.2952 | 4.2952 | 0.0 | 96.47 Neigh | 0.02728 | 0.02728 | 0.02728 | 0.0 | 0.61 Comm | 0.033755 | 0.033755 | 0.033755 | 0.0 | 0.76 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.02 Other | | 0.09519 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599671 -13.477853 -13.477853 -9.5640013 4.0659166 -4.7003692 -28.057551 -13.477853 0 599700 -13.478301 -13.478301 -0.7455164 0.23677603 -1.7071345 -0.76619077 -13.478301 0 599800 -13.478337 -13.478337 0.044549491 0.11406994 -0.10233889 0.12191742 -13.478337 0 599900 -13.478338 -13.478338 -0.075124076 -0.09137374 -0.13637038 0.0023718912 -13.478338 0 600000 -13.478338 -13.478338 -0.029729854 -0.023479795 -0.088243337 0.022533569 -13.478338 0 600100 -13.478339 -13.478339 0.02878855 0.031870285 0.013672029 0.040823334 -13.478339 0 600200 -13.478339 -13.478339 0.0032257544 -0.0040331481 0.01716695 -0.0034565393 -13.478339 0 600300 -13.478339 -13.478339 0.00013154343 -0.00043869586 0.00021357767 0.00061974848 -13.478339 0 600377 -13.478339 -13.478339 2.8732771e-08 -7.4854373e-08 2.1128213e-07 -5.022944e-08 -13.478339 0 Loop time of 4.59451 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4778534629 -13.4783385807 -13.4783385807 Force two-norm initial, final = 0.0950084 1.48278e-07 Force max component initial, final = 0.0910169 3.00286e-08 Final line search alpha, max atom move = 0.5 1.50143e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4284 | 4.4284 | 4.4284 | 0.0 | 96.38 Neigh | 0.032005 | 0.032005 | 0.032005 | 0.0 | 0.70 Comm | 0.034848 | 0.034848 | 0.034848 | 0.0 | 0.76 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.02 Other | | 0.09834 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 600377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600377 -13.483482 -13.483482 -7.8330011 4.2836509 -4.6318062 -23.150848 -13.483482 0 600400 -13.483784 -13.483784 1.1108122 0.55216513 -0.55801748 3.3382889 -13.483784 0 600500 -13.483822 -13.483822 -0.66346256 -0.49810286 -1.4709836 -0.021301251 -13.483822 0 600600 -13.483823 -13.483823 0.0079513136 -0.01061404 0.012868381 0.0215996 -13.483823 0 600700 -13.483823 -13.483823 0.015883591 -0.0056677492 0.021877655 0.031440867 -13.483823 0 600800 -13.483823 -13.483823 -0.00068965477 -0.0012404346 -0.00019371079 -0.00063481891 -13.483823 0 600900 -13.483823 -13.483823 -0.00095776609 -0.0005834696 -0.0013393305 -0.00095049815 -13.483823 0 601000 -13.483823 -13.483823 -2.2511177e-05 -1.8029559e-05 -1.0778913e-05 -3.8725058e-05 -13.483823 0 601083 -13.483823 -13.483823 3.4289713e-10 4.4936688e-10 -7.7024143e-10 1.3495659e-09 -13.483823 0 Loop time of 4.54474 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4834821318 -13.4838229199 -13.4838229199 Force two-norm initial, final = 0.0793475 5.88646e-10 Force max component initial, final = 0.0750733 1.41614e-10 Final line search alpha, max atom move = 0.5 7.0807e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3852 | 4.3852 | 4.3852 | 0.0 | 96.49 Neigh | 0.027115 | 0.027115 | 0.027115 | 0.0 | 0.60 Comm | 0.034371 | 0.034371 | 0.034371 | 0.0 | 0.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.02 Other | | 0.09715 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 32 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 : 601083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601083 -13.486978 -13.486978 -4.803533 4.0858504 -4.1589473 -14.337502 -13.486978 0 601100 -13.487085 -13.487085 1.4395091 -0.076676471 6.3906328 -1.995429 -13.487085 0 601200 -13.487106 -13.487106 0.09335345 0.20665897 0.10064853 -0.027247154 -13.487106 0 601300 -13.487106 -13.487106 0.024831611 0.055921848 0.026875582 -0.008302597 -13.487106 0 601400 -13.487106 -13.487106 0.034276107 0.028407873 -0.014267279 0.088687725 -13.487106 0 601500 -13.487106 -13.487106 0.0021219093 0.0096558994 0.0036589781 -0.0069491495 -13.487106 0 601600 -13.487106 -13.487106 0.0001199855 0.00031460558 0.00050265973 -0.00045730881 -13.487106 0 601700 -13.487106 -13.487106 0.000141629 0.00032464171 0.00033180146 -0.00023155617 -13.487106 0 601789 -13.487106 -13.487106 -1.2160434e-08 -4.4093546e-07 9.3207918e-07 -5.2762503e-07 -13.487106 0 Loop time of 4.48587 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4869784877 -13.4871058202 -13.4871058202 Force two-norm initial, final = 0.0510829 1.42809e-07 Force max component initial, final = 0.0464804 3.52031e-08 Final line search alpha, max atom move = 0.5 1.76016e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3368 | 4.3368 | 4.3368 | 0.0 | 96.68 Neigh | 0.017942 | 0.017942 | 0.017942 | 0.0 | 0.40 Comm | 0.033631 | 0.033631 | 0.033631 | 0.0 | 0.75 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.02 Other | | 0.09664 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 17 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 : 601789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601789 -13.48718 -13.48718 -0.11073698 3.5167115 -3.2510557 -0.59786681 -13.48718 0 601800 -13.487181 -13.487181 0.068463739 0.18542919 -0.042240926 0.062202954 -13.487181 0 601900 -13.487181 -13.487181 -0.01526139 0.023409166 -0.027515373 -0.041677962 -13.487181 0 602000 -13.487181 -13.487181 0.0025515532 0.0016099362 0.0035254726 0.0025192507 -13.487181 0 602100 -13.487181 -13.487181 -0.00021251406 -0.00015286068 -0.00078768729 0.0003030058 -13.487181 0 602200 -13.487181 -13.487181 -0.00014938747 -0.00012194825 -6.9060968e-05 -0.00025715319 -13.487181 0 602300 -13.487181 -13.487181 1.2715075e-06 -1.1116125e-06 -1.8628448e-06 6.7889797e-06 -13.487181 0 602328 -13.487181 -13.487181 -2.7151153e-07 -5.0846196e-06 -4.4797006e-06 8.7497856e-06 -13.487181 0 Loop time of 3.41498 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4871801539 -13.4871812513 -13.4871812513 Force two-norm initial, final = 0.0156489 3.60182e-08 Force max component initial, final = 0.0113989 2.83612e-08 Final line search alpha, max atom move = 1 2.83612e-08 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3168 | 3.3168 | 3.3168 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024221 | 0.024221 | 0.024221 | 0.0 | 0.71 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.02 Other | | 0.07327 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602328 -13.483608 -13.483608 5.4230873 2.588683 -1.7561885 15.436767 -13.483608 0 602400 -13.48374 -13.48374 -0.20472599 -0.25005667 -0.13182929 -0.23229203 -13.48374 0 602500 -13.483743 -13.483743 -0.042094664 -0.18051154 0.076039548 -0.021812001 -13.483743 0 602600 -13.483743 -13.483743 -0.068491623 -0.097864986 -0.021788958 -0.085820924 -13.483743 0 602700 -13.483744 -13.483744 0.0076524856 0.026949531 -0.020852149 0.016860075 -13.483744 0 602800 -13.483744 -13.483744 -0.016466311 -0.018019092 -0.078188648 0.046808808 -13.483744 0 602900 -13.483744 -13.483744 0.002734844 -0.00012156926 0.0020756941 0.0062504071 -13.483744 0 603000 -13.483744 -13.483744 0.0020907504 0.0021759242 0.0028369685 0.0012593586 -13.483744 0 603100 -13.483744 -13.483744 -0.00041384614 -0.00026479542 -0.00055937471 -0.00041736828 -13.483744 0 603200 -13.483744 -13.483744 -3.9029168e-07 -6.9618671e-06 4.0700853e-06 1.7209068e-06 -13.483744 0 603300 -13.483744 -13.483744 1.6709186e-07 2.3959176e-07 9.7093198e-08 1.6459061e-07 -13.483744 0 603400 -13.483744 -13.483744 -2.7434082e-10 -5.8124013e-11 -9.214013e-10 1.5650286e-10 -13.483744 0 603431 -13.483744 -13.483744 -7.4266942e-11 -1.5079795e-10 6.7570064e-11 -1.3957294e-10 -13.483744 0 Loop time of 7.20055 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4836078124 -13.4837439928 -13.4837439928 Force two-norm initial, final = 0.0521197 2.56879e-12 Force max component initial, final = 0.0500356 6.31981e-13 Final line search alpha, max atom move = 0.5 3.15991e-13 Iterations, force evaluations = 1103 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9824 | 6.9824 | 6.9824 | 0.0 | 96.97 Neigh | 0.011846 | 0.011846 | 0.011846 | 0.0 | 0.16 Comm | 0.051494 | 0.051494 | 0.051494 | 0.0 | 0.72 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.02 Other | | 0.1534 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 603431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603431 -13.476949 -13.476949 10.416511 1.5205923 -0.25435553 29.983297 -13.476949 0 603500 -13.477426 -13.477426 -2.1398877 -1.9646278 -3.4419343 -1.0131011 -13.477426 0 603600 -13.477432 -13.477432 0.011263364 -0.034620022 0.05741389 0.010996223 -13.477432 0 603700 -13.477433 -13.477433 -0.0091563662 0.019735052 -0.037414407 -0.009789744 -13.477433 0 603800 -13.477433 -13.477433 -0.024352473 -0.029569763 -0.049625097 0.0061374415 -13.477433 0 603900 -13.477433 -13.477433 0.0021162971 0.0029476056 0.0025192411 0.00088204463 -13.477433 0 604000 -13.477433 -13.477433 -3.4328482e-05 9.8478014e-06 -6.8195553e-05 -4.4637693e-05 -13.477433 0 604100 -13.477433 -13.477433 4.3153216e-05 6.2196421e-05 -3.6677442e-05 0.00010394067 -13.477433 0 604168 -13.477433 -13.477433 -9.5520714e-10 -6.2988213e-09 6.8085795e-09 -3.3753796e-09 -13.477433 0 Loop time of 4.72554 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.47694917 -13.4774326665 -13.4774326665 Force two-norm initial, final = 0.0994181 4.63404e-10 Force max component initial, final = 0.0972029 9.66525e-11 Final line search alpha, max atom move = 0.5 4.83263e-11 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5649 | 4.5649 | 4.5649 | 0.0 | 96.60 Neigh | 0.021593 | 0.021593 | 0.021593 | 0.0 | 0.46 Comm | 0.035489 | 0.035489 | 0.035489 | 0.0 | 0.75 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.02 Other | | 0.1025 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 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 : 604168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604168 -13.46858 -13.46858 13.644255 0.10045379 0.89993744 39.932373 -13.46858 0 604200 -13.469331 -13.469331 0.11494578 -0.42379962 -3.1580971 3.926734 -13.469331 0 604300 -13.469393 -13.469393 -0.018041296 0.22668364 0.048576171 -0.3293837 -13.469393 0 604400 -13.469395 -13.469395 -0.046701919 -0.037319509 -0.035925432 -0.066860815 -13.469395 0 604500 -13.469395 -13.469395 -0.049993245 -0.049426401 -0.072499297 -0.028054036 -13.469395 0 604600 -13.469395 -13.469395 -0.018375212 -0.0098471162 -0.027561929 -0.01771659 -13.469395 0 604700 -13.469395 -13.469395 -0.0013351485 -0.0021234495 0.0016237885 -0.0035057843 -13.469395 0 604800 -13.469395 -13.469395 -6.2365873e-05 0.00011019982 -8.2702206e-05 -0.00021459524 -13.469395 0 604900 -13.469395 -13.469395 -0.0002187562 7.9381409e-05 -0.00031558358 -0.00042006643 -13.469395 0 605000 -13.469395 -13.469395 2.67686e-05 -0.00011029079 3.6963466e-05 0.00015363312 -13.469395 0 605100 -13.469395 -13.469395 -1.1754726e-08 2.3053041e-07 -2.5060984e-08 -2.407336e-07 -13.469395 0 605200 -13.469395 -13.469395 6.5975682e-09 -1.0720034e-08 2.4698121e-08 5.8146182e-09 -13.469395 0 605229 -13.469395 -13.469395 -2.9433386e-11 -5.2988314e-10 -2.3859326e-10 6.8017624e-10 -13.469395 0 Loop time of 6.90544 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4685795996 -13.4693949458 -13.4693949458 Force two-norm initial, final = 0.132248 9.14219e-12 Force max component initial, final = 0.129499 2.20561e-12 Final line search alpha, max atom move = 0.5 1.10281e-12 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6749 | 6.6749 | 6.6749 | 0.0 | 96.66 Neigh | 0.029371 | 0.029371 | 0.029371 | 0.0 | 0.43 Comm | 0.051705 | 0.051705 | 0.051705 | 0.0 | 0.75 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.02 Other | | 0.1481 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 605229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605229 -13.459797 -13.459797 14.634393 -1.5981534 1.5422019 43.95913 -13.459797 0 605300 -13.460734 -13.460734 -0.52528153 -2.5009401 1.8584873 -0.93339179 -13.460734 0 605400 -13.460758 -13.460758 0.072279407 0.1369488 -0.15159846 0.23148788 -13.460758 0 605500 -13.460764 -13.460764 -0.091300339 -0.092635763 -0.19571651 0.014451256 -13.460764 0 605600 -13.460764 -13.460764 -0.00058243667 0.0057497453 -0.0096868834 0.0021898281 -13.460764 0 605700 -13.460764 -13.460764 -0.0058224636 -0.007604986 -0.0028314811 -0.0070309239 -13.460764 0 605800 -13.460764 -13.460764 -0.0058086496 -0.0083890628 -0.0051517554 -0.0038851306 -13.460764 0 605900 -13.460764 -13.460764 0.0017035813 0.00045063209 0.0061269527 -0.0014668408 -13.460764 0 606000 -13.460764 -13.460764 0.0041586934 0.0027392583 0.0057588821 0.00397794 -13.460764 0 606100 -13.460764 -13.460764 0.00010481208 0.00011173018 7.3402071e-05 0.000129304 -13.460764 0 606200 -13.460764 -13.460764 1.7086791e-07 1.9199569e-07 -4.5471699e-08 3.6607975e-07 -13.460764 0 606300 -13.460764 -13.460764 -1.2901029e-08 -3.9369751e-08 -8.1220071e-09 8.7886716e-09 -13.460764 0 606400 -13.460764 -13.460764 2.0107057e-08 1.1180677e-08 -1.62793e-08 6.5419794e-08 -13.460764 0 606432 -13.460764 -13.460764 5.9410216e-08 8.4516433e-08 2.4915141e-08 6.8799072e-08 -13.460764 0 Loop time of 7.79145 on 1 procs for 1203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4597968392 -13.4607637688 -13.4607637688 Force two-norm initial, final = 0.145756 3.63137e-10 Force max component initial, final = 0.14262 2.7437e-10 Final line search alpha, max atom move = 1 2.7437e-10 Iterations, force evaluations = 1203 2403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5343 | 7.5343 | 7.5343 | 0.0 | 96.70 Neigh | 0.029849 | 0.029849 | 0.029849 | 0.0 | 0.38 Comm | 0.057795 | 0.057795 | 0.057795 | 0.0 | 0.74 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.02 Other | | 0.1679 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 606432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606432 -13.451414 -13.451414 14.661816 -2.18841 1.8630552 44.310803 -13.451414 0 606500 -13.452344 -13.452344 0.38633214 0.58242219 0.14126619 0.43530803 -13.452344 0 606600 -13.452358 -13.452358 -0.16386046 -0.38735984 -0.11244162 0.008220068 -13.452358 0 606700 -13.45236 -13.45236 -0.23720259 -0.228602 -0.075894078 -0.40711169 -13.45236 0 606800 -13.452363 -13.452363 -0.0716586 -0.42482439 0.12950861 0.080339972 -13.452363 0 606900 -13.452364 -13.452364 -0.061940422 -0.094636349 -0.06892399 -0.022260927 -13.452364 0 607000 -13.452364 -13.452364 0.00069324931 0.088188315 0.0066388306 -0.092747398 -13.452364 0 607100 -13.452364 -13.452364 -0.027994292 -0.068417566 -0.029536789 0.01397148 -13.452364 0 607200 -13.452364 -13.452364 -0.00011705633 -7.5061431e-05 1.956507e-05 -0.00029567262 -13.452364 0 607300 -13.452364 -13.452364 -0.00015354517 0.00017750615 -0.00053189576 -0.00010624592 -13.452364 0 607367 -13.452364 -13.452364 2.5869076e-05 7.0734395e-05 0.00024389315 -0.00023702031 -13.452364 0 Loop time of 6.08104 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4514138747 -13.4523641917 -13.4523641917 Force two-norm initial, final = 0.146982 1.16705e-06 Force max component initial, final = 0.14383 7.92006e-07 Final line search alpha, max atom move = 1 7.92006e-07 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8741 | 5.8741 | 5.8741 | 0.0 | 96.60 Neigh | 0.030396 | 0.030396 | 0.030396 | 0.0 | 0.50 Comm | 0.04538 | 0.04538 | 0.04538 | 0.0 | 0.75 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.02 Other | | 0.13 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 607367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607367 -13.449158 -13.449158 5.1671004 1.1936657 -1.3521251 15.659761 -13.449158 0 607400 -13.449272 -13.449272 1.2005971 -0.3749039 2.5992817 1.3774135 -13.449272 0 607500 -13.449284 -13.449284 0.086190577 0.0023442845 0.12320761 0.13301983 -13.449284 0 607600 -13.449284 -13.449284 0.077420471 0.016354428 0.092070023 0.12383696 -13.449284 0 607700 -13.449284 -13.449284 0.028918613 0.030496921 0.013665072 0.042593845 -13.449284 0 607800 -13.449284 -13.449284 0.0011608813 0.0040133738 -0.0014036564 0.00087292653 -13.449284 0 607900 -13.449284 -13.449284 9.3194325e-05 0.00019694168 9.040475e-05 -7.7634576e-06 -13.449284 0 608000 -13.449284 -13.449284 4.9360942e-05 5.3610182e-05 5.2674356e-05 4.1798287e-05 -13.449284 0 608073 -13.449284 -13.449284 -1.4252324e-07 -3.4486447e-07 -1.6444838e-07 8.1743121e-08 -13.449284 0 Loop time of 4.4989 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4491581565 -13.4492843072 -13.4492843072 Force two-norm initial, final = 0.0521601 1.44433e-08 Force max component initial, final = 0.0508558 3.63484e-09 Final line search alpha, max atom move = 0.5 1.81742e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3523 | 4.3523 | 4.3523 | 0.0 | 96.74 Neigh | 0.015193 | 0.015193 | 0.015193 | 0.0 | 0.34 Comm | 0.03355 | 0.03355 | 0.03355 | 0.0 | 0.75 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.02 Other | | 0.09689 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 608073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608073 -13.440717 -13.440717 13.78616 -2.0829313 1.4163781 42.025034 -13.440717 0 608100 -13.441489 -13.441489 0.65719028 1.7298129 -1.3133832 1.5551411 -13.441489 0 608200 -13.441558 -13.441558 0.70394581 0.48014118 0.41471452 1.2169817 -13.441558 0 608300 -13.44156 -13.44156 0.022644046 0.036899096 0.051199133 -0.020166091 -13.44156 0 608400 -13.44156 -13.44156 -0.0136731 -0.015201506 -0.027550163 0.0017323681 -13.44156 0 608500 -13.44156 -13.44156 0.0042340848 0.03660514 0.0069829271 -0.030885813 -13.44156 0 608600 -13.44156 -13.44156 -0.0048784025 -0.0048497647 -0.0041212354 -0.0056642076 -13.44156 0 608700 -13.44156 -13.44156 9.4497786e-06 -1.63266e-05 8.3295985e-06 3.6346337e-05 -13.44156 0 608800 -13.44156 -13.44156 2.5462987e-05 1.7382243e-05 4.3246867e-05 1.5759851e-05 -13.44156 0 608803 -13.44156 -13.44156 1.1043917e-07 1.1284645e-07 -5.1494567e-07 7.3341672e-07 -13.44156 0 Loop time of 4.77803 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4407167174 -13.4415599527 -13.4415599527 Force two-norm initial, final = 0.13936 1.19894e-08 Force max component initial, final = 0.136504 2.3822e-09 Final line search alpha, max atom move = 0.5 1.1911e-09 Iterations, force evaluations = 730 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6152 | 4.6152 | 4.6152 | 0.0 | 96.59 Neigh | 0.023536 | 0.023536 | 0.023536 | 0.0 | 0.49 Comm | 0.036004 | 0.036004 | 0.036004 | 0.0 | 0.75 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.02 Other | | 0.1024 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 608803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608803 -13.434203 -13.434203 11.833467 -2.5613686 1.2915028 36.770268 -13.434203 0 608900 -13.43485 -13.43485 -0.22177094 -0.15543098 -0.38041023 -0.1294716 -13.43485 0 609000 -13.434853 -13.434853 -0.057716485 -0.13690267 0.091217855 -0.12746464 -13.434853 0 609100 -13.434853 -13.434853 -0.00090988872 -0.0052751022 0.0011461891 0.0013992469 -13.434853 0 609175 -13.434853 -13.434853 -0.00098602398 -0.0036141135 -0.00050822543 0.001164267 -13.434853 0 Loop time of 2.46776 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4342028584 -13.4348532615 -13.4348532615 Force two-norm initial, final = 0.122101 1.24916e-05 Force max component initial, final = 0.119494 1.17508e-05 Final line search alpha, max atom move = 1 1.17508e-05 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3626 | 2.3626 | 2.3626 | 0.0 | 95.74 Neigh | 0.032132 | 0.032132 | 0.032132 | 0.0 | 1.30 Comm | 0.019694 | 0.019694 | 0.019694 | 0.0 | 0.80 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.02 Other | | 0.05282 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 609175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609175 -13.42876 -13.42876 9.9502787 -2.6099424 1.3514868 31.109292 -13.42876 0 609200 -13.429179 -13.429179 0.15471852 3.2620525 0.062772504 -2.8606694 -13.429179 0 609300 -13.429226 -13.429226 0.13721289 0.34166112 0.033325569 0.036651974 -13.429226 0 609400 -13.429229 -13.429229 -0.049272812 -0.047521456 0.049544684 -0.14984167 -13.429229 0 609500 -13.429229 -13.429229 -0.0052764668 -0.0073287951 0.0012511685 -0.0097517739 -13.429229 0 609566 -13.429229 -13.429229 -0.0026909672 -0.0031210407 0.00011952245 -0.0050713834 -13.429229 0 Loop time of 2.50085 on 1 procs for 391 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4287600734 -13.4292287029 -13.4292287029 Force two-norm initial, final = 0.103446 1.96448e-05 Force max component initial, final = 0.101141 1.64878e-05 Final line search alpha, max atom move = 1 1.64878e-05 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3959 | 2.3959 | 2.3959 | 0.0 | 95.80 Neigh | 0.031359 | 0.031359 | 0.031359 | 0.0 | 1.25 Comm | 0.019756 | 0.019756 | 0.019756 | 0.0 | 0.79 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.02 Other | | 0.05332 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 609566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609566 -13.424376 -13.424376 7.9439783 -2.190607 0.84609735 25.176445 -13.424376 0 609600 -13.424661 -13.424661 -1.6790291 0.66851683 -0.89616069 -4.8094435 -13.424661 0 609700 -13.424686 -13.424686 0.043928185 0.35396694 -0.1369705 -0.085211887 -13.424686 0 609800 -13.424687 -13.424687 0.0019011458 0.058731108 -0.033108437 -0.019919233 -13.424687 0 609900 -13.424687 -13.424687 0.022199385 -0.049737064 0.10609444 0.01024078 -13.424687 0 610000 -13.424687 -13.424687 0.0013681977 -1.6707594e-05 0.001586783 0.0025345177 -13.424687 0 610100 -13.424687 -13.424687 0.0001691346 0.001317108 -0.00089829838 8.8594157e-05 -13.424687 0 610200 -13.424687 -13.424687 -2.7180387e-05 -3.7934214e-05 3.4999626e-05 -7.8606574e-05 -13.424687 0 610287 -13.424687 -13.424687 -6.2573029e-09 9.677625e-07 -4.150614e-07 -5.7147301e-07 -13.424687 0 Loop time of 4.63299 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4243763037 -13.4246870404 -13.4246870404 Force two-norm initial, final = 0.0837176 6.77588e-09 Force max component initial, final = 0.0818836 3.14862e-09 Final line search alpha, max atom move = 0.5 1.57431e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4776 | 4.4776 | 4.4776 | 0.0 | 96.65 Neigh | 0.02156 | 0.02156 | 0.02156 | 0.0 | 0.47 Comm | 0.034193 | 0.034193 | 0.034193 | 0.0 | 0.74 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.02 Other | | 0.09869 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 610287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610287 -13.421019 -13.421019 5.9857945 -1.9399733 0.69448423 19.202873 -13.421019 0 610300 -13.421167 -13.421167 1.3124181 -0.74660749 2.3734212 2.3104406 -13.421167 0 610400 -13.421202 -13.421202 0.037977547 0.72968308 -0.14339563 -0.47235481 -13.421202 0 610500 -13.421204 -13.421204 -0.036105568 0.037092984 -0.18511808 0.039708393 -13.421204 0 610600 -13.421204 -13.421204 0.022069285 0.053573949 0.010730277 0.0019036298 -13.421204 0 610700 -13.421204 -13.421204 -0.015357604 -0.0061479404 -0.015605921 -0.02431895 -13.421204 0 610800 -13.421204 -13.421204 -0.0017921247 -0.0027922758 -0.0035040295 0.00091993118 -13.421204 0 610900 -13.421204 -13.421204 0.00031538622 -0.0029588095 -0.00061698172 0.0045219499 -13.421204 0 610996 -13.421204 -13.421204 1.6553867e-06 -6.2561925e-05 -9.0971812e-05 0.0001584999 -13.421204 0 Loop time of 4.53221 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4210194768 -13.4212040755 -13.4212040755 Force two-norm initial, final = 0.0639552 7.48984e-07 Force max component initial, final = 0.0624747 5.15664e-07 Final line search alpha, max atom move = 0.5 2.57832e-07 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3815 | 4.3815 | 4.3815 | 0.0 | 96.67 Neigh | 0.018028 | 0.018028 | 0.018028 | 0.0 | 0.40 Comm | 0.033908 | 0.033908 | 0.033908 | 0.0 | 0.75 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.02 Other | | 0.09791 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610996 -13.41865 -13.41865 4.305536 -1.3641085 0.5475379 13.733179 -13.41865 0 611000 -13.418661 -13.418661 -5.424857 -9.5190165 -10.123854 3.3682993 -13.418661 0 611100 -13.418742 -13.418742 -0.19533779 -0.54303417 -0.0062708301 -0.036708364 -13.418742 0 611200 -13.418743 -13.418743 0.027015603 0.091270329 -0.097081307 0.086857786 -13.418743 0 611300 -13.418744 -13.418744 0.053912649 0.13047104 0.068084008 -0.036817102 -13.418744 0 611400 -13.418744 -13.418744 -0.013623927 -0.023785005 -0.0073849439 -0.0097018334 -13.418744 0 611500 -13.418744 -13.418744 -0.017986478 -0.029664716 -0.013079603 -0.011215114 -13.418744 0 611600 -13.418744 -13.418744 -0.017494092 -0.010809476 -0.025475837 -0.016196961 -13.418744 0 611700 -13.418744 -13.418744 -0.00040777118 -0.056067408 0.088853051 -0.034008956 -13.418744 0 611800 -13.418744 -13.418744 0.00025683708 6.5155906e-05 -0.00021368943 0.00091904477 -13.418744 0 611883 -13.418744 -13.418744 -0.001254461 -0.00086641978 -0.0019217084 -0.00097525495 -13.418744 0 Loop time of 5.7936 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4186500724 -13.4187438241 -13.4187438241 Force two-norm initial, final = 0.045716 7.79441e-06 Force max component initial, final = 0.0446904 6.2546e-06 Final line search alpha, max atom move = 1 6.2546e-06 Iterations, force evaluations = 887 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6145 | 5.6145 | 5.6145 | 0.0 | 96.91 Neigh | 0.010337 | 0.010337 | 0.010337 | 0.0 | 0.18 Comm | 0.042371 | 0.042371 | 0.042371 | 0.0 | 0.73 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.02 Other | | 0.1252 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 611883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611883 -13.417257 -13.417257 2.5431167 -0.7087272 0.26335807 8.0747193 -13.417257 0 611900 -13.417285 -13.417285 0.06285973 -0.48141195 0.049967502 0.62002364 -13.417285 0 612000 -13.41729 -13.41729 0.0068765809 -0.0055733823 0.016241604 0.0099615211 -13.41729 0 612100 -13.41729 -13.41729 -0.0065803256 -5.6001201e-05 -0.0015796939 -0.018105282 -13.41729 0 612200 -13.41729 -13.41729 0.0006722847 0.0026067468 -0.0016516052 0.0010617125 -13.41729 0 612300 -13.41729 -13.41729 -0.00018310047 0.00096616011 -0.0020669896 0.0005515281 -13.41729 0 612400 -13.41729 -13.41729 1.5570851e-05 2.2203821e-05 4.9871863e-05 -2.5363131e-05 -13.41729 0 612500 -13.41729 -13.41729 -1.2753044e-06 -1.1434846e-06 -1.5100006e-06 -1.1724281e-06 -13.41729 0 612589 -13.41729 -13.41729 -4.7162449e-10 -2.4112656e-10 -1.9235946e-09 7.498477e-10 -13.41729 0 Loop time of 4.52185 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4172570316 -13.4172901839 -13.4172901839 Force two-norm initial, final = 0.0268497 2.54931e-10 Force max component initial, final = 0.0262813 5.88835e-11 Final line search alpha, max atom move = 0.5 2.94417e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3851 | 4.3851 | 4.3851 | 0.0 | 96.98 Neigh | 0.0048962 | 0.0048962 | 0.0048962 | 0.0 | 0.11 Comm | 0.033013 | 0.033013 | 0.033013 | 0.0 | 0.73 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.02 Other | | 0.09797 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 612589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612589 -13.416813 -13.416813 0.88540482 -0.1116696 0.098593249 2.6692908 -13.416813 0 612600 -13.416816 -13.416816 -0.082547569 -0.059481142 -0.17279782 -0.015363744 -13.416816 0 612700 -13.416816 -13.416816 0.009546127 -0.0069450654 0.015366376 0.020217071 -13.416816 0 612800 -13.416816 -13.416816 -0.0040040264 -0.0055604001 -0.00079404575 -0.0056576333 -13.416816 0 612900 -13.416816 -13.416816 4.9223619e-05 3.027844e-05 7.1273766e-05 4.6118652e-05 -13.416816 0 612944 -13.416816 -13.416816 -2.1638815e-09 1.2712692e-08 3.5458455e-08 -5.4662792e-08 -13.416816 0 Loop time of 2.27346 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4168126287 -13.4168162772 -13.4168162772 Force two-norm initial, final = 0.00884952 4.4737e-09 Force max component initial, final = 0.00868884 9.0758e-10 Final line search alpha, max atom move = 0.5 4.5379e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2033 | 2.2033 | 2.2033 | 0.0 | 96.91 Neigh | 0.0036178 | 0.0036178 | 0.0036178 | 0.0 | 0.16 Comm | 0.016581 | 0.016581 | 0.016581 | 0.0 | 0.73 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.02 Other | | 0.04947 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612944 -13.417309 -13.417309 -0.86214806 0.21921358 -0.053683142 -2.7519746 -13.417309 0 613000 -13.417313 -13.417313 -0.26073294 -0.15301341 -0.30635709 -0.32282831 -13.417313 0 613100 -13.417313 -13.417313 0.00021557619 0.00014103058 0.00034836024 0.00015733775 -13.417313 0 613143 -13.417313 -13.417313 -3.3515815e-05 1.8803719e-06 -5.3737873e-05 -4.8689943e-05 -13.417313 0 Loop time of 1.26518 on 1 procs for 199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4173094299 -13.4173132072 -13.4173132072 Force two-norm initial, final = 0.00913127 3.07116e-07 Force max component initial, final = 0.00895832 1.74923e-07 Final line search alpha, max atom move = 0.5 8.74616e-08 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2271 | 1.2271 | 1.2271 | 0.0 | 96.99 Neigh | 0.001687 | 0.001687 | 0.001687 | 0.0 | 0.13 Comm | 0.0092125 | 0.0092125 | 0.0092125 | 0.0 | 0.73 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Other | | 0.02694 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613143 -13.418762 -13.418762 -2.4023984 0.81113111 -0.2487259 -7.7696003 -13.418762 0 613200 -13.41879 -13.41879 -0.034078112 -0.21333364 -0.4333737 0.544473 -13.41879 0 613300 -13.418793 -13.418793 -0.28914357 -0.36507594 -0.34113668 -0.16121808 -13.418793 0 613400 -13.418794 -13.418794 0.13864309 0.019942614 0.18987444 0.20611223 -13.418794 0 613500 -13.418794 -13.418794 0.0029249905 -0.0081562261 -0.0097916786 0.026722876 -13.418794 0 613600 -13.418794 -13.418794 0.012155932 0.018297846 -0.0088072581 0.026977208 -13.418794 0 613700 -13.418794 -13.418794 0.012771038 0.019521413 0.011465193 0.0073265061 -13.418794 0 613800 -13.418794 -13.418794 0.0012564692 0.0012873871 0.00093592149 0.001546099 -13.418794 0 613900 -13.418794 -13.418794 -0.005462124 -0.0079297969 -0.0075134173 -0.00094315784 -13.418794 0 614000 -13.418794 -13.418794 0.00040426934 0.00070318823 0.00072578196 -0.00021616217 -13.418794 0 614100 -13.418794 -13.418794 -1.5636481e-06 -2.2536964e-06 -2.4490176e-06 1.1769667e-08 -13.418794 0 614200 -13.418794 -13.418794 -2.1904061e-09 -1.8682984e-07 1.8843101e-07 -8.1723916e-09 -13.418794 0 Loop time of 6.84993 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4187619468 -13.4187944367 -13.4187944367 Force two-norm initial, final = 0.0258768 1.63745e-09 Force max component initial, final = 0.0252909 6.13305e-10 Final line search alpha, max atom move = 0.5 3.06653e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6464 | 6.6464 | 6.6464 | 0.0 | 97.03 Neigh | 0.0053158 | 0.0053158 | 0.0053158 | 0.0 | 0.08 Comm | 0.049644 | 0.049644 | 0.049644 | 0.0 | 0.72 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.02 Other | | 0.1472 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614200 -13.421178 -13.421178 -4.0145386 1.2049412 -0.46671399 -12.781843 -13.421178 0 614300 -13.421266 -13.421266 -0.10715619 0.22835128 -0.29738407 -0.25243578 -13.421266 0 614400 -13.421267 -13.421267 0.029175094 0.17637348 -0.0040302301 -0.084817971 -13.421267 0 614500 -13.421267 -13.421267 0.023058953 0.036895611 0.020768856 0.011512393 -13.421267 0 614600 -13.421267 -13.421267 0.0087466281 0.051218372 -0.021240408 -0.0037380793 -13.421267 0 614700 -13.421267 -13.421267 -0.0015576936 0.0011094441 -0.0074836333 0.0017011084 -13.421267 0 614800 -13.421267 -13.421267 -0.00056320554 -0.0016141741 -0.00031362141 0.00023817887 -13.421267 0 614900 -13.421267 -13.421267 -0.0011434377 -0.0011993773 -0.00076225496 -0.0014686809 -13.421267 0 615000 -13.421267 -13.421267 -0.00018714774 -0.0012494739 0.00085544587 -0.00016741519 -13.421267 0 615100 -13.421267 -13.421267 -0.00013352934 -0.00025209315 0.00017637696 -0.00032487185 -13.421267 0 615200 -13.421267 -13.421267 1.6957399e-05 6.9083093e-06 2.8594621e-05 1.5369268e-05 -13.421267 0 615255 -13.421267 -13.421267 6.1544077e-08 -2.2815102e-07 3.0534258e-07 1.0744067e-07 -13.421267 0 Loop time of 6.8886 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4211775863 -13.4212673445 -13.4212673445 Force two-norm initial, final = 0.0425357 4.9767e-09 Force max component initial, final = 0.041602 1.1546e-09 Final line search alpha, max atom move = 0.5 5.77302e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6764 | 6.6764 | 6.6764 | 0.0 | 96.92 Neigh | 0.013945 | 0.013945 | 0.013945 | 0.0 | 0.20 Comm | 0.049624 | 0.049624 | 0.049624 | 0.0 | 0.72 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.02 Other | | 0.1472 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615255 -13.424584 -13.424584 -5.5717949 1.5941545 -0.64102746 -17.668512 -13.424584 0 615300 -13.42475 -13.42475 -0.58643298 -0.30607424 -0.3420514 -1.1111733 -13.42475 0 615400 -13.424757 -13.424757 0.2377709 -0.0049317771 0.069790342 0.64845413 -13.424757 0 615500 -13.424758 -13.424758 -0.11477564 -0.3802648 0.11237351 -0.076435637 -13.424758 0 615600 -13.424759 -13.424759 -0.058321429 -0.086084137 0.087540883 -0.17642103 -13.424759 0 615700 -13.424759 -13.424759 -0.019210995 -0.022766112 0.018746692 -0.053613563 -13.424759 0 615800 -13.424759 -13.424759 -0.00068517913 -0.001203089 9.9053165e-06 -0.00086235369 -13.424759 0 615900 -13.424759 -13.424759 -0.00041992448 0.00098901005 -0.00059848186 -0.0016503016 -13.424759 0 615989 -13.424759 -13.424759 1.8860833e-06 -3.0029466e-05 3.6345265e-05 -6.5754899e-07 -13.424759 0 Loop time of 4.72852 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4245836167 -13.4247587385 -13.4247587385 Force two-norm initial, final = 0.058775 2.02203e-07 Force max component initial, final = 0.0574968 1.18248e-07 Final line search alpha, max atom move = 0.5 5.91242e-08 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5737 | 4.5737 | 4.5737 | 0.0 | 96.73 Neigh | 0.018077 | 0.018077 | 0.018077 | 0.0 | 0.38 Comm | 0.034738 | 0.034738 | 0.034738 | 0.0 | 0.73 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.02 Other | | 0.101 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 615989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615989 -13.429016 -13.429016 -7.145652 1.8006821 -0.81744994 -22.420188 -13.429016 0 616000 -13.429249 -13.429249 1.0265166 0.25844541 0.46971105 2.3513934 -13.429249 0 616100 -13.429298 -13.429298 -0.03127482 0.65164761 -0.18945083 -0.55602124 -13.429298 0 616200 -13.429304 -13.429304 0.0027219375 0.094643807 -0.10227209 0.015794094 -13.429304 0 616300 -13.429304 -13.429304 -0.031194563 -0.011695043 -0.13164601 0.049757359 -13.429304 0 616400 -13.429304 -13.429304 -0.030328515 -0.0078973895 -0.062476884 -0.020611271 -13.429304 0 616500 -13.429304 -13.429304 -0.0032423097 0.0080156897 -0.010559371 -0.007183248 -13.429304 0 616600 -13.429304 -13.429304 0.01796296 0.020160971 0.017296057 0.016431853 -13.429304 0 616700 -13.429304 -13.429304 -3.8291657e-05 0.0011000216 -0.0012953314 8.0434834e-05 -13.429304 0 616800 -13.429304 -13.429304 -0.0011739953 0.0010112637 -0.0032887879 -0.0012444618 -13.429304 0 616900 -13.429304 -13.429304 -0.0021880226 -0.00086869504 -0.0028409904 -0.0028543823 -13.429304 0 617000 -13.429304 -13.429304 -0.0013027998 -0.00048251383 -0.0022701245 -0.0011557611 -13.429304 0 617014 -13.429304 -13.429304 0.0013136264 0.00091229724 0.0016410982 0.0013874837 -13.429304 0 Loop time of 6.53587 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4290162136 -13.429304303 -13.429304303 Force two-norm initial, final = 0.0745193 7.66709e-06 Force max component initial, final = 0.0729417 5.33763e-06 Final line search alpha, max atom move = 1 5.33763e-06 Iterations, force evaluations = 1025 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.325 | 6.325 | 6.325 | 0.0 | 96.77 Neigh | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.33 Comm | 0.047969 | 0.047969 | 0.047969 | 0.0 | 0.73 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.02 Other | | 0.1397 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 617014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617014 -13.434506 -13.434506 -8.5438443 2.1619378 -0.99171062 -26.80176 -13.434506 0 617100 -13.434912 -13.434912 -0.062943592 -0.46382973 0.39620342 -0.12120446 -13.434912 0 617200 -13.434926 -13.434926 0.21603587 0.080595179 -0.18941849 0.75693092 -13.434926 0 617300 -13.434928 -13.434928 0.029671166 -0.04716636 0.16067072 -0.024490866 -13.434928 0 617400 -13.434929 -13.434929 0.02101757 0.049967279 0.008106204 0.0049792275 -13.434929 0 617500 -13.43493 -13.43493 -0.002842147 0.0026630022 -0.024890038 0.013700595 -13.43493 0 617600 -13.43493 -13.43493 -0.00050927006 -0.001242197 -0.00050578871 0.00022017553 -13.43493 0 617700 -13.43493 -13.43493 -3.4156998e-05 -7.6225996e-05 -2.6635234e-05 3.902368e-07 -13.43493 0 617725 -13.43493 -13.43493 -9.3601186e-09 -1.7987887e-06 1.0525016e-06 7.1820667e-07 -13.43493 0 Loop time of 4.5468 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4345055029 -13.4349295847 -13.4349295847 Force two-norm initial, final = 0.0890989 3.18791e-08 Force max component initial, final = 0.0871693 5.84786e-09 Final line search alpha, max atom move = 0.5 2.92393e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.384 | 4.384 | 4.384 | 0.0 | 96.42 Neigh | 0.029596 | 0.029596 | 0.029596 | 0.0 | 0.65 Comm | 0.034755 | 0.034755 | 0.034755 | 0.0 | 0.76 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.02 Other | | 0.09749 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 617725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617725 -13.441054 -13.441054 -10.042696 2.0806033 -1.0725955 -31.136096 -13.441054 0 617800 -13.441622 -13.441622 -0.15477332 -0.48226338 -1.1253153 1.1432587 -13.441622 0 617900 -13.441634 -13.441634 -0.2872565 -0.25449504 -0.22479431 -0.38248014 -13.441634 0 618000 -13.441635 -13.441635 -0.0025629756 0.14453172 -0.039414746 -0.1128059 -13.441635 0 618100 -13.441635 -13.441635 -0.0012969332 -0.0035811146 -0.00012086266 -0.00018882228 -13.441635 0 618200 -13.441635 -13.441635 -0.0030577252 -0.0028575038 -0.0035825421 -0.0027331298 -13.441635 0 618300 -13.441635 -13.441635 -0.0036953417 -0.0017033895 -0.0046270578 -0.0047555779 -13.441635 0 618400 -13.441635 -13.441635 -3.5746757e-05 -6.6671021e-05 2.1390208e-05 -6.1959457e-05 -13.441635 0 618461 -13.441635 -13.441635 -1.609245e-08 6.7844726e-08 -4.1018386e-08 -7.510369e-08 -13.441635 0 Loop time of 4.76317 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4410536307 -13.4416348004 -13.4416348004 Force two-norm initial, final = 0.103375 5.73007e-09 Force max component initial, final = 0.101228 1.61198e-09 Final line search alpha, max atom move = 0.5 8.05991e-10 Iterations, force evaluations = 736 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5818 | 4.5818 | 4.5818 | 0.0 | 96.19 Neigh | 0.041579 | 0.041579 | 0.041579 | 0.0 | 0.87 Comm | 0.03686 | 0.03686 | 0.03686 | 0.0 | 0.77 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.02 Other | | 0.102 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 618461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618461 -13.448619 -13.448619 -11.460433 1.7531635 -1.3150645 -34.819397 -13.448619 0 618500 -13.449321 -13.449321 0.34232789 0.68311698 0.24123807 0.10262862 -13.449321 0 618600 -13.449357 -13.449357 0.17118785 0.33315669 0.17065964 0.0097472169 -13.449357 0 618700 -13.449358 -13.449358 0.082821024 -0.13262308 0.18225969 0.19882646 -13.449358 0 618800 -13.44936 -13.44936 -0.024250665 0.086419014 0.14668961 -0.30586061 -13.44936 0 618900 -13.449362 -13.449362 -0.0047141851 -0.011342201 0.00023821965 -0.0030385735 -13.449362 0 619000 -13.449362 -13.449362 -0.00086164749 -0.0034134623 -0.0011416433 0.0019701631 -13.449362 0 619100 -13.449362 -13.449362 -2.1634802e-05 -6.8594676e-05 -0.0001793272 0.00018301747 -13.449362 0 619200 -13.449362 -13.449362 9.3182207e-06 1.6458568e-05 2.3561249e-05 -1.2065155e-05 -13.449362 0 619300 -13.449362 -13.449362 1.3605456e-06 -4.8172233e-06 1.5536509e-06 7.3452092e-06 -13.449362 0 619400 -13.449362 -13.449362 1.1866317e-10 2.2937587e-10 -4.8774435e-10 6.1435798e-10 -13.449362 0 619418 -13.449362 -13.449362 1.3494685e-10 2.4277222e-10 2.1200971e-11 1.4086735e-10 -13.449362 0 Loop time of 6.16345 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4486189006 -13.449361955 -13.449361955 Force two-norm initial, final = 0.115498 1.32783e-12 Force max component initial, final = 0.113154 7.88496e-13 Final line search alpha, max atom move = 1 7.88496e-13 Iterations, force evaluations = 957 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9461 | 5.9461 | 5.9461 | 0.0 | 96.47 Neigh | 0.037217 | 0.037217 | 0.037217 | 0.0 | 0.60 Comm | 0.046537 | 0.046537 | 0.046537 | 0.0 | 0.76 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.02 Other | | 0.1324 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 42 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 : 619418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619418 -13.45705 -13.45705 -12.200849 1.4817192 -0.9421888 -37.142077 -13.45705 0 619500 -13.457908 -13.457908 0.60266568 0.52329851 0.51039235 0.77430619 -13.457908 0 619600 -13.457925 -13.457925 0.0079777173 -0.049027766 0.038740128 0.03422079 -13.457925 0 619700 -13.457925 -13.457925 0.032843294 0.021487244 0.043708186 0.033334453 -13.457925 0 619800 -13.457925 -13.457925 0.0010295681 0.00055672104 0.0015403807 0.00099160258 -13.457925 0 619900 -13.457925 -13.457925 0.001577214 0.0018407524 0.0014547537 0.001436136 -13.457925 0 620000 -13.457925 -13.457925 0.00093713821 0.00075533656 0.001891667 0.00016441109 -13.457925 0 620100 -13.457925 -13.457925 -0.00012565942 0.00058825584 -0.00084151257 -0.00012372154 -13.457925 0 620200 -13.457925 -13.457925 0.00056665638 0.00040269057 0.00025723205 0.0010400465 -13.457925 0 620300 -13.457925 -13.457925 0.0001821879 -6.1610189e-05 0.00047465336 0.00013352052 -13.457925 0 620329 -13.457925 -13.457925 -0.00029145146 -0.00028215385 -0.00039734262 -0.00019485792 -13.457925 0 Loop time of 5.98894 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4570500418 -13.4579250463 -13.4579250463 Force two-norm initial, final = 0.123124 2.25078e-06 Force max component initial, final = 0.120643 1.29003e-06 Final line search alpha, max atom move = 1 1.29003e-06 Iterations, force evaluations = 911 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7816 | 5.7816 | 5.7816 | 0.0 | 96.54 Neigh | 0.032685 | 0.032685 | 0.032685 | 0.0 | 0.55 Comm | 0.045064 | 0.045064 | 0.045064 | 0.0 | 0.75 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.02 Other | | 0.1284 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 620329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620329 -13.466002 -13.466002 -12.515775 0.9369691 -0.5257744 -37.958521 -13.466002 0 620400 -13.466918 -13.466918 -1.186374 -0.93209137 1.7156873 -4.3427179 -13.466918 0 620500 -13.466927 -13.466927 0.039783813 -0.069243588 0.098122584 0.090472443 -13.466927 0 620600 -13.466927 -13.466927 0.062644048 0.11497967 0.04088086 0.032071614 -13.466927 0 620700 -13.466927 -13.466927 -9.5728298e-05 0.0020485657 -0.0059691413 0.0036333907 -13.466927 0 620800 -13.466927 -13.466927 -0.00048133795 -0.0001229545 -0.00092740298 -0.00039365636 -13.466927 0 620900 -13.466927 -13.466927 -0.0001426618 -0.0002174543 -0.00018697753 -2.3553574e-05 -13.466927 0 621000 -13.466927 -13.466927 -1.8631872e-05 -0.00012492318 -0.00012895515 0.00019798272 -13.466927 0 621035 -13.466927 -13.466927 -6.9748837e-07 -7.6091179e-07 -4.3006766e-07 -9.0148567e-07 -13.466927 0 Loop time of 4.70349 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4660021645 -13.4669274653 -13.4669274653 Force two-norm initial, final = 0.125747 1.21276e-07 Force max component initial, final = 0.123231 2.77542e-08 Final line search alpha, max atom move = 0.5 1.38771e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5194 | 4.5194 | 4.5194 | 0.0 | 96.09 Neigh | 0.044957 | 0.044957 | 0.044957 | 0.0 | 0.96 Comm | 0.036472 | 0.036472 | 0.036472 | 0.0 | 0.78 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.02 Other | | 0.1018 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 46 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 : 621035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621035 -13.4748 -13.4748 -12.226677 -0.27824977 -0.21864092 -36.183139 -13.4748 0 621100 -13.475625 -13.475625 -0.15185327 -0.14146804 -0.24639198 -0.067699784 -13.475625 0 621200 -13.475645 -13.475645 0.063215788 0.22089904 -0.26434929 0.23309762 -13.475645 0 621300 -13.475646 -13.475646 0.26735578 0.49641278 0.0095886634 0.29606591 -13.475646 0 621400 -13.475647 -13.475647 0.23345551 0.13157688 0.32547943 0.24331023 -13.475647 0 621500 -13.475648 -13.475648 0.020919415 0.038631137 -0.015659455 0.039786563 -13.475648 0 621600 -13.475648 -13.475648 0.0016487178 0.0034087802 0.00077879249 0.00075858072 -13.475648 0 621700 -13.475648 -13.475648 -8.1065383e-05 0.00024585096 4.0574993e-05 -0.00052962211 -13.475648 0 621712 -13.475648 -13.475648 -0.00010591552 -0.0002860961 -6.0020971e-05 2.8370501e-05 -13.475648 0 Loop time of 4.44812 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.474800224 -13.4756477439 -13.4756477439 Force two-norm initial, final = 0.119819 1.0035e-06 Force max component initial, final = 0.117407 9.27776e-07 Final line search alpha, max atom move = 1 9.27776e-07 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.279 | 4.279 | 4.279 | 0.0 | 96.20 Neigh | 0.04028 | 0.04028 | 0.04028 | 0.0 | 0.91 Comm | 0.033761 | 0.033761 | 0.033761 | 0.0 | 0.76 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.02 Other | | 0.09416 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 621712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621712 -13.482432 -13.482432 -10.570749 -1.7122099 0.57209615 -30.572132 -13.482432 0 621800 -13.48303 -13.48303 0.41811692 0.18179542 0.70635583 0.3661995 -13.48303 0 621900 -13.483032 -13.483032 0.0039443051 -0.063925396 0.050914671 0.024843641 -13.483032 0 622000 -13.483032 -13.483032 -0.017349193 -0.02643588 -0.0060869495 -0.019524749 -13.483032 0 622100 -13.483032 -13.483032 0.0023216699 0.0031898455 0.012633693 -0.0088585288 -13.483032 0 622200 -13.483032 -13.483032 0.0033523103 0.0049294322 0.00079375578 0.0043337429 -13.483032 0 622272 -13.483032 -13.483032 -0.0003425401 0.00013906442 -0.0010652444 -0.00010144033 -13.483032 0 Loop time of 3.59625 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4824318713 -13.4830324969 -13.4830324969 Force two-norm initial, final = 0.101391 3.50534e-06 Force max component initial, final = 0.099154 3.45358e-06 Final line search alpha, max atom move = 1 3.45358e-06 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4645 | 3.4645 | 3.4645 | 0.0 | 96.34 Neigh | 0.028029 | 0.028029 | 0.028029 | 0.0 | 0.78 Comm | 0.027276 | 0.027276 | 0.027276 | 0.0 | 0.76 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.02 Other | | 0.07578 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622272 -13.487608 -13.487608 -7.2395908 -3.2270124 1.9036871 -20.395447 -13.487608 0 622300 -13.487841 -13.487841 -1.3017331 2.9835488 -3.8723892 -3.0163589 -13.487841 0 622400 -13.487864 -13.487864 -0.052194966 -0.045794755 0.12913914 -0.23992928 -13.487864 0 622500 -13.487866 -13.487866 -0.048346937 0.16529441 -0.26923945 -0.041095769 -13.487866 0 622600 -13.487866 -13.487866 -0.02364419 0.048303277 -0.069490638 -0.04974521 -13.487866 0 622700 -13.487866 -13.487866 0.027913143 0.025556845 0.028876721 0.029305863 -13.487866 0 622800 -13.487866 -13.487866 -0.0050489091 -0.0021513168 0.00036694117 -0.013362352 -13.487866 0 622900 -13.487866 -13.487866 -0.00012771261 -0.00044202993 -0.00030354299 0.00036243509 -13.487866 0 622977 -13.487866 -13.487866 7.4116082e-07 -6.1317221e-06 1.8608113e-05 -1.0252908e-05 -13.487866 0 Loop time of 4.65774 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4876082129 -13.4878659422 -13.4878659422 Force two-norm initial, final = 0.0685876 9.29748e-08 Force max component initial, final = 0.0661226 6.03106e-08 Final line search alpha, max atom move = 0.5 3.01553e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5006 | 4.5006 | 4.5006 | 0.0 | 96.63 Neigh | 0.023043 | 0.023043 | 0.023043 | 0.0 | 0.49 Comm | 0.034305 | 0.034305 | 0.034305 | 0.0 | 0.74 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.02 Other | | 0.09886 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 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 : 622977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622977 -13.489258 -13.489258 -2.2905195 -4.4794783 3.5221495 -5.9142297 -13.489258 0 623000 -13.489275 -13.489275 0.15321968 -0.73756362 0.13554063 1.061682 -13.489275 0 623100 -13.489279 -13.489279 -0.055771843 -0.30040166 0.075539146 0.057546985 -13.489279 0 623200 -13.48928 -13.48928 -0.10722868 -0.2990411 -0.063001012 0.040356077 -13.48928 0 623300 -13.48928 -13.48928 -0.0075643992 -0.055857482 0.015429564 0.017734721 -13.48928 0 623400 -13.48928 -13.48928 -0.0079501935 -0.005563693 -0.0063648032 -0.011922084 -13.48928 0 623500 -13.48928 -13.48928 0.0042867374 0.0053669422 -0.00063704601 0.0081303161 -13.48928 0 623543 -13.48928 -13.48928 -0.00015607369 1.7031394e-06 -0.0010004208 0.00053049655 -13.48928 0 Loop time of 3.68143 on 1 procs for 566 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.489257554 -13.4892797918 -13.4892797918 Force two-norm initial, final = 0.0269213 3.70066e-06 Force max component initial, final = 0.0191693 3.24206e-06 Final line search alpha, max atom move = 1 3.24206e-06 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5696 | 3.5696 | 3.5696 | 0.0 | 96.96 Neigh | 0.0057585 | 0.0057585 | 0.0057585 | 0.0 | 0.16 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 0.72 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.02 Other | | 0.07878 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 623543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623543 -13.48722 -13.48722 2.9978783 -5.309142 4.9801577 9.3226193 -13.48722 0 623600 -13.48727 -13.48727 -0.0079957894 -0.17572599 0.0052865889 0.14645203 -13.48727 0 623700 -13.487271 -13.487271 0.034585651 0.040390344 0.039565585 0.023801026 -13.487271 0 623800 -13.487271 -13.487271 -0.039416937 -0.019398389 -0.08121166 -0.017640763 -13.487271 0 623900 -13.487271 -13.487271 -0.00019357182 0.00048145776 2.4851159e-05 -0.0010870244 -13.487271 0 624000 -13.487271 -13.487271 -0.00099693047 0.0008989678 -5.0234236e-05 -0.003839525 -13.487271 0 624100 -13.487271 -13.487271 -0.00057958281 0.00059560752 0.0027588083 -0.0050931643 -13.487271 0 624200 -13.487271 -13.487271 -1.4615768e-05 3.6010063e-05 2.8497601e-05 -0.00010835497 -13.487271 0 624300 -13.487271 -13.487271 5.2561768e-05 2.6745631e-05 6.0714264e-05 7.0225411e-05 -13.487271 0 624400 -13.487271 -13.487271 -5.3920046e-08 -3.2486208e-08 -3.7454871e-08 -9.181906e-08 -13.487271 0 624500 -13.487271 -13.487271 3.1701791e-09 -1.1268887e-08 -4.698246e-11 2.0826407e-08 -13.487271 0 624595 -13.487271 -13.487271 -5.8259904e-11 -1.5520544e-10 1.2785932e-10 -1.4743359e-10 -13.487271 0 Loop time of 6.96157 on 1 procs for 1052 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.487219673 -13.4872713788 -13.4872713788 Force two-norm initial, final = 0.0388382 8.17472e-13 Force max component initial, final = 0.0302144 5.03141e-13 Final line search alpha, max atom move = 1 5.03141e-13 Iterations, force evaluations = 1052 2101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7532 | 6.7532 | 6.7532 | 0.0 | 97.01 Neigh | 0.0078235 | 0.0078235 | 0.0078235 | 0.0 | 0.11 Comm | 0.049952 | 0.049952 | 0.049952 | 0.0 | 0.72 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.02 Other | | 0.1492 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 624595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624595 -13.482442 -13.482442 7.1618994 -5.8545276 6.0641195 21.276106 -13.482442 0 624600 -13.482577 -13.482577 -27.360017 -39.310982 -24.043648 -18.725419 -13.482577 0 624700 -13.482694 -13.482694 -0.071681848 0.1763044 0.076800003 -0.46814995 -13.482694 0 624800 -13.482696 -13.482696 -0.13946091 -0.1714034 -0.15916333 -0.087815985 -13.482696 0 624900 -13.482697 -13.482697 -0.067531021 0.10460188 -0.20991406 -0.097280889 -13.482697 0 625000 -13.482697 -13.482697 -0.00249402 0.033331986 0.0045378605 -0.045351906 -13.482697 0 625100 -13.482698 -13.482698 -0.052373759 -0.04641874 -0.056603356 -0.054099182 -13.482698 0 625200 -13.482698 -13.482698 0.0027709684 -0.0022485461 -0.0035918726 0.014153324 -13.482698 0 625300 -13.482698 -13.482698 -0.0040779249 -0.0039953002 -0.003742574 -0.0044959006 -13.482698 0 625400 -13.482698 -13.482698 0.00094624297 0.0019396684 0.00079760759 0.0001014529 -13.482698 0 625500 -13.482698 -13.482698 -0.00019433481 0.00064639417 -0.00094160746 -0.00028779114 -13.482698 0 625600 -13.482698 -13.482698 2.4830879e-06 0.00011144852 -0.00028434428 0.00018034502 -13.482698 0 625700 -13.482698 -13.482698 1.2427772e-05 1.9813192e-05 -5.8405426e-06 2.3310667e-05 -13.482698 0 625800 -13.482698 -13.482698 1.4935695e-06 2.4879435e-06 1.9691185e-06 2.3646604e-08 -13.482698 0 625900 -13.482698 -13.482698 -2.8827784e-09 3.3593264e-08 2.4073874e-08 -6.6315473e-08 -13.482698 0 626000 -13.482698 -13.482698 2.1889481e-10 4.7752322e-09 -5.7196583e-09 1.6011106e-09 -13.482698 0 626100 -13.482698 -13.482698 -3.4471575e-09 -3.093199e-09 -2.5774043e-09 -4.6708691e-09 -13.482698 0 626156 -13.482698 -13.482698 -7.8270578e-11 -1.3242775e-10 -1.3802116e-10 3.5637177e-11 -13.482698 0 Loop time of 10.0171 on 1 procs for 1561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4824423714 -13.4826975396 -13.4826975396 Force two-norm initial, final = 0.0755798 6.42761e-13 Force max component initial, final = 0.0689621 4.47416e-13 Final line search alpha, max atom move = 1 4.47416e-13 Iterations, force evaluations = 1561 3116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7045 | 9.7045 | 9.7045 | 0.0 | 96.88 Neigh | 0.022075 | 0.022075 | 0.022075 | 0.0 | 0.22 Comm | 0.07322 | 0.07322 | 0.07322 | 0.0 | 0.73 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.02 Other | | 0.2152 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48341 ave 48341 max 48341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48341 Ave neighs/atom = 416.733 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 : 626156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626156 -13.476276 -13.476276 9.6629941 -5.8101562 6.2894269 28.509712 -13.476276 0 626200 -13.476694 -13.476694 0.072175754 0.12435893 1.3686694 -1.2765011 -13.476694 0 626300 -13.476714 -13.476714 -0.064760711 0.1188397 -0.22211134 -0.091010493 -13.476714 0 626400 -13.476714 -13.476714 -0.005116733 -0.0015120219 0.0055686015 -0.019406779 -13.476714 0 626500 -13.476714 -13.476714 -0.0068147915 -0.0088438636 -0.0049592808 -0.00664123 -13.476714 0 626600 -13.476714 -13.476714 -0.00074676947 -0.0041868334 0.0024006721 -0.00045414713 -13.476714 0 626700 -13.476714 -13.476714 -0.00025554892 0.0011699959 -0.0016721623 -0.00026448035 -13.476714 0 626800 -13.476714 -13.476714 -6.4124748e-05 -0.00031612776 0.0001831795 -5.9425987e-05 -13.476714 0 626862 -13.476714 -13.476714 -2.7083385e-07 -3.6236349e-07 5.4453743e-08 -5.045918e-07 -13.476714 0 Loop time of 4.52045 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4762759049 -13.4767144046 -13.4767144046 Force two-norm initial, final = 0.0984148 1.29152e-07 Force max component initial, final = 0.0924293 2.89769e-08 Final line search alpha, max atom move = 0.5 1.44885e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.372 | 4.372 | 4.372 | 0.0 | 96.72 Neigh | 0.017244 | 0.017244 | 0.017244 | 0.0 | 0.38 Comm | 0.033605 | 0.033605 | 0.033605 | 0.0 | 0.74 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.02 Other | | 0.09671 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 626862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626862 -13.469854 -13.469854 10.669414 -5.2279006 5.9450294 31.291114 -13.469854 0 626900 -13.470336 -13.470336 -1.0563282 0.25046371 -1.6060851 -1.8133633 -13.470336 0 627000 -13.470355 -13.470355 -0.43914045 -0.18800042 -0.80399302 -0.3254279 -13.470355 0 627100 -13.470359 -13.470359 -0.11693797 -0.028920871 0.20728972 -0.52918275 -13.470359 0 627200 -13.470359 -13.470359 -0.12242612 -0.031533559 -0.179361 -0.1563838 -13.470359 0 627300 -13.47036 -13.47036 0.045506102 0.0079902078 0.089832582 0.038695515 -13.47036 0 627400 -13.47036 -13.47036 -0.0052577267 -0.0057784627 -0.0026208815 -0.0073738358 -13.47036 0 627500 -13.47036 -13.47036 -9.2217597e-05 -0.0011778984 0.00088329473 1.7950922e-05 -13.47036 0 627568 -13.47036 -13.47036 1.9650095e-08 4.6830078e-06 3.5817529e-06 -8.2058104e-06 -13.47036 0 Loop time of 4.54368 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4698539079 -13.4703596856 -13.4703596856 Force two-norm initial, final = 0.106709 1.78385e-07 Force max component initial, final = 0.101478 3.51641e-08 Final line search alpha, max atom move = 0.5 1.7582e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3869 | 4.3869 | 4.3869 | 0.0 | 96.55 Neigh | 0.024894 | 0.024894 | 0.024894 | 0.0 | 0.55 Comm | 0.034045 | 0.034045 | 0.034045 | 0.0 | 0.75 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.02 Other | | 0.09696 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627568 -13.463861 -13.463861 10.088854 -4.7329963 5.2435598 29.755997 -13.463861 0 627600 -13.464279 -13.464279 -2.6770591 -2.8172484 1.0464056 -6.2603345 -13.464279 0 627700 -13.464318 -13.464318 -0.012071097 -0.10906075 0.10475158 -0.03190412 -13.464318 0 627800 -13.464319 -13.464319 -0.015042002 -0.03320315 0.024426208 -0.036349065 -13.464319 0 627900 -13.46432 -13.46432 0.064864625 0.081537309 0.057908119 0.055148447 -13.46432 0 628000 -13.46432 -13.46432 -0.0011480921 -0.016893791 -0.017250687 0.030700201 -13.46432 0 628100 -13.46432 -13.46432 0.017025956 0.02193332 0.01987686 0.0092676865 -13.46432 0 628200 -13.46432 -13.46432 -0.0049973479 -0.0013644355 -0.00041996395 -0.013207644 -13.46432 0 628300 -13.46432 -13.46432 -0.0041186689 -0.0046703946 -0.011537053 0.0038514413 -13.46432 0 628400 -13.46432 -13.46432 -5.8486433e-05 -0.00014282096 -7.3667459e-05 4.1029119e-05 -13.46432 0 628402 -13.46432 -13.46432 -0.0002356657 3.7774247e-05 -0.00021675546 -0.00052801589 -13.46432 0 Loop time of 5.29487 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4638608374 -13.4643199672 -13.4643199672 Force two-norm initial, final = 0.101159 1.9207e-06 Force max component initial, final = 0.0965329 1.71289e-06 Final line search alpha, max atom move = 1 1.71289e-06 Iterations, force evaluations = 834 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1134 | 5.1134 | 5.1134 | 0.0 | 96.57 Neigh | 0.029235 | 0.029235 | 0.029235 | 0.0 | 0.55 Comm | 0.039119 | 0.039119 | 0.039119 | 0.0 | 0.74 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.02 Other | | 0.112 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 628402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628402 -13.458654 -13.458654 8.9654571 -3.8674696 4.3677909 26.39605 -13.458654 0 628500 -13.459012 -13.459012 -0.11844424 -0.72372518 0.68010828 -0.31171582 -13.459012 0 628600 -13.459013 -13.459013 -0.062752328 -0.083579684 -0.010509831 -0.094167468 -13.459013 0 628700 -13.459014 -13.459014 -0.042525609 -0.012693772 -0.046544121 -0.068338933 -13.459014 0 628800 -13.459014 -13.459014 -0.003572044 0.053716145 -0.043362276 -0.021070001 -13.459014 0 628900 -13.459014 -13.459014 -0.00052832855 -0.0023384966 0.0099204581 -0.0091669472 -13.459014 0 629000 -13.459014 -13.459014 -0.0004941024 -0.0014485007 -0.0044405072 0.0044067007 -13.459014 0 629100 -13.459014 -13.459014 -2.9288928e-05 -1.9480826e-05 0.00015866919 -0.00022705515 -13.459014 0 629200 -13.459014 -13.459014 2.4761151e-05 1.8723822e-05 3.6373768e-05 1.9185864e-05 -13.459014 0 629300 -13.459014 -13.459014 8.2018838e-09 8.4707706e-08 2.6625749e-08 -8.6727803e-08 -13.459014 0 629395 -13.459014 -13.459014 -4.1153593e-10 -1.1394165e-09 -6.0106186e-10 5.0587053e-10 -13.459014 0 Loop time of 6.49061 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4586541751 -13.4590136617 -13.4590136617 Force two-norm initial, final = 0.0894219 4.52955e-12 Force max component initial, final = 0.0856615 3.69908e-12 Final line search alpha, max atom move = 1 3.69908e-12 Iterations, force evaluations = 993 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2807 | 6.2807 | 6.2807 | 0.0 | 96.77 Neigh | 0.023001 | 0.023001 | 0.023001 | 0.0 | 0.35 Comm | 0.04724 | 0.04724 | 0.04724 | 0.0 | 0.73 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.02 Other | | 0.1384 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 629395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629395 -13.454413 -13.454413 7.4023573 -3.1691391 3.525407 21.850804 -13.454413 0 629400 -13.454539 -13.454539 -27.886377 -36.031445 -32.245579 -15.382107 -13.454539 0 629500 -13.454658 -13.454658 0.12816757 0.21542917 0.13546932 0.033604219 -13.454658 0 629600 -13.454658 -13.454658 0.10385747 0.15975349 0.15217091 -0.00035198339 -13.454658 0 629700 -13.454659 -13.454659 0.023945586 0.037061946 0.030532896 0.0042419168 -13.454659 0 629800 -13.454659 -13.454659 0.0014511094 0.0020084663 0.000995687 0.001349175 -13.454659 0 629900 -13.454659 -13.454659 -0.0032902939 -0.0012088565 -0.0052877768 -0.0033742483 -13.454659 0 630000 -13.454659 -13.454659 0.0010377227 0.0026789304 -0.0013746413 0.0018088788 -13.454659 0 630100 -13.454659 -13.454659 -1.2857954e-05 -1.6109917e-05 -1.1759907e-05 -1.0704036e-05 -13.454659 0 630200 -13.454659 -13.454659 -0.00030992419 6.4926778e-05 -0.0004932366 -0.00050146276 -13.454659 0 630300 -13.454659 -13.454659 -0.00013082285 -0.00024970185 -0.00011425744 -2.850926e-05 -13.454659 0 630305 -13.454659 -13.454659 0.00028599146 2.5065492e-05 0.0003968939 0.00043601497 -13.454659 0 Loop time of 5.84514 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4544131343 -13.4546586328 -13.4546586328 Force two-norm initial, final = 0.0739496 1.92116e-06 Force max component initial, final = 0.070933 1.41538e-06 Final line search alpha, max atom move = 1 1.41538e-06 Iterations, force evaluations = 910 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6632 | 5.6632 | 5.6632 | 0.0 | 96.89 Neigh | 0.013765 | 0.013765 | 0.013765 | 0.0 | 0.24 Comm | 0.042194 | 0.042194 | 0.042194 | 0.0 | 0.72 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.02 Other | | 0.1247 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 630305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630305 -13.451214 -13.451214 5.5815096 -2.3546819 2.6167125 16.482498 -13.451214 0 630400 -13.451356 -13.451356 -0.88302118 -0.21877836 -0.56205742 -1.8682278 -13.451356 0 630500 -13.451356 -13.451356 -0.0080929484 -0.01658601 -0.0084134803 0.00072064545 -13.451356 0 630600 -13.451356 -13.451356 -0.0013162192 0.0030271234 -0.0016575662 -0.0053182146 -13.451356 0 630660 -13.451356 -13.451356 -7.1739137e-07 -4.021181e-06 -1.7795401e-06 3.648547e-06 -13.451356 0 Loop time of 2.36433 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.451213975 -13.4513557806 -13.4513557806 Force two-norm initial, final = 0.0557532 4.05858e-07 Force max component initial, final = 0.0535201 9.1781e-08 Final line search alpha, max atom move = 0.5 4.58905e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2804 | 2.2804 | 2.2804 | 0.0 | 96.45 Neigh | 0.014938 | 0.014938 | 0.014938 | 0.0 | 0.63 Comm | 0.017892 | 0.017892 | 0.017892 | 0.0 | 0.76 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.02 Other | | 0.05065 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 630660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630660 -13.449086 -13.449086 3.7992721 -1.4424873 1.679879 11.160425 -13.449086 0 630700 -13.449146 -13.449146 0.44185914 0.9358567 0.08431462 0.30540609 -13.449146 0 630800 -13.449149 -13.449149 -0.12508643 -0.29123336 0.11513524 -0.19916119 -13.449149 0 630900 -13.44915 -13.44915 -0.090481578 -0.049411026 -0.17388622 -0.048147484 -13.44915 0 631000 -13.44915 -13.44915 0.047093967 0.11896869 0.0074260181 0.014887195 -13.44915 0 631100 -13.44915 -13.44915 0.00066598146 -0.00050122813 -0.0025627507 0.0050619232 -13.44915 0 631200 -13.44915 -13.44915 0.0062408573 0.012974367 -0.0043264424 0.010074647 -13.44915 0 631300 -13.44915 -13.44915 0.00015864225 0.00018275934 3.5493053e-05 0.00025767436 -13.44915 0 631366 -13.44915 -13.44915 2.8938725e-09 2.9044088e-07 -1.743295e-07 -1.0742977e-07 -13.44915 0 Loop time of 4.52739 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4490857265 -13.4491504986 -13.4491504986 Force two-norm initial, final = 0.0376197 1.47572e-08 Force max component initial, final = 0.0362462 2.96545e-09 Final line search alpha, max atom move = 0.5 1.48273e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3863 | 4.3863 | 4.3863 | 0.0 | 96.88 Neigh | 0.0096045 | 0.0096045 | 0.0096045 | 0.0 | 0.21 Comm | 0.033155 | 0.033155 | 0.033155 | 0.0 | 0.73 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.02 Other | | 0.0974 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 631366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631366 -13.448043 -13.448043 1.6962818 -1.0236709 0.77443923 5.338077 -13.448043 0 631400 -13.448057 -13.448057 0.016995485 0.33819145 0.086216193 -0.37342119 -13.448057 0 631500 -13.448058 -13.448058 -0.0092672741 0.0046321607 -0.037417858 0.0049838748 -13.448058 0 631600 -13.448058 -13.448058 -0.0097775809 0.022134253 -0.024455186 -0.027011809 -13.448058 0 631700 -13.448058 -13.448058 -0.0021583773 -0.0018292692 0.00057554995 -0.0052214126 -13.448058 0 631800 -13.448058 -13.448058 -0.0037335817 -0.0038471352 -0.0045599913 -0.0027936187 -13.448058 0 631900 -13.448058 -13.448058 -1.1367746e-05 3.2744349e-05 7.7000499e-07 -6.7617591e-05 -13.448058 0 632000 -13.448058 -13.448058 0.00012909752 0.0001926494 0.00018116248 1.3480671e-05 -13.448058 0 632100 -13.448058 -13.448058 -2.5366718e-06 -2.0147586e-06 -4.8011415e-06 -7.9411531e-07 -13.448058 0 632200 -13.448058 -13.448058 5.5455817e-07 3.6439507e-07 7.0421844e-07 5.95061e-07 -13.448058 0 632300 -13.448058 -13.448058 -2.7142978e-10 -1.40623e-10 2.8677885e-09 -3.5414549e-09 -13.448058 0 632388 -13.448058 -13.448058 9.1571268e-10 1.1235598e-09 9.6387198e-10 6.5970627e-10 -13.448058 0 Loop time of 6.58281 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4480428225 -13.4480583159 -13.4480583159 Force two-norm initial, final = 0.0181651 5.30143e-12 Force max component initial, final = 0.0173392 3.64984e-12 Final line search alpha, max atom move = 1 3.64984e-12 Iterations, force evaluations = 1022 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3869 | 6.3869 | 6.3869 | 0.0 | 97.02 Neigh | 0.0049849 | 0.0049849 | 0.0049849 | 0.0 | 0.08 Comm | 0.047568 | 0.047568 | 0.047568 | 0.0 | 0.72 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.02 Other | | 0.142 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 632388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632388 -13.44808 -13.44808 -0.12811656 -0.041376589 -0.12066437 -0.22230871 -13.44808 0 632400 -13.44808 -13.44808 -0.022197233 -0.044343667 -0.022560398 0.00031236708 -13.44808 0 632500 -13.44808 -13.44808 0.01236956 0.0086495814 0.015863056 0.012596042 -13.44808 0 632552 -13.44808 -13.44808 -9.8813106e-05 -0.00012599215 -0.00068250958 0.00051206241 -13.44808 0 Loop time of 1.02638 on 1 procs for 164 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4480798162 -13.4480798259 -13.4480798259 Force two-norm initial, final = 0.000834099 3.06413e-06 Force max component initial, final = 0.000722151 2.21707e-06 Final line search alpha, max atom move = 1 2.21707e-06 Iterations, force evaluations = 164 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99661 | 0.99661 | 0.99661 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074289 | 0.0074289 | 0.0074289 | 0.0 | 0.72 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Other | | 0.02213 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632552 -13.449202 -13.449202 -1.5933158 1.0740778 -0.66727594 -5.1867492 -13.449202 0 632600 -13.449218 -13.449218 0.016756731 0.3963319 -0.17038338 -0.17567833 -13.449218 0 632700 -13.449218 -13.449218 0.0018771914 0.0028192303 -0.063272165 0.066084509 -13.449218 0 632800 -13.449218 -13.449218 0.00025161217 -0.014893429 0.0014870112 0.014161254 -13.449218 0 632900 -13.449218 -13.449218 -5.4950781e-05 0.00036920556 -0.0024116311 0.0018775732 -13.449218 0 633000 -13.449218 -13.449218 0.00074512164 2.1100762e-05 0.00027750627 0.0019367579 -13.449218 0 633100 -13.449218 -13.449218 4.4369094e-05 0.0007825307 0.0010211062 -0.0016705296 -13.449218 0 633200 -13.449218 -13.449218 -5.7411419e-05 -9.7609662e-05 -9.3433824e-05 1.880923e-05 -13.449218 0 633258 -13.449218 -13.449218 -1.9846214e-08 2.2268974e-06 1.5400306e-06 -3.8264666e-06 -13.449218 0 Loop time of 4.67715 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.449202432 -13.4492180266 -13.4492180266 Force two-norm initial, final = 0.017676 3.60208e-08 Force max component initial, final = 0.0168486 1.243e-08 Final line search alpha, max atom move = 0.5 6.215e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5382 | 4.5382 | 4.5382 | 0.0 | 97.03 Neigh | 0.0033748 | 0.0033748 | 0.0033748 | 0.0 | 0.07 Comm | 0.033698 | 0.033698 | 0.033698 | 0.0 | 0.72 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.02 Other | | 0.1009 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 633258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633258 -13.451409 -13.451409 -3.6980143 1.4177402 -1.5293321 -10.982451 -13.451409 0 633300 -13.451471 -13.451471 0.071229273 -0.064738828 0.13066479 0.14776186 -13.451471 0 633400 -13.451473 -13.451473 0.016603339 0.034641203 -0.058839241 0.074008055 -13.451473 0 633500 -13.451473 -13.451473 -0.015921069 -0.035318199 -0.016894734 0.004449727 -13.451473 0 633600 -13.451473 -13.451473 0.040388779 0.035534871 0.045986626 0.039644841 -13.451473 0 633700 -13.451473 -13.451473 0.0088302132 0.010732703 0.013843597 0.0019143402 -13.451473 0 633800 -13.451473 -13.451473 -0.00039628876 -0.00048807042 -0.00038507947 -0.0003157164 -13.451473 0 633858 -13.451473 -13.451473 0.00016307988 -7.2599487e-05 1.9453813e-05 0.00054238531 -13.451473 0 Loop time of 3.86653 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4514094348 -13.45147348 -13.45147348 Force two-norm initial, final = 0.036933 1.80295e-06 Force max component initial, final = 0.0356732 1.76179e-06 Final line search alpha, max atom move = 1 1.76179e-06 Iterations, force evaluations = 600 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7439 | 3.7439 | 3.7439 | 0.0 | 96.83 Neigh | 0.010288 | 0.010288 | 0.010288 | 0.0 | 0.27 Comm | 0.028326 | 0.028326 | 0.028326 | 0.0 | 0.73 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.02 Other | | 0.0832 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633858 -13.454686 -13.454686 -5.1541428 2.237959 -2.3364423 -15.363945 -13.454686 0 633900 -13.454813 -13.454813 -0.027864573 0.13951613 0.31053839 -0.53364824 -13.454813 0 634000 -13.454817 -13.454817 -0.42438261 -0.27839319 -0.52401463 -0.47074 -13.454817 0 634100 -13.454819 -13.454819 -0.27941153 -0.23110939 -0.23322969 -0.3738955 -13.454819 0 634200 -13.45482 -13.45482 -0.016232906 -0.0004327219 -0.21244723 0.16418124 -13.45482 0 634300 -13.454822 -13.454822 0.048807856 0.046565774 0.049136521 0.050721273 -13.454822 0 634400 -13.454822 -13.454822 -0.0017252696 0.018414672 0.0028629952 -0.026453476 -13.454822 0 634500 -13.454822 -13.454822 0.027480138 0.028831131 0.026980576 0.026628708 -13.454822 0 634600 -13.454822 -13.454822 -0.0041529002 -0.027508033 0.0048837136 0.010165618 -13.454822 0 634700 -13.454822 -13.454822 -0.0011322735 -0.0012422992 -0.0019295288 -0.00022499245 -13.454822 0 634800 -13.454822 -13.454822 -0.00012151374 -0.00088350701 -1.4602841e-05 0.00053356865 -13.454822 0 634828 -13.454822 -13.454822 -0.0002231997 0.00032840336 -0.00018998432 -0.00080801814 -13.454822 0 Loop time of 6.30279 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4546858719 -13.4548219989 -13.4548219989 Force two-norm initial, final = 0.0519398 2.9127e-06 Force max component initial, final = 0.049898 2.62426e-06 Final line search alpha, max atom move = 1 2.62426e-06 Iterations, force evaluations = 970 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1075 | 6.1075 | 6.1075 | 0.0 | 96.90 Neigh | 0.013877 | 0.013877 | 0.013877 | 0.0 | 0.22 Comm | 0.045486 | 0.045486 | 0.045486 | 0.0 | 0.72 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.02 Other | | 0.1346 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 634828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634828 -13.458989 -13.458989 -6.7222008 2.7891012 -3.1361365 -19.819567 -13.458989 0 634900 -13.459218 -13.459218 -0.020272725 -0.078759795 -0.35810567 0.37604729 -13.459218 0 635000 -13.45922 -13.45922 0.055924495 0.031187688 0.10793142 0.028654374 -13.45922 0 635100 -13.45922 -13.45922 0.0035183559 -0.013331729 0.0134943 0.010392497 -13.45922 0 635200 -13.45922 -13.45922 -0.007612608 -0.0042165438 -0.0090511006 -0.0095701797 -13.45922 0 635300 -13.45922 -13.45922 1.2218008e-05 9.1204116e-05 1.4144807e-05 -6.86949e-05 -13.45922 0 635383 -13.45922 -13.45922 5.6153115e-07 4.9127853e-07 -3.1841513e-07 1.51173e-06 -13.45922 0 Loop time of 3.5692 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4589888871 -13.4592198607 -13.4592198607 Force two-norm initial, final = 0.0670145 5.83475e-09 Force max component initial, final = 0.0643557 4.9088e-09 Final line search alpha, max atom move = 1 4.9088e-09 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.446 | 3.446 | 3.446 | 0.0 | 96.55 Neigh | 0.019007 | 0.019007 | 0.019007 | 0.0 | 0.53 Comm | 0.026849 | 0.026849 | 0.026849 | 0.0 | 0.75 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.02 Other | | 0.07665 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 21 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 : 635383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635383 -13.46423 -13.46423 -7.9354044 3.5045739 -3.8061238 -23.504663 -13.46423 0 635400 -13.464516 -13.464516 -0.32595829 0.092972727 -0.81457119 -0.25627641 -13.464516 0 635500 -13.464561 -13.464561 0.071590309 0.12506424 -0.15338521 0.2430919 -13.464561 0 635600 -13.464562 -13.464562 0.061175045 0.12403 -0.069986414 0.12948155 -13.464562 0 635700 -13.464562 -13.464562 -0.090950739 -0.049719724 -0.26142228 0.038289784 -13.464562 0 635800 -13.464563 -13.464563 0.02332889 0.021071161 0.0061399456 0.042775564 -13.464563 0 635900 -13.464563 -13.464563 0.0014144086 -0.0036587598 -0.0066269454 0.014528931 -13.464563 0 636000 -13.464563 -13.464563 -0.004526557 -0.0087231906 -0.0062233299 0.0013668495 -13.464563 0 636100 -13.464563 -13.464563 0.0022425156 0.0021845778 0.0023525266 0.0021904423 -13.464563 0 636200 -13.464563 -13.464563 0.00013728882 0.00040896953 -7.0241123e-05 7.3138039e-05 -13.464563 0 636300 -13.464563 -13.464563 0.00011794069 0.00061386218 -0.00050348022 0.0002434401 -13.464563 0 636371 -13.464563 -13.464563 8.0190146e-05 2.7947252e-06 0.00014996099 8.7814723e-05 -13.464563 0 Loop time of 6.49362 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4642301664 -13.4645629993 -13.4645629993 Force two-norm initial, final = 0.0796129 6.58274e-07 Force max component initial, final = 0.0763015 4.86679e-07 Final line search alpha, max atom move = 1 4.86679e-07 Iterations, force evaluations = 988 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2814 | 6.2814 | 6.2814 | 0.0 | 96.73 Neigh | 0.022776 | 0.022776 | 0.022776 | 0.0 | 0.35 Comm | 0.047879 | 0.047879 | 0.047879 | 0.0 | 0.74 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.02 Other | | 0.1403 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636371 -13.47021 -13.47021 -8.8549863 4.0837599 -4.5195751 -26.129144 -13.47021 0 636400 -13.470587 -13.470587 -0.354049 -0.24209165 -0.68085471 -0.13920063 -13.470587 0 636500 -13.470627 -13.470627 -0.53248525 -0.5331075 -0.59631645 -0.4680318 -13.470627 0 636600 -13.470629 -13.470629 0.1669849 0.25339721 0.14109535 0.10646215 -13.470629 0 636700 -13.470629 -13.470629 -0.13730579 -0.095948721 -0.27979296 -0.036175704 -13.470629 0 636800 -13.47063 -13.47063 -0.08863098 -0.04047249 -0.1357458 -0.089674647 -13.47063 0 636900 -13.47063 -13.47063 0.0089049224 0.024423876 -0.0093009911 0.011591883 -13.47063 0 637000 -13.47063 -13.47063 0.01029926 0.0047888127 0.01633994 0.0097690276 -13.47063 0 637100 -13.47063 -13.47063 -0.00042605585 -0.00039647125 -0.0001726663 -0.00070902999 -13.47063 0 637200 -13.47063 -13.47063 -0.00010080211 -0.00011388547 -0.00025168025 6.3159395e-05 -13.47063 0 637300 -13.47063 -13.47063 -6.3180781e-07 -1.3097264e-06 2.2862854e-07 -8.1432556e-07 -13.47063 0 637323 -13.47063 -13.47063 3.6513673e-08 -2.609816e-08 1.1579979e-07 1.9839392e-08 -13.47063 0 Loop time of 6.29932 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4702098033 -13.4706300615 -13.4706300615 Force two-norm initial, final = 0.0887436 6.25092e-10 Force max component initial, final = 0.0847952 3.75693e-10 Final line search alpha, max atom move = 1 3.75693e-10 Iterations, force evaluations = 952 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0762 | 6.0762 | 6.0762 | 0.0 | 96.46 Neigh | 0.038852 | 0.038852 | 0.038852 | 0.0 | 0.62 Comm | 0.047226 | 0.047226 | 0.047226 | 0.0 | 0.75 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.02 Other | | 0.1357 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 Neighbor list builds = 40 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 : 637323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637323 -13.47654 -13.47654 -9.2717361 4.4644399 -5.1631278 -27.11652 -13.47654 0 637400 -13.476992 -13.476992 -1.1155952 0.31792441 0.04037242 -3.7050824 -13.476992 0 637500 -13.476999 -13.476999 -0.093211897 -0.11665291 -0.089209395 -0.073773384 -13.476999 0 637600 -13.476999 -13.476999 -0.025270007 0.03593236 -0.0099924422 -0.10174994 -13.476999 0 637700 -13.476999 -13.476999 0.030729811 0.038364145 0.035055178 0.018770108 -13.476999 0 637800 -13.476999 -13.476999 0.019090083 0.016443971 0.0045295586 0.03629672 -13.476999 0 637900 -13.476999 -13.476999 -0.00043895297 -0.016921014 0.0094613372 0.0061428178 -13.476999 0 638000 -13.476999 -13.476999 -0.001953457 -0.0019171768 -0.0015431189 -0.0024000752 -13.476999 0 638100 -13.476999 -13.476999 -0.0036714207 -0.004908578 -0.0046208776 -0.0014848066 -13.476999 0 638200 -13.476999 -13.476999 -0.00010050546 -0.00073073956 -0.00065245349 0.0010816767 -13.476999 0 638300 -13.476999 -13.476999 0.00013610504 5.4519851e-05 5.9255883e-05 0.00029453938 -13.476999 0 638400 -13.476999 -13.476999 8.5658406e-05 6.2831487e-05 0.00017554667 1.8597062e-05 -13.476999 0 638457 -13.476999 -13.476999 -4.8840685e-05 -0.0001083348 -4.1436801e-05 3.2495504e-06 -13.476999 0 Loop time of 7.2603 on 1 procs for 1134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4765397917 -13.4769990835 -13.4769990835 Force two-norm initial, final = 0.0924616 3.77827e-07 Force max component initial, final = 0.0879698 3.51282e-07 Final line search alpha, max atom move = 1 3.51282e-07 Iterations, force evaluations = 1134 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0213 | 7.0213 | 7.0213 | 0.0 | 96.71 Neigh | 0.027417 | 0.027417 | 0.027417 | 0.0 | 0.38 Comm | 0.053785 | 0.053785 | 0.053785 | 0.0 | 0.74 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.02 Other | | 0.1564 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 30 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 : 638457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638457 -13.482571 -13.482571 -8.5283041 4.9354237 -5.4585497 -25.061786 -13.482571 0 638500 -13.48295 -13.48295 -0.052831736 -0.096719859 0.52721584 -0.58899119 -13.48295 0 638600 -13.482969 -13.482969 -0.16374837 0.11235627 -0.39330777 -0.21029362 -13.482969 0 638700 -13.482969 -13.482969 0.0055416421 0.017259461 0.031931697 -0.032566232 -13.482969 0 638800 -13.482969 -13.482969 -0.0034045018 -0.0089324195 -0.00022734227 -0.0010537438 -13.482969 0 638900 -13.482969 -13.482969 -0.00013986446 -0.00029131219 -7.013521e-05 -5.8145992e-05 -13.482969 0 639000 -13.482969 -13.482969 -3.1085014e-06 -1.8975616e-05 3.4535055e-06 6.1966061e-06 -13.482969 0 639033 -13.482969 -13.482969 3.7808111e-06 4.7704579e-06 2.6574884e-06 3.9144869e-06 -13.482969 0 Loop time of 3.7609 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4825705927 -13.4829694187 -13.4829694187 Force two-norm initial, final = 0.0863527 2.2291e-08 Force max component initial, final = 0.0812755 1.54632e-08 Final line search alpha, max atom move = 1 1.54632e-08 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6271 | 3.6271 | 3.6271 | 0.0 | 96.44 Neigh | 0.02364 | 0.02364 | 0.02364 | 0.0 | 0.63 Comm | 0.028549 | 0.028549 | 0.028549 | 0.0 | 0.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.02 Other | | 0.08085 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 639033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639033 -13.487264 -13.487264 -6.4849114 5.1296658 -5.4303951 -19.154005 -13.487264 0 639100 -13.487488 -13.487488 0.46747711 0.65151503 0.58608874 0.16482755 -13.487488 0 639200 -13.487498 -13.487498 0.010221942 -0.15164926 -0.13690205 0.31921714 -13.487498 0 639300 -13.487498 -13.487498 0.035090228 -0.046598278 0.050797242 0.10107172 -13.487498 0 639400 -13.487498 -13.487498 -0.0014027306 -0.0059672432 -0.0048055296 0.0065645811 -13.487498 0 639500 -13.487498 -13.487498 -0.0035063881 -0.004466822 -0.0022628165 -0.0037895258 -13.487498 0 639535 -13.487498 -13.487498 -0.00028480563 -0.00076196203 -0.0003318975 0.00023944262 -13.487498 0 Loop time of 3.31797 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4872640344 -13.4874981537 -13.4874981537 Force two-norm initial, final = 0.0678991 3.31001e-06 Force max component initial, final = 0.0620974 2.46928e-06 Final line search alpha, max atom move = 1 2.46928e-06 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1941 | 3.1941 | 3.1941 | 0.0 | 96.27 Neigh | 0.026662 | 0.026662 | 0.026662 | 0.0 | 0.80 Comm | 0.025528 | 0.025528 | 0.025528 | 0.0 | 0.77 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.02 Other | | 0.07097 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 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 : 639535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639535 -13.489374 -13.489374 -2.827198 5.0383316 -4.8581342 -8.6617914 -13.489374 0 639600 -13.489421 -13.489421 0.71672273 0.18684548 0.63266195 1.3306608 -13.489421 0 639700 -13.489422 -13.489422 0.002758988 -0.025139234 0.010335842 0.023080356 -13.489422 0 639800 -13.489422 -13.489422 0.00036417375 0.00069162533 -0.00035030866 0.00075120459 -13.489422 0 639890 -13.489422 -13.489422 -1.0832657e-06 -6.1810913e-06 3.6912188e-06 -7.5992468e-07 -13.489422 0 Loop time of 2.31409 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4893742034 -13.4894216394 -13.4894216394 Force two-norm initial, final = 0.0365535 3.16413e-07 Force max component initial, final = 0.0280752 7.18388e-08 Final line search alpha, max atom move = 0.5 3.59194e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2394 | 2.2394 | 2.2394 | 0.0 | 96.77 Neigh | 0.0071146 | 0.0071146 | 0.0071146 | 0.0 | 0.31 Comm | 0.017129 | 0.017129 | 0.017129 | 0.0 | 0.74 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.02 Other | | 0.04998 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 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 : 639890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639890 -13.487886 -13.487886 2.5157484 4.6595369 -3.6567806 6.5444889 -13.487886 0 639900 -13.487905 -13.487905 -1.7474679 1.1135928 -3.724091 -2.6319054 -13.487905 0 640000 -13.487911 -13.487911 0.018874172 0.032500945 0.016533426 0.0075881446 -13.487911 0 640100 -13.487911 -13.487911 0.0030056632 0.0044346925 -0.0016441107 0.0062264079 -13.487911 0 640200 -13.487911 -13.487911 0.00076323096 -0.0097943569 -0.0023510877 0.014435138 -13.487911 0 640300 -13.487911 -13.487911 -0.00011259221 -0.0021899551 0.0020588526 -0.00020667409 -13.487911 0 640400 -13.487911 -13.487911 -0.0025247218 -0.00064519796 -0.0027544745 -0.004174493 -13.487911 0 640500 -13.487911 -13.487911 -7.7061862e-05 -4.3402081e-05 -0.00010159691 -8.6186596e-05 -13.487911 0 640596 -13.487911 -13.487911 6.5328442e-10 1.4614601e-08 4.4868344e-08 -5.7523091e-08 -13.487911 0 Loop time of 4.57407 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4878860238 -13.4879113868 -13.4879113868 Force two-norm initial, final = 0.0289396 9.38181e-09 Force max component initial, final = 0.0212104 1.58426e-09 Final line search alpha, max atom move = 0.5 7.92128e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4411 | 4.4411 | 4.4411 | 0.0 | 97.09 Neigh | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.05 Comm | 0.032513 | 0.032513 | 0.032513 | 0.0 | 0.71 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.02 Other | | 0.09724 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 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 : 640596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640596 -13.482704 -13.482704 8.0468258 3.560045 -2.2342578 22.81469 -13.482704 0 640600 -13.482739 -13.482739 -9.8801836 -17.978813 -18.247429 6.5856909 -13.482739 0 640700 -13.482976 -13.482976 -0.37337069 0.0023896551 -0.37514636 -0.74735535 -13.482976 0 640800 -13.482988 -13.482988 0.0041139259 -0.14322114 0.10817111 0.0473918 -13.482988 0 640900 -13.482989 -13.482989 -0.0072304452 0.0055803333 -0.042409731 0.015138063 -13.482989 0 641000 -13.482989 -13.482989 0.0011939455 -0.0054019288 -0.0037505738 0.012734339 -13.482989 0 641100 -13.482989 -13.482989 -0.0021508422 0.0049504498 0.0023748826 -0.013777859 -13.482989 0 641200 -13.482989 -13.482989 0.0019474202 -0.0042836519 -0.00098295859 0.011108871 -13.482989 0 641300 -13.482989 -13.482989 -0.0013496433 -0.032616807 0.042043276 -0.013475399 -13.482989 0 641400 -13.482989 -13.482989 -0.0012878059 -0.0013568987 -0.00085081378 -0.0016557051 -13.482989 0 641500 -13.482989 -13.482989 3.0218432e-05 1.7515817e-05 5.2514776e-05 2.0624703e-05 -13.482989 0 641600 -13.482989 -13.482989 -1.7865507e-06 -2.1642534e-06 -2.8632016e-06 -3.3219709e-07 -13.482989 0 641606 -13.482989 -13.482989 -1.6062121e-09 7.4217339e-08 -5.8416296e-07 5.0512699e-07 -13.482989 0 Loop time of 6.50168 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.482704305 -13.4829886275 -13.4829886275 Force two-norm initial, final = 0.0767385 2.59535e-09 Force max component initial, final = 0.0739473 1.89395e-09 Final line search alpha, max atom move = 1 1.89395e-09 Iterations, force evaluations = 1010 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3002 | 6.3002 | 6.3002 | 0.0 | 96.90 Neigh | 0.014424 | 0.014424 | 0.014424 | 0.0 | 0.22 Comm | 0.046756 | 0.046756 | 0.046756 | 0.0 | 0.72 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.02 Other | | 0.1389 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 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 : 641606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641606 -13.474865 -13.474865 12.354906 2.0467134 -0.8262787 35.844283 -13.474865 0 641700 -13.475537 -13.475537 1.0094142 -0.38847889 2.7769931 0.63972848 -13.475537 0 641800 -13.475542 -13.475542 -0.030212463 -0.080511507 0.056825931 -0.066951812 -13.475542 0 641900 -13.475542 -13.475542 -0.01627583 0.004294887 -0.090012238 0.036889862 -13.475542 0 642000 -13.475542 -13.475542 -0.01021491 0.018254293 -0.029705205 -0.019193817 -13.475542 0 642100 -13.475542 -13.475542 -0.00026828609 -0.0039674414 0.0021914919 0.00097109127 -13.475542 0 642200 -13.475542 -13.475542 4.2116514e-06 8.0568351e-05 -6.1080931e-05 -6.8524654e-06 -13.475542 0 642300 -13.475542 -13.475542 1.4940804e-07 -9.3518433e-07 1.149011e-06 2.3439749e-07 -13.475542 0 642400 -13.475542 -13.475542 -6.2222186e-08 -7.8884367e-08 -1.1592752e-07 8.1453308e-09 -13.475542 0 642444 -13.475542 -13.475542 -1.0082976e-07 -2.1258609e-07 7.0715747e-08 -1.6061893e-07 -13.475542 0 Loop time of 5.31884 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4748646322 -13.4755423289 -13.4755423289 Force two-norm initial, final = 0.118921 8.99509e-10 Force max component initial, final = 0.116208 6.8954e-10 Final line search alpha, max atom move = 1 6.8954e-10 Iterations, force evaluations = 838 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1401 | 5.1401 | 5.1401 | 0.0 | 96.64 Neigh | 0.023608 | 0.023608 | 0.023608 | 0.0 | 0.44 Comm | 0.039883 | 0.039883 | 0.039883 | 0.0 | 0.75 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.02 Other | | 0.1142 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 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 : 642444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642444 -13.465808 -13.465808 15.042669 0.5833187 0.43642744 44.10826 -13.465808 0 642500 -13.466741 -13.466741 -0.10273854 -0.31915595 0.15285496 -0.14191461 -13.466741 0 642600 -13.466785 -13.466785 -0.072011816 -0.10163948 -0.042613546 -0.071782424 -13.466785 0 642700 -13.466786 -13.466786 0.10507827 0.16818479 -0.067387502 0.21443753 -13.466786 0 642800 -13.466786 -13.466786 0.0011515536 0.044980495 -0.042029197 0.00050336333 -13.466786 0 642900 -13.466786 -13.466786 0.0053312748 0.0012382032 0.0097152193 0.0050404018 -13.466786 0 643000 -13.466786 -13.466786 6.5560344e-05 -1.4449992e-05 0.00013484542 7.6285605e-05 -13.466786 0 643100 -13.466786 -13.466786 2.9756049e-05 7.728627e-05 -2.3516759e-05 3.5498637e-05 -13.466786 0 643158 -13.466786 -13.466786 -3.8233295e-08 5.5899883e-07 -2.5085728e-07 -4.2284144e-07 -13.466786 0 Loop time of 4.62908 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.465807955 -13.4667857647 -13.4667857647 Force two-norm initial, final = 0.14606 7.8752e-09 Force max component initial, final = 0.143056 1.81408e-09 Final line search alpha, max atom move = 0.5 9.0704e-10 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4653 | 4.4653 | 4.4653 | 0.0 | 96.46 Neigh | 0.028498 | 0.028498 | 0.028498 | 0.0 | 0.62 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 0.75 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.02 Other | | 0.09943 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643158 -13.456697 -13.456697 15.420953 -1.2496153 0.97919098 46.533283 -13.456697 0 643200 -13.457709 -13.457709 2.4264949 -1.3404919 3.9693025 4.6506741 -13.457709 0 643300 -13.457765 -13.457765 -0.6674421 -0.8319269 -0.71398598 -0.45641343 -13.457765 0 643400 -13.457765 -13.457765 0.11322462 0.061203111 0.2183557 0.060115055 -13.457765 0 643500 -13.457766 -13.457766 -0.037851901 -0.072956181 0.067122581 -0.1077221 -13.457766 0 643600 -13.457766 -13.457766 -0.0039772814 0.0037899659 -0.0023776406 -0.01334417 -13.457766 0 643700 -13.457766 -13.457766 0.0020263911 0.0020189116 0.002030975 0.0020292865 -13.457766 0 643800 -13.457766 -13.457766 -3.7819652e-05 4.2146676e-05 4.7536642e-05 -0.00020314227 -13.457766 0 643900 -13.457766 -13.457766 3.4623539e-05 -1.9033953e-06 5.7782664e-05 4.799135e-05 -13.457766 0 644000 -13.457766 -13.457766 1.6553029e-06 2.5905761e-06 9.5065703e-07 1.4246756e-06 -13.457766 0 644100 -13.457766 -13.457766 5.345471e-08 4.1101688e-08 1.1487193e-07 4.3905082e-09 -13.457766 0 644200 -13.457766 -13.457766 -1.0010643e-09 -1.1674057e-09 3.1176815e-09 -4.9534688e-09 -13.457766 0 644254 -13.457766 -13.457766 -9.1781753e-11 -3.052289e-11 -2.1915401e-11 -2.2290697e-10 -13.457766 0 Loop time of 7.16257 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4566971304 -13.4577658073 -13.4577658073 Force two-norm initial, final = 0.154183 8.29991e-13 Force max component initial, final = 0.150993 7.2325e-13 Final line search alpha, max atom move = 1 7.2325e-13 Iterations, force evaluations = 1096 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9219 | 6.9219 | 6.9219 | 0.0 | 96.64 Neigh | 0.03131 | 0.03131 | 0.03131 | 0.0 | 0.44 Comm | 0.053334 | 0.053334 | 0.053334 | 0.0 | 0.74 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.02 Other | | 0.1545 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 644254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644254 -13.448195 -13.448195 15.147637 -1.9051476 1.4337791 45.91428 -13.448195 0 644300 -13.449148 -13.449148 1.2498781 2.8769196 -0.43375476 1.3064696 -13.449148 0 644400 -13.449201 -13.449201 -0.11980185 -0.30366264 -0.1405538 0.084810886 -13.449201 0 644500 -13.449201 -13.449201 -0.18720159 -0.15168138 -0.18228337 -0.22764003 -13.449201 0 644600 -13.449201 -13.449201 0.012968553 0.0084424336 0.0092807105 0.021182515 -13.449201 0 644700 -13.449201 -13.449201 -8.5727912e-05 0.0030304096 0.00056337714 -0.0038509705 -13.449201 0 644800 -13.449201 -13.449201 -2.7519423e-05 -6.3920936e-05 -1.7552884e-05 -1.0844504e-06 -13.449201 0 644900 -13.449201 -13.449201 5.9626448e-07 5.8176755e-07 6.0111718e-07 6.0590872e-07 -13.449201 0 645000 -13.449201 -13.449201 2.0891174e-09 -1.6397172e-07 3.7939909e-07 -2.0916002e-07 -13.449201 0 645100 -13.449201 -13.449201 -1.2026614e-08 2.8552438e-07 -1.7730163e-07 -1.4430259e-07 -13.449201 0 645200 -13.449201 -13.449201 -4.8048196e-10 -1.9461614e-09 2.9530866e-09 -2.448371e-09 -13.449201 0 645300 -13.449201 -13.449201 -6.15902e-10 1.7445782e-10 -9.302508e-10 -1.091913e-09 -13.449201 0 645324 -13.449201 -13.449201 -4.1167784e-12 -1.2802103e-11 2.8451764e-11 -2.7999996e-11 -13.449201 0 Loop time of 6.90204 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4481949228 -13.4492013653 -13.4492013653 Force two-norm initial, final = 0.152167 2.45332e-13 Force max component initial, final = 0.149061 9.24108e-14 Final line search alpha, max atom move = 1 9.24108e-14 Iterations, force evaluations = 1070 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6686 | 6.6686 | 6.6686 | 0.0 | 96.62 Neigh | 0.032938 | 0.032938 | 0.032938 | 0.0 | 0.48 Comm | 0.051477 | 0.051477 | 0.051477 | 0.0 | 0.75 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.02 Other | | 0.1476 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 645324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645324 -13.446366 -13.446366 4.5235979 1.0306254 -1.2921938 13.832362 -13.446366 0 645400 -13.446464 -13.446464 -0.086256365 -0.16569663 0.057494057 -0.15056652 -13.446464 0 645500 -13.446465 -13.446465 0.032277834 -0.046036941 0.26083309 -0.11796265 -13.446465 0 645600 -13.446465 -13.446465 -0.011389324 -0.22238233 0.20845907 -0.020244722 -13.446465 0 645700 -13.446466 -13.446466 0.18556133 0.12729712 0.24028907 0.18909779 -13.446466 0 645800 -13.446466 -13.446466 0.01155698 0.01836286 0.0048739618 0.011434117 -13.446466 0 645900 -13.446466 -13.446466 0.0016568596 -0.015925985 0.013507717 0.0073888459 -13.446466 0 646000 -13.446466 -13.446466 -0.0011109146 -0.0002396718 -0.0024062362 -0.00068683571 -13.446466 0 646100 -13.446466 -13.446466 -1.9088503e-05 -6.9605248e-05 -1.4969018e-05 2.7308756e-05 -13.446466 0 646200 -13.446466 -13.446466 2.8265266e-06 -4.7180152e-06 1.656933e-05 -3.3717349e-06 -13.446466 0 646300 -13.446466 -13.446466 -3.2789883e-09 1.3022979e-10 -7.9354089e-09 -2.0317859e-09 -13.446466 0 646368 -13.446466 -13.446466 -7.2829029e-10 -3.4548e-09 5.9915696e-10 6.7077215e-10 -13.446466 0 Loop time of 6.64591 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.446365864 -13.446466113 -13.446466113 Force two-norm initial, final = 0.0461123 1.18048e-11 Force max component initial, final = 0.04493 1.12236e-11 Final line search alpha, max atom move = 1 1.12236e-11 Iterations, force evaluations = 1044 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4439 | 6.4439 | 6.4439 | 0.0 | 96.96 Neigh | 0.0093312 | 0.0093312 | 0.0093312 | 0.0 | 0.14 Comm | 0.048508 | 0.048508 | 0.048508 | 0.0 | 0.73 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.02 Other | | 0.1429 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646368 -13.437865 -13.437865 13.834063 -2.0248616 1.1195112 42.407538 -13.437865 0 646400 -13.438656 -13.438656 1.2220657 -0.84643303 3.5546542 0.95797607 -13.438656 0 646500 -13.438719 -13.438719 -0.049865953 -0.89041282 0.70357361 0.037241356 -13.438719 0 646600 -13.438722 -13.438722 0.0060075778 0.21982664 -0.17308281 -0.028721104 -13.438722 0 646700 -13.438722 -13.438722 0.011199928 -0.08449482 0.041264483 0.076830123 -13.438722 0 646800 -13.438722 -13.438722 0.0047565834 0.0083567495 -0.0070681516 0.012981152 -13.438722 0 646900 -13.438722 -13.438722 0.0013761742 -0.0082704833 -0.006433067 0.018832073 -13.438722 0 647000 -13.438722 -13.438722 0.0019159468 -0.0065365194 0.003543062 0.0087412978 -13.438722 0 647100 -13.438722 -13.438722 -0.00032334286 -0.0013658502 -0.00040731381 0.00080313546 -13.438722 0 647200 -13.438722 -13.438722 1.5300005e-05 7.9899655e-05 9.2891325e-07 -3.4928553e-05 -13.438722 0 647300 -13.438722 -13.438722 9.3707716e-05 1.0476039e-05 0.00012333527 0.00014731184 -13.438722 0 647400 -13.438722 -13.438722 5.6178931e-05 4.1631498e-05 7.8579675e-05 4.8325619e-05 -13.438722 0 647425 -13.438722 -13.438722 -6.5976772e-08 -5.800129e-08 -5.0648559e-08 -8.9280466e-08 -13.438722 0 Loop time of 6.84112 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4378651597 -13.4387224014 -13.4387224014 Force two-norm initial, final = 0.140604 8.86818e-09 Force max component initial, final = 0.137771 1.84803e-09 Final line search alpha, max atom move = 0.5 9.24014e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6053 | 6.6053 | 6.6053 | 0.0 | 96.55 Neigh | 0.035493 | 0.035493 | 0.035493 | 0.0 | 0.52 Comm | 0.051591 | 0.051591 | 0.051591 | 0.0 | 0.75 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.02 Other | | 0.1474 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 36 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 : 647425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647425 -13.431393 -13.431393 11.810316 -2.4259974 0.89924596 36.9577 -13.431393 0 647500 -13.432036 -13.432036 -0.12543021 -1.1284702 -0.85015364 1.6023333 -13.432036 0 647600 -13.432047 -13.432047 -0.0036892753 0.01176948 0.010969262 -0.033806567 -13.432047 0 647700 -13.432047 -13.432047 0.072617389 0.050359122 0.06697157 0.10052147 -13.432047 0 647800 -13.432047 -13.432047 0.0016512152 0.017586478 0.00038730826 -0.013020141 -13.432047 0 647900 -13.432047 -13.432047 0.0068803546 0.011545568 -9.4049253e-06 0.0091049013 -13.432047 0 648000 -13.432047 -13.432047 0.001915724 -0.0063516017 -0.0074093597 0.019508133 -13.432047 0 648100 -13.432047 -13.432047 -0.0087046291 -0.01648936 0.0023705943 -0.011995122 -13.432047 0 648200 -13.432047 -13.432047 -0.00077063672 -0.00068901951 -0.00043197929 -0.0011909114 -13.432047 0 648300 -13.432047 -13.432047 -3.7777544e-06 0.00016968032 -5.9828193e-05 -0.00012118539 -13.432047 0 648400 -13.432047 -13.432047 3.7711418e-07 1.9471616e-07 2.6626372e-07 6.7036267e-07 -13.432047 0 648495 -13.432047 -13.432047 3.4463707e-09 1.7454456e-08 -9.4261839e-09 2.3108399e-09 -13.432047 0 Loop time of 6.99364 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4313931791 -13.4320469141 -13.4320469141 Force two-norm initial, final = 0.122655 1.2366e-10 Force max component initial, final = 0.120125 5.67612e-11 Final line search alpha, max atom move = 0.5 2.83806e-11 Iterations, force evaluations = 1070 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7668 | 6.7668 | 6.7668 | 0.0 | 96.76 Neigh | 0.023453 | 0.023453 | 0.023453 | 0.0 | 0.34 Comm | 0.05163 | 0.05163 | 0.05163 | 0.0 | 0.74 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.02 Other | | 0.1503 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 648495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648495 -13.426006 -13.426006 9.8072303 -2.5088841 0.86304125 31.067534 -13.426006 0 648500 -13.426248 -13.426248 -38.263876 -45.834648 -45.738055 -23.218924 -13.426248 0 648600 -13.42647 -13.42647 0.089428015 0.028647644 -0.48591097 0.72554737 -13.42647 0 648700 -13.426472 -13.426472 -0.033693076 -0.043899598 -0.03276766 -0.024411971 -13.426472 0 648800 -13.426472 -13.426472 0.00976088 0.044003263 0.0070809307 -0.021801553 -13.426472 0 648900 -13.426472 -13.426472 0.0068106481 0.0054707823 0.0089474269 0.006013735 -13.426472 0 649000 -13.426472 -13.426472 0.0090467699 -0.0016288676 0.0061600227 0.022609155 -13.426472 0 649100 -13.426472 -13.426472 -4.3388846e-05 0.00073430535 -0.0011533583 0.00028888645 -13.426472 0 649199 -13.426472 -13.426472 -7.3895944e-06 3.2432511e-05 3.3386222e-05 -8.7987516e-05 -13.426472 0 Loop time of 4.54789 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4260057525 -13.4264718991 -13.4264718991 Force two-norm initial, final = 0.103233 5.82152e-07 Force max component initial, final = 0.101024 2.86113e-07 Final line search alpha, max atom move = 0.5 1.43057e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3979 | 4.3979 | 4.3979 | 0.0 | 96.70 Neigh | 0.019526 | 0.019526 | 0.019526 | 0.0 | 0.43 Comm | 0.033436 | 0.033436 | 0.033436 | 0.0 | 0.74 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.02 Other | | 0.09607 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 649199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649199 -13.421675 -13.421675 7.9605825 -2.0875976 0.80501174 25.164333 -13.421675 0 649200 -13.421691 -13.421691 -4.8185074 -6.2429564 -5.3365052 -2.8760606 -13.421691 0 649300 -13.421981 -13.421981 -1.8662358 -1.9176379 -2.1083008 -1.5727688 -13.421981 0 649400 -13.421983 -13.421983 -0.018940415 0.022339762 -0.014218116 -0.064942891 -13.421983 0 649500 -13.421983 -13.421983 -0.0016054371 -0.0036148464 0.0012863193 -0.0024877843 -13.421983 0 649600 -13.421983 -13.421983 0.002413845 0.0029090282 0.0012867246 0.0030457822 -13.421983 0 649700 -13.421983 -13.421983 -0.00042992281 -0.00012437881 -0.00056942565 -0.00059596398 -13.421983 0 649713 -13.421983 -13.421983 0.00043469025 0.00040931025 2.2249699e-05 0.0008725108 -13.421983 0 Loop time of 3.31713 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 = -13.4216745177 -13.4219832517 -13.4219832517 Force two-norm initial, final = 0.0836424 3.20579e-06 Force max component initial, final = 0.0818594 2.83828e-06 Final line search alpha, max atom move = 1 2.83828e-06 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1955 | 3.1955 | 3.1955 | 0.0 | 96.33 Neigh | 0.025351 | 0.025351 | 0.025351 | 0.0 | 0.76 Comm | 0.025271 | 0.025271 | 0.025271 | 0.0 | 0.76 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.02 Other | | 0.07029 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 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 : 649713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649713 -13.418367 -13.418367 5.9270793 -1.9380233 0.61520952 19.104052 -13.418367 0 649800 -13.418547 -13.418547 0.0080183073 0.2007466 0.001486856 -0.17817853 -13.418547 0 649900 -13.418549 -13.418549 -0.021379849 0.053279039 0.022562773 -0.13998136 -13.418549 0 650000 -13.418549 -13.418549 -0.018287848 -0.0076522462 -0.028504239 -0.01870706 -13.418549 0 650100 -13.418549 -13.418549 0.00059901827 9.8375236e-05 0.0011378209 0.00056085863 -13.418549 0 650200 -13.418549 -13.418549 0.0005044801 0.001082648 -0.0001128608 0.00054365311 -13.418549 0 650300 -13.418549 -13.418549 3.3311209e-06 -1.3162686e-06 8.2973701e-06 3.0122612e-06 -13.418549 0 650336 -13.418549 -13.418549 1.3356978e-06 2.4809616e-06 2.1335896e-07 1.3127729e-06 -13.418549 0 Loop time of 4.10753 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4183668817 -13.4185490107 -13.4185490107 Force two-norm initial, final = 0.0636219 9.17433e-09 Force max component initial, final = 0.062165 8.07526e-09 Final line search alpha, max atom move = 1 8.07526e-09 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9662 | 3.9662 | 3.9662 | 0.0 | 96.56 Neigh | 0.020895 | 0.020895 | 0.020895 | 0.0 | 0.51 Comm | 0.030831 | 0.030831 | 0.030831 | 0.0 | 0.75 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.02 Other | | 0.08871 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 650336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650336 -13.416039 -13.416039 4.1473553 -1.4062275 0.37661058 13.471683 -13.416039 0 650400 -13.416127 -13.416127 -0.13903389 -0.13543216 -0.18833021 -0.093339294 -13.416127 0 650500 -13.416128 -13.416128 -0.25684293 -0.48343922 -0.24374735 -0.043342223 -13.416128 0 650600 -13.416129 -13.416129 -0.086247155 -0.16158747 -0.00049230092 -0.096661695 -13.416129 0 650700 -13.41613 -13.41613 0.0013449926 0.016005898 -0.019354419 0.007383499 -13.41613 0 650800 -13.416131 -13.416131 0.010107266 0.022271045 0.0093414108 -0.0012906582 -13.416131 0 650900 -13.416131 -13.416131 -0.00068885157 -0.0021842728 0.0016022089 -0.0014844908 -13.416131 0 651000 -13.416131 -13.416131 -0.00036119095 -0.00050061495 -0.00028101904 -0.00030193885 -13.416131 0 651100 -13.416131 -13.416131 0.00019214372 0.00047450307 6.3502824e-05 3.842526e-05 -13.416131 0 651200 -13.416131 -13.416131 -3.3938146e-08 -2.6279149e-07 9.5485916e-08 6.5491131e-08 -13.416131 0 651300 -13.416131 -13.416131 -1.0629338e-10 -1.0041442e-10 -1.2485707e-10 -9.360864e-11 -13.416131 0 651315 -13.416131 -13.416131 2.0335007e-11 5.00894e-12 -2.4336467e-11 8.0332547e-11 -13.416131 0 Loop time of 6.40672 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4160393969 -13.4161306808 -13.4161306808 Force two-norm initial, final = 0.0448672 3.03893e-13 Force max component initial, final = 0.0438477 2.61467e-13 Final line search alpha, max atom move = 1 2.61467e-13 Iterations, force evaluations = 979 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2086 | 6.2086 | 6.2086 | 0.0 | 96.91 Neigh | 0.011851 | 0.011851 | 0.011851 | 0.0 | 0.18 Comm | 0.046562 | 0.046562 | 0.046562 | 0.0 | 0.73 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.02 Other | | 0.1384 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 651315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651315 -13.414673 -13.414673 2.6459759 -0.53219472 0.31145067 8.1586718 -13.414673 0 651400 -13.414706 -13.414706 -0.10528443 -0.072037559 -0.11346733 -0.13034841 -13.414706 0 651500 -13.414706 -13.414706 -0.019529423 -0.0012958514 -0.072765269 0.015472852 -13.414706 0 651600 -13.414706 -13.414706 -0.014165297 -3.1920526e-05 -0.051859388 0.0093954181 -13.414706 0 651700 -13.414706 -13.414706 0.00012034435 0.007874775 -0.0041623735 -0.0033513685 -13.414706 0 651800 -13.414706 -13.414706 -0.0012999166 -0.0044076233 -0.001204449 0.0017123225 -13.414706 0 651900 -13.414706 -13.414706 -0.0012323001 -0.00140027 -0.00094658668 -0.0013500435 -13.414706 0 652000 -13.414706 -13.414706 3.5956522e-05 -0.00011283076 0.00013987854 8.082179e-05 -13.414706 0 652021 -13.414706 -13.414706 3.4936471e-06 2.5506874e-06 5.8069843e-06 2.1232695e-06 -13.414706 0 Loop time of 4.47774 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.414673424 -13.4147063579 -13.4147063579 Force two-norm initial, final = 0.0270744 3.47719e-07 Force max component initial, final = 0.0265595 6.72725e-08 Final line search alpha, max atom move = 0.5 3.36362e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3414 | 4.3414 | 4.3414 | 0.0 | 96.96 Neigh | 0.0060453 | 0.0060453 | 0.0060453 | 0.0 | 0.14 Comm | 0.032515 | 0.032515 | 0.032515 | 0.0 | 0.73 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.02 Other | | 0.09686 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 652021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652021 -13.414245 -13.414245 0.82669462 -0.15308113 0.03507419 2.5980908 -13.414245 0 652100 -13.414248 -13.414248 -0.042000921 -0.10563603 -0.0071065041 -0.013260231 -13.414248 0 652200 -13.414248 -13.414248 0.0086099883 0.012115801 -0.015593714 0.029307878 -13.414248 0 652300 -13.414248 -13.414248 -0.00055644742 0.013971009 -0.0091540508 -0.0064863003 -13.414248 0 652400 -13.414248 -13.414248 -0.0072043677 -0.0045316619 -0.0038400782 -0.013241363 -13.414248 0 652500 -13.414248 -13.414248 0.00075368475 0.0014368462 -1.7352184e-05 0.00084156018 -13.414248 0 652600 -13.414248 -13.414248 -8.0266113e-07 5.382376e-05 -6.3612894e-05 7.381151e-06 -13.414248 0 652700 -13.414248 -13.414248 -1.5033239e-06 2.1923099e-06 -3.9682945e-06 -2.733987e-06 -13.414248 0 652800 -13.414248 -13.414248 2.2858451e-07 3.7330571e-07 4.5517037e-07 -1.4272255e-07 -13.414248 0 652835 -13.414248 -13.414248 1.0326549e-07 6.0303716e-08 6.9487976e-08 1.8000478e-07 -13.414248 0 Loop time of 5.26795 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4142446972 -13.4142481438 -13.4142481438 Force two-norm initial, final = 0.00861594 9.67816e-10 Force max component initial, final = 0.00845868 5.86048e-10 Final line search alpha, max atom move = 0.5 2.93024e-10 Iterations, force evaluations = 814 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1109 | 5.1109 | 5.1109 | 0.0 | 97.02 Neigh | 0.0033684 | 0.0033684 | 0.0033684 | 0.0 | 0.06 Comm | 0.038319 | 0.038319 | 0.038319 | 0.0 | 0.73 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.02 Other | | 0.1143 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652835 -13.414744 -13.414744 -0.8357563 0.26990078 0.0073903501 -2.78456 -13.414744 0 652900 -13.414748 -13.414748 -0.01257895 -0.046930096 -0.011588861 0.020782107 -13.414748 0 653000 -13.414748 -13.414748 0.0026209985 0.0050709055 0.0029567613 -0.00016467121 -13.414748 0 653100 -13.414748 -13.414748 0.0071546189 0.016072683 0.0072975781 -0.0019064044 -13.414748 0 653195 -13.414748 -13.414748 1.3690377e-07 1.3348225e-05 -2.1233664e-05 8.2961506e-06 -13.414748 0 Loop time of 2.31072 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4147440615 -13.4147479227 -13.4147479227 Force two-norm initial, final = 0.00925188 3.38395e-07 Force max component initial, final = 0.0090661 6.91311e-08 Final line search alpha, max atom move = 0.5 3.45656e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.242 | 2.242 | 2.242 | 0.0 | 97.03 Neigh | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.07 Comm | 0.016723 | 0.016723 | 0.016723 | 0.0 | 0.72 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.02 Other | | 0.04984 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653195 -13.416185 -13.416185 -2.4309354 0.73665002 -0.23603926 -7.7934171 -13.416185 0 653200 -13.416206 -13.416206 1.2687664 0.81902116 4.6837944 -1.6965163 -13.416206 0 653300 -13.416217 -13.416217 -0.1029751 -0.23092926 -0.26828537 0.19028934 -13.416217 0 653400 -13.416218 -13.416218 0.043643444 -0.06518066 -0.083829833 0.27994082 -13.416218 0 653500 -13.416218 -13.416218 0.026497128 0.020251746 0.0097143321 0.049525308 -13.416218 0 653600 -13.416218 -13.416218 0.0032384142 0.0014430217 -0.0058409911 0.014113212 -13.416218 0 653700 -13.416218 -13.416218 -0.00013382833 -0.00020981251 8.2559761e-05 -0.00027423223 -13.416218 0 653800 -13.416218 -13.416218 3.1907836e-06 3.303208e-06 1.9744508e-06 4.294692e-06 -13.416218 0 653802 -13.416218 -13.416218 -6.9080664e-08 -1.388274e-08 8.6762575e-08 -2.8012183e-07 -13.416218 0 Loop time of 3.90808 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4161852794 -13.4162178974 -13.4162178974 Force two-norm initial, final = 0.0259315 1.84888e-09 Force max component initial, final = 0.0253732 9.11998e-10 Final line search alpha, max atom move = 1 9.11998e-10 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7896 | 3.7896 | 3.7896 | 0.0 | 96.97 Neigh | 0.005302 | 0.005302 | 0.005302 | 0.0 | 0.14 Comm | 0.028382 | 0.028382 | 0.028382 | 0.0 | 0.73 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.02 Other | | 0.08401 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653802 -13.418578 -13.418578 -3.9967383 1.1668801 -0.37315853 -12.783937 -13.418578 0 653900 -13.418668 -13.418668 0.019222137 0.09126082 0.09143636 -0.12503077 -13.418668 0 654000 -13.418668 -13.418668 0.00028403603 0.00401641 0.0040385152 -0.0072028171 -13.418668 0 654100 -13.418668 -13.418668 -0.0036703841 0.0083787345 0.0082307882 -0.027620675 -13.418668 0 654200 -13.418668 -13.418668 0.00026780364 -0.00023542298 0.00060757369 0.0004312602 -13.418668 0 654300 -13.418668 -13.418668 1.5338497e-05 3.517005e-05 -1.3611161e-05 2.4456601e-05 -13.418668 0 654400 -13.418668 -13.418668 5.0805006e-07 1.7438893e-07 6.7567029e-07 6.7409097e-07 -13.418668 0 654500 -13.418668 -13.418668 3.1955807e-08 3.8898158e-08 9.5539663e-09 4.7415297e-08 -13.418668 0 654600 -13.418668 -13.418668 -3.8343578e-10 1.5692135e-08 -2.2531527e-08 5.6890853e-09 -13.418668 0 654700 -13.418668 -13.418668 -8.926474e-09 -1.2314062e-08 -5.4780939e-09 -8.987266e-09 -13.418668 0 654800 -13.418668 -13.418668 1.5527917e-09 1.0629329e-09 5.9593474e-09 -2.3639051e-09 -13.418668 0 654900 -13.418668 -13.418668 4.0460484e-10 2.1534898e-10 9.9366353e-10 4.8019997e-12 -13.418668 0 654926 -13.418668 -13.418668 -2.5800319e-10 -6.2947435e-10 1.4910722e-10 -2.9364245e-10 -13.418668 0 Loop time of 7.17471 on 1 procs for 1124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4185784192 -13.4186680057 -13.4186680057 Force two-norm initial, final = 0.0425232 2.34837e-12 Force max component initial, final = 0.0416165 2.04878e-12 Final line search alpha, max atom move = 1 2.04878e-12 Iterations, force evaluations = 1124 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9581 | 6.9581 | 6.9581 | 0.0 | 96.98 Neigh | 0.010782 | 0.010782 | 0.010782 | 0.0 | 0.15 Comm | 0.051602 | 0.051602 | 0.051602 | 0.0 | 0.72 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.02 Other | | 0.1527 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 654926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654926 -13.421953 -13.421953 -5.5470409 1.537194 -0.50959262 -17.668724 -13.421953 0 655000 -13.422126 -13.422126 0.41574112 0.79199037 1.186066 -0.730833 -13.422126 0 655100 -13.422127 -13.422127 -0.010548099 -0.063207977 -0.0054245694 0.036988248 -13.422127 0 655200 -13.422127 -13.422127 0.0034997301 0.017353177 0.0025953431 -0.0094493294 -13.422127 0 655300 -13.422127 -13.422127 -0.0028523604 -0.0053791011 -0.00079071372 -0.0023872663 -13.422127 0 655363 -13.422127 -13.422127 0.0017590943 0.0003198238 0.0034249791 0.0015324801 -13.422127 0 Loop time of 2.85914 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4219525767 -13.422127328 -13.422127328 Force two-norm initial, final = 0.058748 1.24085e-05 Force max component initial, final = 0.0575082 1.11451e-05 Final line search alpha, max atom move = 1 1.11451e-05 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7657 | 2.7657 | 2.7657 | 0.0 | 96.73 Neigh | 0.011091 | 0.011091 | 0.011091 | 0.0 | 0.39 Comm | 0.020981 | 0.020981 | 0.020981 | 0.0 | 0.73 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.02 Other | | 0.06079 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 655363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655363 -13.426351 -13.426351 -7.0166664 1.9038927 -0.66983586 -22.284056 -13.426351 0 655400 -13.426613 -13.426613 0.36915932 0.1016359 0.5285836 0.47725846 -13.426613 0 655500 -13.426636 -13.426636 0.017782459 -0.039545222 0.021679693 0.071212905 -13.426636 0 655600 -13.426637 -13.426637 0.046473244 0.12279329 0.10993744 -0.093311001 -13.426637 0 655700 -13.426637 -13.426637 -0.04395703 -0.0090841955 -0.059946057 -0.062840838 -13.426637 0 655800 -13.426637 -13.426637 0.0028267809 0.0064415933 0.011933303 -0.0098945541 -13.426637 0 655900 -13.426637 -13.426637 0.0037578884 0.020944521 -0.0014709385 -0.0081999173 -13.426637 0 656000 -13.426637 -13.426637 -0.0013656276 0.0062114833 0.0013268548 -0.011635221 -13.426637 0 656100 -13.426637 -13.426637 -0.00073466245 -0.0032402278 -0.00057518881 0.0016114293 -13.426637 0 656200 -13.426637 -13.426637 -0.0011705007 0.0010744095 -0.00085672966 -0.0037291818 -13.426637 0 656300 -13.426637 -13.426637 0.00029750364 0.00021530967 0.00020218252 0.00047501873 -13.426637 0 656400 -13.426637 -13.426637 -6.9316957e-05 -0.00014140138 -7.293807e-05 6.3885757e-06 -13.426637 0 656412 -13.426637 -13.426637 -5.0175921e-05 -9.9431444e-06 -5.7562142e-05 -8.3022476e-05 -13.426637 0 Loop time of 6.7021 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4263508936 -13.4266374729 -13.4266374729 Force two-norm initial, final = 0.0740999 3.55415e-07 Force max component initial, final = 0.0725121 2.70154e-07 Final line search alpha, max atom move = 1 2.70154e-07 Iterations, force evaluations = 1049 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4885 | 6.4885 | 6.4885 | 0.0 | 96.81 Neigh | 0.021409 | 0.021409 | 0.021409 | 0.0 | 0.32 Comm | 0.048603 | 0.048603 | 0.048603 | 0.0 | 0.73 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.02 Other | | 0.1422 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 656412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656412 -13.43181 -13.43181 -8.5377645 2.0368116 -0.7212245 -26.928881 -13.43181 0 656500 -13.432225 -13.432225 0.47003187 -0.67585886 1.1288377 0.95711675 -13.432225 0 656600 -13.432235 -13.432235 0.075616077 0.18548519 0.171472 -0.13010896 -13.432235 0 656700 -13.432235 -13.432235 0.005338556 0.047002147 0.010553346 -0.041539825 -13.432235 0 656800 -13.432235 -13.432235 -0.0013571855 -0.0081167757 -0.0085341324 0.012579352 -13.432235 0 656900 -13.432235 -13.432235 0.001220999 0.0036866618 0.0036046885 -0.0036283532 -13.432235 0 657000 -13.432235 -13.432235 -0.0010174563 -0.0020566681 -0.0019494354 0.00095373468 -13.432235 0 657100 -13.432235 -13.432235 0.00034099642 0.00051074303 0.00048689926 2.5346967e-05 -13.432235 0 657200 -13.432235 -13.432235 0.0003042803 8.0126741e-05 0.00053237514 0.00030033901 -13.432235 0 657209 -13.432235 -13.432235 -6.9518637e-05 -4.6286351e-05 -0.0003061865 0.00014391694 -13.432235 0 Loop time of 5.11402 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4318095621 -13.432235493 -13.432235493 Force two-norm initial, final = 0.0894554 1.11612e-06 Force max component initial, final = 0.0875988 9.95678e-07 Final line search alpha, max atom move = 1 9.95678e-07 Iterations, force evaluations = 797 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9237 | 4.9237 | 4.9237 | 0.0 | 96.28 Neigh | 0.039892 | 0.039892 | 0.039892 | 0.0 | 0.78 Comm | 0.039423 | 0.039423 | 0.039423 | 0.0 | 0.77 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.02 Other | | 0.11 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657209 -13.438345 -13.438345 -10.105407 1.9102926 -0.85040589 -31.376107 -13.438345 0 657300 -13.438917 -13.438917 0.11912221 0.099093424 -0.50276787 0.76104109 -13.438917 0 657400 -13.438932 -13.438932 0.00034520666 -0.0090240748 0.10147443 -0.091414735 -13.438932 0 657500 -13.438933 -13.438933 -0.0033905838 -0.12512509 -0.067713541 0.18266688 -13.438933 0 657600 -13.438933 -13.438933 0.020795264 -0.0099364022 0.058380559 0.013941636 -13.438933 0 657700 -13.438933 -13.438933 0.0031645214 0.014253697 -0.0056761362 0.00091600346 -13.438933 0 657800 -13.438933 -13.438933 0.003985851 -0.00049484658 0.0070803518 0.0053720477 -13.438933 0 657900 -13.438933 -13.438933 0.0032870008 0.005494556 0.00028648917 0.0040799573 -13.438933 0 658000 -13.438933 -13.438933 2.4349877e-05 8.3344503e-06 9.738005e-05 -3.266487e-05 -13.438933 0 658100 -13.438933 -13.438933 1.5427116e-05 1.7257493e-05 1.0400085e-05 1.8623771e-05 -13.438933 0 658200 -13.438933 -13.438933 -7.3248671e-08 -1.9661389e-07 -1.8847184e-06 1.8615863e-06 -13.438933 0 658300 -13.438933 -13.438933 1.0517357e-07 8.5249903e-08 1.592696e-07 7.1001202e-08 -13.438933 0 658400 -13.438933 -13.438933 4.8405309e-09 6.324627e-09 -3.8741765e-10 8.5843832e-09 -13.438933 0 658500 -13.438933 -13.438933 3.7885727e-09 6.9368745e-09 1.7117847e-09 2.7170589e-09 -13.438933 0 658600 -13.438933 -13.438933 4.8883854e-09 6.4202935e-09 8.3719018e-09 -1.2703904e-10 -13.438933 0 658606 -13.438933 -13.438933 3.6524779e-10 4.9696648e-10 2.077595e-10 3.9101738e-10 -13.438933 0 Loop time of 9.10694 on 1 procs for 1397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4383449813 -13.4389329251 -13.4389329251 Force two-norm initial, final = 0.104109 4.09323e-12 Force max component initial, final = 0.102027 1.61519e-12 Final line search alpha, max atom move = 1 1.61519e-12 Iterations, force evaluations = 1397 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8128 | 8.8128 | 8.8128 | 0.0 | 96.77 Neigh | 0.028562 | 0.028562 | 0.028562 | 0.0 | 0.31 Comm | 0.067472 | 0.067472 | 0.067472 | 0.0 | 0.74 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.02 Other | | 0.1963 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 658606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658606 -13.445941 -13.445941 -11.524844 1.583133 -0.95848058 -35.199183 -13.445941 0 658700 -13.446676 -13.446676 -0.30791698 0.1675099 -0.62331085 -0.46794998 -13.446676 0 658800 -13.446698 -13.446698 -0.054866572 -0.026454444 -0.1168378 -0.021307473 -13.446698 0 658900 -13.446698 -13.446698 -0.0073780168 -0.042867392 -0.0031333606 0.023866702 -13.446698 0 659000 -13.446698 -13.446698 -0.0018978878 -0.0013104852 -0.0028759991 -0.0015071792 -13.446698 0 659100 -13.446698 -13.446698 -0.00030624854 -0.00057007029 -0.00020166383 -0.00014701151 -13.446698 0 659200 -13.446698 -13.446698 -1.9910771e-06 -2.6061393e-06 -9.3625482e-07 -2.4308373e-06 -13.446698 0 659300 -13.446698 -13.446698 -1.0127713e-08 -1.4125744e-08 -7.0580777e-09 -9.1993182e-09 -13.446698 0 659400 -13.446698 -13.446698 2.6189961e-10 1.4589291e-09 8.5067589e-11 -7.5829784e-10 -13.446698 0 659483 -13.446698 -13.446698 6.5082831e-12 1.7246612e-10 -6.985222e-11 -8.3089051e-11 -13.446698 0 Loop time of 5.67346 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 = -13.4459408285 -13.446698176 -13.446698176 Force two-norm initial, final = 0.116696 1.42503e-12 Force max component initial, final = 0.114408 5.60246e-13 Final line search alpha, max atom move = 1 5.60246e-13 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4605 | 5.4605 | 5.4605 | 0.0 | 96.25 Neigh | 0.0458 | 0.0458 | 0.0458 | 0.0 | 0.81 Comm | 0.043662 | 0.043662 | 0.043662 | 0.0 | 0.77 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.02 Other | | 0.1224 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 50 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 : 659483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659483 -13.454486 -13.454486 -12.531833 1.3493415 -0.80730039 -38.137539 -13.454486 0 659500 -13.455258 -13.455258 -1.2100398 -0.93221841 -1.7829013 -0.91499959 -13.455258 0 659600 -13.455397 -13.455397 -0.0052195275 0.0028605544 -0.17798361 0.15946448 -13.455397 0 659700 -13.455398 -13.455398 -0.0047058863 0.061844617 0.041586089 -0.11754836 -13.455398 0 659800 -13.455398 -13.455398 -0.0027235137 -0.0047214353 -0.004049172 0.00060006605 -13.455398 0 659900 -13.455399 -13.455399 0.0023186232 0.01143483 0.018777625 -0.023256586 -13.455399 0 660000 -13.455399 -13.455399 0.012697321 0.011590823 0.010595 0.015906139 -13.455399 0 660100 -13.455399 -13.455399 -0.0012824979 -0.0055749425 -0.0046507274 0.0063781763 -13.455399 0 660200 -13.455399 -13.455399 3.3473227e-06 1.1225431e-05 5.7397534e-06 -6.9232161e-06 -13.455399 0 660217 -13.455399 -13.455399 5.0223963e-05 8.8379244e-05 6.7295763e-05 -5.003119e-06 -13.455399 0 Loop time of 4.84057 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4544860019 -13.4553985212 -13.4553985212 Force two-norm initial, final = 0.126369 3.61283e-07 Force max component initial, final = 0.123897 2.86935e-07 Final line search alpha, max atom move = 1 2.86935e-07 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6591 | 4.6591 | 4.6591 | 0.0 | 96.25 Neigh | 0.040213 | 0.040213 | 0.040213 | 0.0 | 0.83 Comm | 0.036928 | 0.036928 | 0.036928 | 0.0 | 0.76 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.02 Other | | 0.1033 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 660217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660217 -13.463715 -13.463715 -13.100337 0.62056589 -0.37549101 -39.546086 -13.463715 0 660300 -13.464705 -13.464705 -0.22504842 -0.056222041 -0.36940484 -0.24951837 -13.464705 0 660400 -13.464716 -13.464716 0.16981365 0.16239323 0.28187076 0.065176943 -13.464716 0 660500 -13.464716 -13.464716 -0.0023234321 -0.0026592233 -0.0023528245 -0.0019582485 -13.464716 0 660600 -13.464716 -13.464716 0.0011095575 0.0008131621 0.0014615506 0.0010539598 -13.464716 0 660700 -13.464716 -13.464716 2.6324843e-06 6.7857097e-05 6.5091134e-05 -0.00012505078 -13.464716 0 660800 -13.464716 -13.464716 3.9501741e-06 6.2785176e-06 8.9386559e-06 -3.3666512e-06 -13.464716 0 660900 -13.464716 -13.464716 4.2076366e-06 7.1855268e-06 6.8474547e-06 -1.4100716e-06 -13.464716 0 Loop time of 4.53009 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4637146287 -13.464716371 -13.464716371 Force two-norm initial, final = 0.130958 3.70225e-08 Force max component initial, final = 0.128404 2.33157e-08 Final line search alpha, max atom move = 1 2.33157e-08 Iterations, force evaluations = 683 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3533 | 4.3533 | 4.3533 | 0.0 | 96.10 Neigh | 0.043626 | 0.043626 | 0.043626 | 0.0 | 0.96 Comm | 0.035345 | 0.035345 | 0.035345 | 0.0 | 0.78 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.02 Other | | 0.09697 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 45 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 : 660900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660900 -13.473063 -13.473063 -12.884511 -0.53393229 0.30584804 -38.425449 -13.473063 0 661000 -13.474022 -13.474022 0.16759253 0.51262403 -0.17597723 0.1661308 -13.474022 0 661100 -13.474027 -13.474027 0.029976556 0.08752263 0.0043241919 -0.0019171529 -13.474027 0 661200 -13.474027 -13.474027 0.028777317 0.043064911 0.016271236 0.026995803 -13.474027 0 661300 -13.474028 -13.474028 -0.00084099459 -0.004166996 -0.0031990293 0.0048430415 -13.474028 0 661400 -13.474028 -13.474028 -0.0011524382 -0.0017668576 -0.00040630705 -0.00128415 -13.474028 0 661485 -13.474028 -13.474028 2.8102275e-05 -5.1562687e-06 2.5041653e-06 8.6958929e-05 -13.474028 0 Loop time of 3.78821 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4730632048 -13.4740275237 -13.4740275237 Force two-norm initial, final = 0.127269 4.20076e-07 Force max component initial, final = 0.124698 2.82222e-07 Final line search alpha, max atom move = 1 2.82222e-07 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6385 | 3.6385 | 3.6385 | 0.0 | 96.05 Neigh | 0.038879 | 0.038879 | 0.038879 | 0.0 | 1.03 Comm | 0.029444 | 0.029444 | 0.029444 | 0.0 | 0.78 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.02 Other | | 0.08059 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 661485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661485 -13.481606 -13.481606 -11.806312 -2.1559736 0.9677494 -34.230712 -13.481606 0 661500 -13.482244 -13.482244 -1.0627571 10.369345 -4.751461 -8.8061553 -13.482244 0 661600 -13.482365 -13.482365 0.022803572 0.15413908 -0.35195641 0.26622805 -13.482365 0 661700 -13.482367 -13.482367 0.0064290382 0.020216147 -0.041304418 0.040375386 -13.482367 0 661800 -13.482367 -13.482367 -0.044708671 -0.042121538 -0.025576545 -0.066427929 -13.482367 0 661900 -13.482367 -13.482367 0.00076481165 0.0010806515 0.0017864846 -0.00057270121 -13.482367 0 662000 -13.482367 -13.482367 0.00020962142 -0.00054127927 0.00093569102 0.00023445253 -13.482367 0 662100 -13.482367 -13.482367 -0.00019441236 -0.00029090047 -3.2682225e-05 -0.00025965437 -13.482367 0 662200 -13.482367 -13.482367 8.0413378e-06 1.1496456e-05 1.5016161e-05 -2.3886042e-06 -13.482367 0 662300 -13.482367 -13.482367 -8.522968e-06 -1.5986885e-06 1.2602972e-05 -3.6573188e-05 -13.482367 0 662400 -13.482367 -13.482367 -1.445748e-07 -1.5822392e-07 -1.3749542e-07 -1.3800505e-07 -13.482367 0 662500 -13.482367 -13.482367 5.2699013e-09 -8.9312469e-10 -3.8619117e-09 2.056474e-08 -13.482367 0 662583 -13.482367 -13.482367 -4.7073796e-10 -3.4487625e-10 -1.0805352e-10 -9.5928409e-10 -13.482367 0 Loop time of 7.03604 on 1 procs for 1098 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4816061393 -13.4823669584 -13.4823669584 Force two-norm initial, final = 0.113599 5.14061e-12 Force max component initial, final = 0.111029 3.11176e-12 Final line search alpha, max atom move = 1 3.11176e-12 Iterations, force evaluations = 1098 2193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7912 | 6.7912 | 6.7912 | 0.0 | 96.52 Neigh | 0.042325 | 0.042325 | 0.042325 | 0.0 | 0.60 Comm | 0.05249 | 0.05249 | 0.05249 | 0.0 | 0.75 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.02 Other | | 0.1486 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662583 -13.488105 -13.488105 -9.03847 -3.8277202 2.1107978 -25.398487 -13.488105 0 662600 -13.488457 -13.488457 -1.2704828 -0.32109563 -2.4771496 -1.0132032 -13.488457 0 662700 -13.488506 -13.488506 -0.026164078 -0.87284979 0.75657086 0.037786693 -13.488506 0 662800 -13.488516 -13.488516 0.034680132 -0.2638362 -0.43666433 0.80454093 -13.488516 0 662900 -13.488517 -13.488517 -0.049025318 -0.076741619 0.051140613 -0.12147495 -13.488517 0 663000 -13.488517 -13.488517 -0.028912724 -0.0025931967 -0.055079124 -0.029065851 -13.488517 0 663100 -13.488517 -13.488517 0.0036702752 0.0050812302 0.00095844952 0.0049711458 -13.488517 0 663200 -13.488517 -13.488517 -0.0060620988 -0.0078621845 -0.0090292909 -0.001294821 -13.488517 0 663289 -13.488517 -13.488517 8.5276782e-07 -2.8777876e-06 1.332545e-06 4.1035461e-06 -13.488517 0 Loop time of 4.61932 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4881045484 -13.488517248 -13.488517248 Force two-norm initial, final = 0.0852766 7.66265e-07 Force max component initial, final = 0.0823451 1.90548e-07 Final line search alpha, max atom move = 0.5 9.5274e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4525 | 4.4525 | 4.4525 | 0.0 | 96.39 Neigh | 0.033102 | 0.033102 | 0.033102 | 0.0 | 0.72 Comm | 0.034685 | 0.034685 | 0.034685 | 0.0 | 0.75 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.09807 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48357 ave 48357 max 48357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48357 Ave neighs/atom = 416.871 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 : 663289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663289 -13.491335 -13.491335 -4.4605015 -5.2698002 3.9458147 -12.057519 -13.491335 0 663300 -13.491404 -13.491404 -4.3816028 -11.073713 -1.6584744 -0.41262128 -13.491404 0 663400 -13.491426 -13.491426 0.16866797 0.46015688 -0.061556572 0.10740359 -13.491426 0 663500 -13.491427 -13.491427 0.013444845 0.059140744 -0.020350931 0.001544722 -13.491427 0 663600 -13.491427 -13.491427 -0.0090432831 -0.033217168 0.024429164 -0.018341845 -13.491427 0 663700 -13.491427 -13.491427 -0.0024663081 -0.0027261771 0.0011526805 -0.0058254276 -13.491427 0 663800 -13.491427 -13.491427 -0.0020906866 -0.0008916246 -0.0030053224 -0.0023751127 -13.491427 0 663835 -13.491427 -13.491427 -0.0001491357 -0.00012993746 -0.00030496233 -1.2507293e-05 -13.491427 0 Loop time of 3.47119 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4913352182 -13.4914268761 -13.4914268761 Force two-norm initial, final = 0.0452763 1.09059e-06 Force max component initial, final = 0.0390796 9.88171e-07 Final line search alpha, max atom move = 1 9.88171e-07 Iterations, force evaluations = 546 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3584 | 3.3584 | 3.3584 | 0.0 | 96.75 Neigh | 0.011963 | 0.011963 | 0.011963 | 0.0 | 0.34 Comm | 0.025679 | 0.025679 | 0.025679 | 0.0 | 0.74 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.02 Other | | 0.07445 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 663835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663835 -13.490774 -13.490774 0.75301778 -6.3392763 5.6891077 2.909222 -13.490774 0 663900 -13.490782 -13.490782 0.078998736 0.11944898 -0.054809078 0.1723563 -13.490782 0 664000 -13.490782 -13.490782 -0.0061584029 -0.019837903 0.0028778676 -0.001515173 -13.490782 0 664100 -13.490782 -13.490782 -1.0008501e-05 1.6051471e-05 0.00097962737 -0.0010257043 -13.490782 0 664195 -13.490782 -13.490782 -2.5193219e-08 -3.3998074e-06 2.3436678e-06 9.8055987e-07 -13.490782 0 Loop time of 2.33466 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4907737229 -13.4907819487 -13.4907819487 Force two-norm initial, final = 0.0292414 2.36533e-08 Force max component initial, final = 0.0205432 1.10194e-08 Final line search alpha, max atom move = 0.5 5.50972e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2668 | 2.2668 | 2.2668 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 0.72 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.02 Other | | 0.05071 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664195 -13.487066 -13.487066 5.6417466 -6.5808635 6.8732722 16.632831 -13.487066 0 664200 -13.487157 -13.487157 -15.584247 -24.919371 -5.7650517 -16.068318 -13.487157 0 664300 -13.487222 -13.487222 -0.15785127 -0.076348266 0.029282839 -0.42648838 -13.487222 0 664400 -13.487223 -13.487223 0.11468342 0.22127966 0.15358152 -0.030810925 -13.487223 0 664500 -13.487223 -13.487223 -0.021274687 0.016456265 -0.067201231 -0.013079096 -13.487223 0 664600 -13.487224 -13.487224 0.02122269 0.018040815 0.032352589 0.013274666 -13.487224 0 664700 -13.487224 -13.487224 -0.00011174042 -0.00034890068 1.6504053e-05 -2.8246387e-06 -13.487224 0 664770 -13.487224 -13.487224 -0.00013206674 0.0002890881 -0.00071045451 2.5166172e-05 -13.487224 0 Loop time of 3.6744 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 = -13.4870662364 -13.4872235417 -13.4872235417 Force two-norm initial, final = 0.0630939 2.62945e-06 Force max component initial, final = 0.053902 2.30247e-06 Final line search alpha, max atom move = 1 2.30247e-06 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5534 | 3.5534 | 3.5534 | 0.0 | 96.71 Neigh | 0.01429 | 0.01429 | 0.01429 | 0.0 | 0.39 Comm | 0.027222 | 0.027222 | 0.027222 | 0.0 | 0.74 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.02 Other | | 0.0788 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48309 ave 48309 max 48309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48309 Ave neighs/atom = 416.457 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 : 664770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664770 -13.481535 -13.481535 8.4058219 -6.7768679 7.1819463 24.812387 -13.481535 0 664800 -13.481846 -13.481846 0.63032117 1.4284391 0.88400589 -0.42148149 -13.481846 0 664900 -13.481877 -13.481877 0.004074188 -0.33138271 0.13009676 0.21350852 -13.481877 0 665000 -13.481878 -13.481878 -0.03748142 -0.0086281658 -0.10221494 -0.0016011508 -13.481878 0 665100 -13.481878 -13.481878 -0.071987873 0.043943247 -0.091168285 -0.16873858 -13.481878 0 665200 -13.481879 -13.481879 0.031310932 0.053862575 -0.019707493 0.059777714 -13.481879 0 665300 -13.481879 -13.481879 0.0011536024 0.0061729229 -0.00066651842 -0.0020455972 -13.481879 0 665400 -13.481879 -13.481879 -0.0022032534 -0.0015093107 -0.0041831147 -0.00091733486 -13.481879 0 665477 -13.481879 -13.481879 0.00014101274 0.00013369513 0.00013915117 0.00015019191 -13.481879 0 Loop time of 4.54502 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4815351155 -13.4818789351 -13.4818789351 Force two-norm initial, final = 0.0882101 1.14443e-06 Force max component initial, final = 0.0804238 4.86779e-07 Final line search alpha, max atom move = 0.5 2.4339e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3851 | 4.3851 | 4.3851 | 0.0 | 96.48 Neigh | 0.027498 | 0.027498 | 0.027498 | 0.0 | 0.61 Comm | 0.034266 | 0.034266 | 0.034266 | 0.0 | 0.75 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.09724 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665477 -13.475414 -13.475414 10.121741 -5.7377905 6.8832096 29.219804 -13.475414 0 665500 -13.475811 -13.475811 7.1637467 6.4316241 11.944118 3.115498 -13.475811 0 665600 -13.475856 -13.475856 0.15523922 0.21522529 -0.23188421 0.48237659 -13.475856 0 665700 -13.475858 -13.475858 0.030928193 0.27369667 -0.059476596 -0.1214355 -13.475858 0 665800 -13.475859 -13.475859 0.04436765 0.10680356 -0.21910857 0.24540795 -13.475859 0 665900 -13.475861 -13.475861 0.00017415993 0.0032863778 0.0002685196 -0.0030324176 -13.475861 0 666000 -13.475861 -13.475861 0.0043392446 0.0047739585 0.0035970721 0.0046467032 -13.475861 0 666100 -13.475861 -13.475861 2.0384743e-05 -0.00045273041 -0.00017870025 0.00069258489 -13.475861 0 666124 -13.475861 -13.475861 -0.0013347702 -0.00090108576 -0.00071694997 -0.0023862749 -13.475861 0 Loop time of 4.22795 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 = -13.4754139314 -13.4758606538 -13.4758606538 Force two-norm initial, final = 0.100973 8.6993e-06 Force max component initial, final = 0.0947345 7.73615e-06 Final line search alpha, max atom move = 1 7.73615e-06 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0813 | 4.0813 | 4.0813 | 0.0 | 96.53 Neigh | 0.023668 | 0.023668 | 0.023668 | 0.0 | 0.56 Comm | 0.031717 | 0.031717 | 0.031717 | 0.0 | 0.75 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.02 Other | | 0.0904 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 666124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666124 -13.469538 -13.469538 9.7335224 -5.3199944 6.0600351 28.460527 -13.469538 0 666200 -13.46996 -13.46996 -0.0027820039 -0.01186701 -0.24046732 0.24398831 -13.46996 0 666300 -13.469965 -13.469965 -0.16445966 -0.16887313 -0.033506428 -0.29099943 -13.469965 0 666400 -13.469966 -13.469966 0.023935107 -0.012267759 0.044960922 0.039112158 -13.469966 0 666500 -13.469966 -13.469966 -0.0078115269 -0.0074938845 -0.0083116778 -0.0076290183 -13.469966 0 666600 -13.469966 -13.469966 -0.00011840608 -0.0070893747 0.0021767508 0.0045574056 -13.469966 0 666700 -13.469966 -13.469966 5.5794478e-05 -0.00024675918 0.0011850378 -0.00077089514 -13.469966 0 666800 -13.469966 -13.469966 0.0001980794 0.00014804458 0.00031129587 0.00013489776 -13.469966 0 666837 -13.469966 -13.469966 3.1448381e-05 7.9772902e-05 1.4499391e-05 7.2849135e-08 -13.469966 0 Loop time of 4.61611 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4695383323 -13.4699659248 -13.4699659248 Force two-norm initial, final = 0.0978064 3.46984e-07 Force max component initial, final = 0.0923026 2.5883e-07 Final line search alpha, max atom move = 0.5 1.29415e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4565 | 4.4565 | 4.4565 | 0.0 | 96.54 Neigh | 0.025956 | 0.025956 | 0.025956 | 0.0 | 0.56 Comm | 0.034333 | 0.034333 | 0.034333 | 0.0 | 0.74 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.02 Other | | 0.09837 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 666837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666837 -13.46435 -13.46435 8.844873 -4.2833917 5.1224636 25.695547 -13.46435 0 666900 -13.464687 -13.464687 -0.4671979 -0.60154382 -0.19338722 -0.60666266 -13.464687 0 667000 -13.464695 -13.464695 0.12067663 -0.022213465 0.085461667 0.29878168 -13.464695 0 667100 -13.464696 -13.464696 0.046966699 0.032248557 0.062015484 0.046636057 -13.464696 0 667200 -13.464696 -13.464696 -0.15644396 -0.19039241 -0.16497094 -0.11396853 -13.464696 0 667300 -13.464696 -13.464696 0.014310008 0.027544563 -0.0060114649 0.021396925 -13.464696 0 667400 -13.464696 -13.464696 0.00019442325 0.00036983496 -0.00074360495 0.00095703974 -13.464696 0 667500 -13.464696 -13.464696 -0.00039552643 -0.0018172386 -0.0018296681 0.0024603274 -13.464696 0 667543 -13.464696 -13.464696 -1.7049056e-06 -1.0790904e-06 -2.4756953e-06 -1.559931e-06 -13.464696 0 Loop time of 4.55403 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4643500529 -13.4646957493 -13.4646957493 Force two-norm initial, final = 0.0877936 3.06156e-07 Force max component initial, final = 0.0833619 7.47962e-08 Final line search alpha, max atom move = 0.5 3.73981e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3969 | 4.3969 | 4.3969 | 0.0 | 96.55 Neigh | 0.025703 | 0.025703 | 0.025703 | 0.0 | 0.56 Comm | 0.033806 | 0.033806 | 0.033806 | 0.0 | 0.74 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.02 Other | | 0.09667 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 667543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667543 -13.460089 -13.460089 7.3788163 -3.456276 4.1107729 21.481952 -13.460089 0 667600 -13.460319 -13.460319 0.28816469 0.37771703 0.27885132 0.20792571 -13.460319 0 667700 -13.460329 -13.460329 -0.015421682 -0.023882202 -0.030106084 0.0077232402 -13.460329 0 667800 -13.460329 -13.460329 0.0053915038 0.0087763543 0.0063502018 0.0010479555 -13.460329 0 667900 -13.460329 -13.460329 3.0508338e-06 9.7007206e-05 -0.00011199256 2.4137859e-05 -13.460329 0 667913 -13.460329 -13.460329 9.0110851e-06 -0.00014116883 0.00016777967 4.224072e-07 -13.460329 0 Loop time of 2.48055 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4600890806 -13.4603294674 -13.4603294674 Force two-norm initial, final = 0.0732166 1.03822e-06 Force max component initial, final = 0.0697128 5.44596e-07 Final line search alpha, max atom move = 0.5 2.72298e-07 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3887 | 2.3887 | 2.3887 | 0.0 | 96.30 Neigh | 0.02003 | 0.02003 | 0.02003 | 0.0 | 0.81 Comm | 0.018501 | 0.018501 | 0.018501 | 0.0 | 0.75 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.02 Other | | 0.05281 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 667913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667913 -13.45686 -13.45686 5.5955561 -2.5520679 3.0468573 16.291879 -13.45686 0 668000 -13.457 -13.457 0.018823353 0.00069131425 0.012184523 0.04359422 -13.457 0 668100 -13.457001 -13.457001 0.0077401019 -0.007427895 0.0026962067 0.027951994 -13.457001 0 668200 -13.457001 -13.457001 0.077586392 0.067605446 0.12904101 0.036112725 -13.457001 0 668300 -13.457001 -13.457001 -0.0044631891 -0.045230374 0.031126253 0.00071455395 -13.457001 0 668400 -13.457001 -13.457001 -9.2870192e-05 0.019383443 -0.020457366 0.00079531269 -13.457001 0 668500 -13.457001 -13.457001 0.0042338948 0.0041604983 0.01620164 -0.0076604539 -13.457001 0 668600 -13.457001 -13.457001 -0.010152068 -0.015029668 -0.0084051293 -0.007021407 -13.457001 0 668700 -13.457001 -13.457001 0.0033699656 0.0041517105 0.0044091844 0.0015490018 -13.457001 0 668800 -13.457001 -13.457001 -0.00081742128 -0.00080503721 -0.0010497542 -0.00059747246 -13.457001 0 668900 -13.457001 -13.457001 0.00027952841 0.00035910246 0.00023792695 0.00024155581 -13.457001 0 668971 -13.457001 -13.457001 1.1816259e-08 1.0283436e-07 -9.516588e-08 2.7780295e-08 -13.457001 0 Loop time of 6.87648 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4568604856 -13.45700069 -13.45700069 Force two-norm initial, final = 0.0554607 6.35413e-08 Force max component initial, final = 0.0528835 1.3755e-08 Final line search alpha, max atom move = 0.5 6.87752e-09 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6643 | 6.6643 | 6.6643 | 0.0 | 96.91 Neigh | 0.012014 | 0.012014 | 0.012014 | 0.0 | 0.17 Comm | 0.050043 | 0.050043 | 0.050043 | 0.0 | 0.73 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.02 Other | | 0.1488 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 668971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668971 -13.454708 -13.454708 3.6424596 -1.6255467 1.8266889 10.726237 -13.454708 0 669000 -13.454766 -13.454766 0.12611986 0.10885101 0.1804456 0.089062961 -13.454766 0 669100 -13.454771 -13.454771 -0.069129067 -0.09300908 -0.10253945 -0.011838671 -13.454771 0 669200 -13.454771 -13.454771 -0.049081421 -0.038190987 -0.023387258 -0.085666019 -13.454771 0 669300 -13.454771 -13.454771 -0.01868711 0.0040412718 0.020962212 -0.081064812 -13.454771 0 669400 -13.454771 -13.454771 0.0018884109 -0.003509913 0.0022712672 0.0069038786 -13.454771 0 669500 -13.454771 -13.454771 0.0012080875 0.00027875796 0.0013508987 0.0019946059 -13.454771 0 669514 -13.454771 -13.454771 0.0033672515 0.0046997105 0.0041164187 0.0012856251 -13.454771 0 Loop time of 3.42677 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 = -13.4547083533 -13.4547711607 -13.4547711607 Force two-norm initial, final = 0.0364045 2.09091e-05 Force max component initial, final = 0.0348243 1.52607e-05 Final line search alpha, max atom move = 1 1.52607e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3177 | 3.3177 | 3.3177 | 0.0 | 96.82 Neigh | 0.00931 | 0.00931 | 0.00931 | 0.0 | 0.27 Comm | 0.025369 | 0.025369 | 0.025369 | 0.0 | 0.74 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.02 Other | | 0.07364 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 669514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669514 -13.453656 -13.453656 1.5988463 -1.124184 0.79718264 5.1235402 -13.453656 0 669600 -13.45367 -13.45367 -0.084507308 -0.081406137 -0.087009598 -0.085106188 -13.45367 0 669700 -13.453671 -13.453671 -0.0011572676 0.0053628596 0.0054130017 -0.014247664 -13.453671 0 669800 -13.453671 -13.453671 -0.0010219459 -0.0078861493 -0.007134961 0.011955273 -13.453671 0 669900 -13.453671 -13.453671 -0.0010801454 -0.00043711457 -0.0027944428 -8.8788389e-06 -13.453671 0 669978 -13.453671 -13.453671 -2.6914287e-06 2.4535568e-06 3.6947131e-05 -4.7474974e-05 -13.453671 0 Loop time of 2.91845 on 1 procs for 464 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4536555592 -13.4536705339 -13.4536705339 Force two-norm initial, final = 0.0175667 5.97541e-07 Force max component initial, final = 0.0166366 1.54154e-07 Final line search alpha, max atom move = 0.5 7.70771e-08 Iterations, force evaluations = 464 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8285 | 2.8285 | 2.8285 | 0.0 | 96.92 Neigh | 0.0055332 | 0.0055332 | 0.0055332 | 0.0 | 0.19 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 0.73 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.02 Other | | 0.06264 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 669978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669978 -13.453707 -13.453707 0.061666321 0.051058706 0.11057687 0.023363391 -13.453707 0 670000 -13.453707 -13.453707 -0.00035251231 -0.001172218 -0.0017181213 0.0018328024 -13.453707 0 670100 -13.453707 -13.453707 -2.082718e-05 -0.00010025616 -0.00016470582 0.00020248044 -13.453707 0 670200 -13.453707 -13.453707 6.0097831e-06 -3.0367426e-05 -5.8149506e-05 0.00010654628 -13.453707 0 670300 -13.453707 -13.453707 5.9993539e-07 -1.132706e-06 -2.5424765e-06 5.4749886e-06 -13.453707 0 670333 -13.453707 -13.453707 2.4756708e-10 -6.5057871e-08 6.5472219e-08 3.2835305e-10 -13.453707 0 Loop time of 2.33555 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4537071527 -13.4537071563 -13.4537071563 Force two-norm initial, final = 0.000407269 1.72301e-09 Force max component initial, final = 0.000359075 3.18494e-10 Final line search alpha, max atom move = 0.5 1.59247e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2678 | 2.2678 | 2.2678 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016804 | 0.016804 | 0.016804 | 0.0 | 0.72 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.02 Other | | 0.05047 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670333 -13.454865 -13.454865 -1.6717188 1.1500878 -0.81791069 -5.3473334 -13.454865 0 670400 -13.454881 -13.454881 0.040864728 -0.034897052 0.16170654 -0.0042153011 -13.454881 0 670500 -13.454881 -13.454881 -0.086749206 -0.12442454 -0.076356889 -0.059466188 -13.454881 0 670600 -13.454881 -13.454881 0.012646489 0.0076099231 0.026653361 0.0036761824 -13.454881 0 670700 -13.454881 -13.454881 0.014261835 0.033552311 0.014620354 -0.0053871604 -13.454881 0 670800 -13.454881 -13.454881 -0.00040935209 -0.0011454704 -0.0016134071 0.0015308212 -13.454881 0 670900 -13.454881 -13.454881 -2.2435225e-06 -6.1156437e-06 -3.0705619e-06 2.4556381e-06 -13.454881 0 671000 -13.454881 -13.454881 -1.5053758e-07 -3.3048772e-07 -4.8996335e-07 3.6883834e-07 -13.454881 0 671041 -13.454881 -13.454881 4.5830041e-07 4.6250434e-07 4.6383225e-07 4.4856464e-07 -13.454881 0 Loop time of 4.65555 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 = -13.4548651022 -13.4548813171 -13.4548813171 Force two-norm initial, final = 0.0182935 2.58667e-09 Force max component initial, final = 0.0173643 1.50611e-09 Final line search alpha, max atom move = 1 1.50611e-09 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5182 | 4.5182 | 4.5182 | 0.0 | 97.05 Neigh | 0.0033338 | 0.0033338 | 0.0033338 | 0.0 | 0.07 Comm | 0.033246 | 0.033246 | 0.033246 | 0.0 | 0.71 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.02 Other | | 0.09987 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 671041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671041 -13.457122 -13.457122 -3.6857754 1.5363925 -1.9012635 -10.692455 -13.457122 0 671100 -13.457185 -13.457185 -0.37153011 -0.53750506 -0.60811669 0.031031424 -13.457185 0 671200 -13.457186 -13.457186 0.00539506 0.12587895 -0.038371326 -0.071322446 -13.457186 0 671300 -13.457186 -13.457186 0.0070802899 0.021118597 -0.011671888 0.01179416 -13.457186 0 671400 -13.457186 -13.457186 -0.0032992167 -0.00026264194 -0.0050239187 -0.0046110894 -13.457186 0 671500 -13.457186 -13.457186 -0.0011403029 0.00028767518 -0.0031947304 -0.00051385348 -13.457186 0 671600 -13.457186 -13.457186 -9.7826067e-05 3.5798961e-05 -0.00022724101 -0.00010203615 -13.457186 0 671700 -13.457186 -13.457186 -3.870257e-05 7.6601576e-06 -6.4605115e-05 -5.9162753e-05 -13.457186 0 671747 -13.457186 -13.457186 -1.4854409e-09 1.5103951e-07 -5.1405992e-08 -1.0408984e-07 -13.457186 0 Loop time of 4.60036 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4571220809 -13.4571860597 -13.4571860597 Force two-norm initial, final = 0.0362612 9.76531e-09 Force max component initial, final = 0.0347193 2.19721e-09 Final line search alpha, max atom move = 0.5 1.09861e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4582 | 4.4582 | 4.4582 | 0.0 | 96.91 Neigh | 0.007946 | 0.007946 | 0.007946 | 0.0 | 0.17 Comm | 0.033485 | 0.033485 | 0.033485 | 0.0 | 0.73 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.02 Other | | 0.09983 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 671747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671747 -13.460448 -13.460448 -5.2065674 2.4412802 -2.7546868 -15.306296 -13.460448 0 671800 -13.460577 -13.460577 0.016238672 -0.02816038 -0.34560301 0.42247941 -13.460577 0 671900 -13.460583 -13.460583 0.065343242 0.29486883 -0.37220656 0.27336745 -13.460583 0 672000 -13.460585 -13.460585 0.059809658 -0.07099388 0.076673653 0.1737492 -13.460585 0 672100 -13.460585 -13.460585 0.043717625 -0.085741609 0.29401292 -0.077118436 -13.460585 0 672200 -13.460585 -13.460585 0.019621207 0.023401651 0.026182234 0.0092797375 -13.460585 0 672300 -13.460585 -13.460585 0.013040506 0.021481872 0.014578147 0.0030614979 -13.460585 0 672400 -13.460585 -13.460585 0.0056672485 0.0052738002 0.006609048 0.0051188972 -13.460585 0 672500 -13.460585 -13.460585 -0.0004692024 -0.00035119927 -0.00058140616 -0.00047500175 -13.460585 0 672600 -13.460585 -13.460585 0.00010125504 -0.00024603112 0.000238876 0.00031092023 -13.460585 0 672700 -13.460585 -13.460585 5.3793102e-05 8.2235992e-05 7.6934426e-05 2.2088869e-06 -13.460585 0 672800 -13.460585 -13.460585 -1.8774528e-06 -1.0441528e-06 2.9778004e-07 -4.8859857e-06 -13.460585 0 672900 -13.460585 -13.460585 9.2332593e-07 -7.6711836e-07 -1.0125659e-06 4.549662e-06 -13.460585 0 672941 -13.460585 -13.460585 -1.7229436e-06 -7.7031691e-07 -1.1154585e-06 -3.2830553e-06 -13.460585 0 Loop time of 7.68022 on 1 procs for 1194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4604484464 -13.4605848805 -13.4605848805 Force two-norm initial, final = 0.0520653 1.16144e-08 Force max component initial, final = 0.0496938 1.0659e-08 Final line search alpha, max atom move = 1 1.0659e-08 Iterations, force evaluations = 1194 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4407 | 7.4407 | 7.4407 | 0.0 | 96.88 Neigh | 0.018008 | 0.018008 | 0.018008 | 0.0 | 0.23 Comm | 0.055706 | 0.055706 | 0.055706 | 0.0 | 0.73 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.02 Other | | 0.1642 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 672941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672941 -13.46479 -13.46479 -6.7432888 3.0701175 -3.6864304 -19.613553 -13.46479 0 673000 -13.465012 -13.465012 -0.089416594 -0.26211697 -0.056683365 0.050550555 -13.465012 0 673100 -13.465018 -13.465018 -0.037315155 -0.032275272 -0.086634438 0.0069642439 -13.465018 0 673200 -13.465018 -13.465018 0.0046055883 0.029179395 -0.024140485 0.0087778555 -13.465018 0 673300 -13.465018 -13.465018 0.016367239 0.026564011 0.010358914 0.012178791 -13.465018 0 673400 -13.465018 -13.465018 0.0032838546 0.009737992 0.014140919 -0.014027348 -13.465018 0 673500 -13.465018 -13.465018 -0.0061083595 -0.0093908316 0.0036262942 -0.012560541 -13.465018 0 673600 -13.465018 -13.465018 -0.010125869 -0.0061543479 -0.015293682 -0.0089295765 -13.465018 0 673700 -13.465018 -13.465018 0.0036267484 0.0040650145 0.0011872947 0.005627936 -13.465018 0 673800 -13.465018 -13.465018 -2.3720077e-05 -0.00019724835 -0.0001440332 0.00027012132 -13.465018 0 673900 -13.465018 -13.465018 -4.9800801e-05 -5.6342503e-05 -5.3079008e-05 -3.9980892e-05 -13.465018 0 673998 -13.465018 -13.465018 -2.1794782e-08 2.0445741e-06 -2.8366011e-06 7.2664268e-07 -13.465018 0 Loop time of 6.78776 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4647899114 -13.4650183563 -13.4650183563 Force two-norm initial, final = 0.0667745 8.86864e-08 Force max component initial, final = 0.0636652 1.83638e-08 Final line search alpha, max atom move = 0.5 9.18192e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5729 | 6.5729 | 6.5729 | 0.0 | 96.83 Neigh | 0.019676 | 0.019676 | 0.019676 | 0.0 | 0.29 Comm | 0.04931 | 0.04931 | 0.04931 | 0.0 | 0.73 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.02 Other | | 0.1445 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 673998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673998 -13.470017 -13.470017 -7.8720381 3.9128208 -4.5055654 -23.02337 -13.470017 0 674000 -13.470033 -13.470033 -2.2704958 -3.1197244 -3.0052938 -0.68646933 -13.470033 0 674100 -13.470337 -13.470337 0.027364639 0.24119296 -0.47986444 0.3207654 -13.470337 0 674200 -13.470339 -13.470339 0.016867313 0.073381152 -0.010961886 -0.011817326 -13.470339 0 674300 -13.470339 -13.470339 0.0052986264 0.01318352 -0.0013545916 0.0040669504 -13.470339 0 674400 -13.470339 -13.470339 -0.00086888137 -6.2323461e-05 -0.0012211616 -0.0013231591 -13.470339 0 674500 -13.470339 -13.470339 -0.0014721133 -0.0020776587 -0.0008239775 -0.0015147038 -13.470339 0 674600 -13.470339 -13.470339 -1.4299232e-06 -2.6733254e-06 2.1597181e-06 -3.7761622e-06 -13.470339 0 674700 -13.470339 -13.470339 -3.262614e-07 3.4233028e-07 -1.4358003e-06 1.1468576e-07 -13.470339 0 674704 -13.470339 -13.470339 4.3185296e-09 8.271072e-09 4.1395945e-09 5.449224e-10 -13.470339 0 Loop time of 4.62584 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4700165689 -13.4703390725 -13.4703390725 Force two-norm initial, final = 0.0786512 1.65545e-09 Force max component initial, final = 0.0747143 3.61275e-10 Final line search alpha, max atom move = 0.5 1.80638e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4564 | 4.4564 | 4.4564 | 0.0 | 96.34 Neigh | 0.033939 | 0.033939 | 0.033939 | 0.0 | 0.73 Comm | 0.035406 | 0.035406 | 0.035406 | 0.0 | 0.77 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.02 Other | | 0.09914 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 36 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 : 674704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674704 -13.475875 -13.475875 -8.5948832 4.6511316 -5.2710436 -25.164738 -13.475875 0 674800 -13.476266 -13.476266 -0.50410497 -1.9355502 -0.53299807 0.95623334 -13.476266 0 674900 -13.476267 -13.476267 0.08629882 0.092182973 0.13677135 0.029942135 -13.476267 0 675000 -13.476268 -13.476268 0.024147527 0.010565458 0.032276481 0.029600641 -13.476268 0 675100 -13.476268 -13.476268 -0.025849806 -0.079504413 -0.035756017 0.037711011 -13.476268 0 675200 -13.476268 -13.476268 -0.0073894962 -0.011234526 -0.0099873058 -0.00094665677 -13.476268 0 675300 -13.476268 -13.476268 -0.00018301367 -0.00016282145 -0.00027385461 -0.00011236497 -13.476268 0 675400 -13.476268 -13.476268 -1.4612453e-05 -1.9983757e-05 -5.2499152e-05 2.8645551e-05 -13.476268 0 675408 -13.476268 -13.476268 2.7960257e-06 3.8773173e-06 3.9725382e-06 5.3822147e-07 -13.476268 0 Loop time of 4.64106 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.475874562 -13.4762680222 -13.4762680222 Force two-norm initial, final = 0.0863889 4.01506e-08 Force max component initial, final = 0.081639 1.28844e-08 Final line search alpha, max atom move = 0.5 6.4422e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.485 | 4.485 | 4.485 | 0.0 | 96.64 Neigh | 0.021096 | 0.021096 | 0.021096 | 0.0 | 0.45 Comm | 0.034474 | 0.034474 | 0.034474 | 0.0 | 0.74 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.02 Other | | 0.0995 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 22 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 : 675408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675408 -13.481891 -13.481891 -8.9089938 5.0408032 -6.037853 -25.729932 -13.481891 0 675500 -13.482294 -13.482294 0.28995585 0.31981386 0.45195426 0.098099431 -13.482294 0 675600 -13.482297 -13.482297 -0.079764164 0.011573459 -0.15827624 -0.09258971 -13.482297 0 675700 -13.482298 -13.482298 0.09214718 0.030231729 0.18306691 0.063142905 -13.482298 0 675800 -13.482298 -13.482298 -0.0033337176 -0.0013434095 -0.0057970625 -0.0028606809 -13.482298 0 675900 -13.482298 -13.482298 -5.5509736e-06 0.0052721877 -0.005059619 -0.00022922163 -13.482298 0 676000 -13.482298 -13.482298 0.0018135797 0.0042459076 -0.0014846054 0.0026794369 -13.482298 0 676100 -13.482298 -13.482298 -0.00059245847 0.00043786687 -0.0011209965 -0.0010942458 -13.482298 0 676200 -13.482298 -13.482298 -0.0014158392 -0.00083022396 -0.0014761128 -0.0019411808 -13.482298 0 676300 -13.482298 -13.482298 -0.000848346 -0.00041873644 -0.00085385396 -0.0012724476 -13.482298 0 676372 -13.482298 -13.482298 -7.1563189e-06 -4.6038982e-05 -1.4107137e-05 3.8677163e-05 -13.482298 0 Loop time of 6.29208 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4818905293 -13.482297712 -13.482297712 Force two-norm initial, final = 0.0888794 2.20728e-07 Force max component initial, final = 0.083446 1.4924e-07 Final line search alpha, max atom move = 1 1.4924e-07 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0801 | 6.0801 | 6.0801 | 0.0 | 96.63 Neigh | 0.028659 | 0.028659 | 0.028659 | 0.0 | 0.46 Comm | 0.047098 | 0.047098 | 0.047098 | 0.0 | 0.75 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.02 Other | | 0.1349 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 676372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676372 -13.487287 -13.487287 -7.5843051 5.7445694 -6.3561168 -22.141368 -13.487287 0 676400 -13.487554 -13.487554 -0.62435303 -1.3351266 -0.84082201 0.30288956 -13.487554 0 676500 -13.4876 -13.4876 0.13370991 0.31235189 0.21384879 -0.12507095 -13.4876 0 676600 -13.4876 -13.4876 0.007053251 0.00116527 0.010203232 0.0097912509 -13.4876 0 676700 -13.4876 -13.4876 -0.0024316303 -0.0042849853 -0.0025775417 -0.00043236381 -13.4876 0 676800 -13.4876 -13.4876 -0.0061423802 -0.0061045946 -0.0066097432 -0.0057128029 -13.4876 0 676900 -13.4876 -13.4876 -0.001032628 -0.0015259311 0.00029749679 -0.0018694496 -13.4876 0 677000 -13.4876 -13.4876 -6.5259314e-05 9.714385e-06 -0.00015291713 -5.2575201e-05 -13.4876 0 677083 -13.4876 -13.4876 -7.9354206e-08 -1.3417512e-05 1.6759391e-05 -3.5799414e-06 -13.4876 0 Loop time of 4.63743 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4872867246 -13.487600137 -13.487600137 Force two-norm initial, final = 0.0784085 8.29443e-08 Force max component initial, final = 0.0717846 5.43276e-08 Final line search alpha, max atom move = 0.5 2.71638e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.476 | 4.476 | 4.476 | 0.0 | 96.52 Neigh | 0.026562 | 0.026562 | 0.026562 | 0.0 | 0.57 Comm | 0.034678 | 0.034678 | 0.034678 | 0.0 | 0.75 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.02 Other | | 0.09926 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677083 -13.490915 -13.490915 -5.2362541 5.9453324 -6.4778873 -15.176207 -13.490915 0 677100 -13.491032 -13.491032 -2.3656877 1.4292431 -3.1599676 -5.3663385 -13.491032 0 677200 -13.491052 -13.491052 0.086334179 0.45796659 -0.20878522 0.0098211724 -13.491052 0 677300 -13.491055 -13.491055 0.085793501 0.028734858 -0.082922249 0.31156789 -13.491055 0 677400 -13.491055 -13.491055 0.25956419 0.086396419 0.4776215 0.21467464 -13.491055 0 677500 -13.491057 -13.491057 0.0067720063 0.0075881375 -0.0032533208 0.015981202 -13.491057 0 677600 -13.491057 -13.491057 0.0015368952 -0.00050629934 0.0053571968 -0.00024021179 -13.491057 0 677672 -13.491057 -13.491057 -0.00038376943 -0.00049779775 -0.00021680921 -0.00043670134 -13.491057 0 Loop time of 3.85232 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 = -13.4909148164 -13.4910565933 -13.4910565933 Force two-norm initial, final = 0.0577263 2.6453e-06 Force max component initial, final = 0.0491897 1.61289e-06 Final line search alpha, max atom move = 1 1.61289e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7259 | 3.7259 | 3.7259 | 0.0 | 96.72 Neigh | 0.013988 | 0.013988 | 0.013988 | 0.0 | 0.36 Comm | 0.028657 | 0.028657 | 0.028657 | 0.0 | 0.74 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.02 Other | | 0.08307 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 677672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677672 -13.491536 -13.491536 -0.62223911 6.0818233 -5.5693824 -2.3791582 -13.491536 0 677700 -13.491543 -13.491543 0.010831899 -0.26543326 0.19098822 0.10694073 -13.491543 0 677800 -13.491543 -13.491543 0.0022101902 -0.00092179288 0.0043056492 0.0032467143 -13.491543 0 677900 -13.491543 -13.491543 0.0003983056 0.00093188732 1.7769623e-05 0.00024525984 -13.491543 0 678000 -13.491543 -13.491543 0.00016882286 -0.00020157938 0.00043796906 0.00027007891 -13.491543 0 678100 -13.491543 -13.491543 7.1241807e-06 7.7979048e-06 6.2712557e-06 7.3033816e-06 -13.491543 0 678200 -13.491543 -13.491543 -3.5870136e-06 2.2279729e-06 -8.0684719e-06 -4.9205417e-06 -13.491543 0 678300 -13.491543 -13.491543 -2.2320619e-10 -5.6753576e-09 4.2593384e-10 4.5798052e-09 -13.491543 0 678310 -13.491543 -13.491543 -2.7816336e-09 -3.4223146e-09 -6.9074985e-10 -4.2318364e-09 -13.491543 0 Loop time of 4.12693 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4915364997 -13.4915427152 -13.4915427152 Force two-norm initial, final = 0.0278624 2.13407e-11 Force max component initial, final = 0.0197092 1.37142e-11 Final line search alpha, max atom move = 1 1.37142e-11 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.005 | 4.005 | 4.005 | 0.0 | 97.05 Neigh | 0.0023551 | 0.0023551 | 0.0023551 | 0.0 | 0.06 Comm | 0.029814 | 0.029814 | 0.029814 | 0.0 | 0.72 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.02 Other | | 0.08895 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 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 : 678310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678310 -13.48836 -13.48836 5.008399 5.6488359 -4.2083965 13.584758 -13.48836 0 678400 -13.488463 -13.488463 0.058332153 0.12559809 -0.15632192 0.20572028 -13.488463 0 678500 -13.488466 -13.488466 -0.0095031399 0.065503373 -0.044218475 -0.049794318 -13.488466 0 678600 -13.488466 -13.488466 0.00066818359 -0.11682654 0.10257684 0.016254252 -13.488466 0 678700 -13.488466 -13.488466 -0.0013684957 0.0023433725 -0.00065353689 -0.0057953226 -13.488466 0 678800 -13.488466 -13.488466 0.00063340347 0.0006621404 0.0011271584 0.00011091159 -13.488466 0 678900 -13.488466 -13.488466 7.6824636e-06 7.6048759e-06 -1.4095173e-05 2.9537688e-05 -13.488466 0 679000 -13.488466 -13.488466 -3.6489508e-07 -5.6765676e-07 -3.4482817e-07 -1.8220031e-07 -13.488466 0 679100 -13.488466 -13.488466 -2.6007797e-07 -3.920802e-07 -1.2831903e-07 -2.5983469e-07 -13.488466 0 679200 -13.488466 -13.488466 8.6760258e-12 -1.0977713e-10 -3.4657043e-10 4.8237563e-10 -13.488466 0 679235 -13.488466 -13.488466 1.9678505e-12 -9.3867976e-11 1.0264034e-10 -2.8688136e-12 -13.488466 0 Loop time of 5.95449 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4883597171 -13.4884658152 -13.4884658152 Force two-norm initial, final = 0.0504365 4.92717e-13 Force max component initial, final = 0.0440228 3.327e-13 Final line search alpha, max atom move = 1 3.327e-13 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7715 | 5.7715 | 5.7715 | 0.0 | 96.93 Neigh | 0.011986 | 0.011986 | 0.011986 | 0.0 | 0.20 Comm | 0.042938 | 0.042938 | 0.042938 | 0.0 | 0.72 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.02 Other | | 0.1269 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 13 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 : 679235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679235 -13.481707 -13.481707 10.477447 4.4043023 -2.5499327 29.57797 -13.481707 0 679300 -13.482161 -13.482161 -0.60404112 -1.6736726 -0.35591801 0.21746719 -13.482161 0 679400 -13.482175 -13.482175 0.13417099 0.13747747 -0.021564848 0.28660034 -13.482175 0 679500 -13.482176 -13.482176 0.086905202 0.018322273 0.20778058 0.034612755 -13.482176 0 679600 -13.482176 -13.482176 0.068318491 0.026990133 0.02466352 0.15330182 -13.482176 0 679700 -13.482176 -13.482176 -0.0021316105 0.0081242413 0.0062436391 -0.020762712 -13.482176 0 679800 -13.482176 -13.482176 0.00030690389 0.00052079113 0.00051581721 -0.00011589666 -13.482176 0 679900 -13.482176 -13.482176 0.00092394031 0.0010127028 0.0011721959 0.0005869222 -13.482176 0 679939 -13.482176 -13.482176 -1.5281184e-05 -2.2248356e-05 -2.3278736e-05 -3.1645992e-07 -13.482176 0 Loop time of 4.58443 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4817065657 -13.4821758601 -13.4821758601 Force two-norm initial, final = 0.0992953 1.79124e-07 Force max component initial, final = 0.0958654 7.54763e-08 Final line search alpha, max atom move = 0.5 3.77382e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4293 | 4.4293 | 4.4293 | 0.0 | 96.62 Neigh | 0.023229 | 0.023229 | 0.023229 | 0.0 | 0.51 Comm | 0.033835 | 0.033835 | 0.033835 | 0.0 | 0.74 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.02 Other | | 0.09707 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 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 : 679939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679939 -13.472863 -13.472863 14.292481 2.7104889 -1.0471517 41.214105 -13.472863 0 680000 -13.473707 -13.473707 -0.4112292 -0.60154617 -0.67464181 0.042500388 -13.473707 0 680100 -13.473742 -13.473742 -0.16084149 0.1131712 -0.1436713 -0.45202438 -13.473742 0 680200 -13.473743 -13.473743 0.011363918 -0.052847073 0.045724743 0.041214084 -13.473743 0 680300 -13.473743 -13.473743 -0.039118273 -0.015132806 -0.051151876 -0.051070138 -13.473743 0 680400 -13.473743 -13.473743 0.030869026 0.11028581 -0.01034893 -0.007329802 -13.473743 0 680500 -13.473743 -13.473743 0.029182124 0.035506508 -0.0016732681 0.053713132 -13.473743 0 680600 -13.473743 -13.473743 -0.011740963 -0.011896969 -0.013452552 -0.0098733675 -13.473743 0 680700 -13.473743 -13.473743 -0.00091491648 0.0042518287 0.0023487297 -0.0093453079 -13.473743 0 680800 -13.473743 -13.473743 4.1400852e-06 3.7550525e-05 -0.00011064928 8.5519006e-05 -13.473743 0 680900 -13.473743 -13.473743 2.4042666e-06 -1.497826e-05 1.690633e-05 5.2847295e-06 -13.473743 0 681000 -13.473743 -13.473743 -6.9637346e-09 -4.7516658e-09 -4.641387e-09 -1.1498151e-08 -13.473743 0 681100 -13.473743 -13.473743 -9.5748011e-10 -2.9400203e-09 -2.9927082e-09 3.0602881e-09 -13.473743 0 681200 -13.473743 -13.473743 -1.0991827e-10 -1.3273985e-10 -1.2632652e-10 -7.0688444e-11 -13.473743 0 681216 -13.473743 -13.473743 4.284998e-11 4.7127919e-11 8.9282664e-11 -7.8606433e-12 -13.473743 0 Loop time of 8.31346 on 1 procs for 1277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4728634159 -13.4737428319 -13.4737428319 Force two-norm initial, final = 0.136806 3.87911e-13 Force max component initial, final = 0.133622 2.89594e-13 Final line search alpha, max atom move = 1 2.89594e-13 Iterations, force evaluations = 1277 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0398 | 8.0398 | 8.0398 | 0.0 | 96.71 Neigh | 0.032073 | 0.032073 | 0.032073 | 0.0 | 0.39 Comm | 0.061517 | 0.061517 | 0.061517 | 0.0 | 0.74 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.02 Other | | 0.1784 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 681216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681216 -13.463266 -13.463266 16.125323 0.91788992 -0.1747781 47.632856 -13.463266 0 681300 -13.464379 -13.464379 0.16454989 -2.136973 1.0468155 1.5838072 -13.464379 0 681400 -13.46439 -13.46439 -0.012551517 -0.023191763 0.0044994179 -0.018962206 -13.46439 0 681500 -13.46439 -13.46439 -0.0042141 -0.0065500024 -0.00067656134 -0.0054157363 -13.46439 0 681600 -13.46439 -13.46439 -7.8918536e-05 -0.00061057072 -0.00016111041 0.00053492552 -13.46439 0 681700 -13.46439 -13.46439 -1.3534049e-05 7.1399474e-05 -0.00014975908 3.7757463e-05 -13.46439 0 681737 -13.46439 -13.46439 8.7167502e-06 -8.4470431e-06 7.6558333e-06 2.694146e-05 -13.46439 0 Loop time of 3.35628 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4632659412 -13.464390257 -13.464390257 Force two-norm initial, final = 0.157742 1.03349e-07 Force max component initial, final = 0.154502 8.73805e-08 Final line search alpha, max atom move = 1 8.73805e-08 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2348 | 3.2348 | 3.2348 | 0.0 | 96.38 Neigh | 0.022539 | 0.022539 | 0.022539 | 0.0 | 0.67 Comm | 0.025654 | 0.025654 | 0.025654 | 0.0 | 0.76 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.02 Other | | 0.0726 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 681737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681737 -13.453909 -13.453909 16.127234 -0.94255436 0.6471629 48.677094 -13.453909 0 681800 -13.455016 -13.455016 1.597016 -0.075360059 5.2866367 -0.42022859 -13.455016 0 681900 -13.455063 -13.455063 -0.21209106 -0.099844948 -0.18334892 -0.3530793 -13.455063 0 682000 -13.455065 -13.455065 -0.1909958 -0.31994818 -0.20637067 -0.046668559 -13.455065 0 682100 -13.455066 -13.455066 0.22241955 0.35919084 0.20933914 0.098728685 -13.455066 0 682200 -13.455067 -13.455067 -0.016005237 -0.022967727 0.0044523451 -0.029500327 -13.455067 0 682300 -13.455067 -13.455067 -0.00027430866 -0.0015136654 0.0011624603 -0.00047172093 -13.455067 0 682400 -13.455067 -13.455067 -0.00077548096 -0.00086404413 -0.00088929942 -0.00057309934 -13.455067 0 682449 -13.455067 -13.455067 -3.0918317e-05 -2.2511363e-05 -4.1478678e-05 -2.8764911e-05 -13.455067 0 Loop time of 4.69159 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4539089082 -13.4550669004 -13.4550669004 Force two-norm initial, final = 0.161235 5.09411e-07 Force max component initial, final = 0.15797 1.34675e-07 Final line search alpha, max atom move = 0.5 6.73373e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5276 | 4.5276 | 4.5276 | 0.0 | 96.50 Neigh | 0.026722 | 0.026722 | 0.026722 | 0.0 | 0.57 Comm | 0.035268 | 0.035268 | 0.035268 | 0.0 | 0.75 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.1011 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 682449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682449 -13.445338 -13.445338 15.358728 -1.7252781 0.95428794 46.847174 -13.445338 0 682500 -13.446344 -13.446344 -0.34661941 0.19032678 -0.18259228 -1.0475927 -13.446344 0 682600 -13.446381 -13.446381 0.087231937 -0.22575738 0.46203883 0.025414363 -13.446381 0 682700 -13.446381 -13.446381 0.093372408 -0.12007705 0.22570647 0.1744878 -13.446381 0 682800 -13.446381 -13.446381 0.023058626 0.037626387 -0.00092881128 0.032478302 -13.446381 0 682900 -13.446381 -13.446381 -9.3835161e-05 0.0020711533 0.0027665798 -0.0051192386 -13.446381 0 683000 -13.446381 -13.446381 4.320614e-05 8.0053823e-05 0.00010460281 -5.503821e-05 -13.446381 0 683100 -13.446381 -13.446381 5.6638076e-05 5.5413668e-05 4.9386612e-05 6.5113948e-05 -13.446381 0 683155 -13.446381 -13.446381 -2.4856224e-09 -9.9371749e-07 9.0104304e-07 8.5217583e-08 -13.446381 0 Loop time of 4.62703 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4453380133 -13.4463813755 -13.4463813755 Force two-norm initial, final = 0.155213 2.86913e-08 Force max component initial, final = 0.152114 7.86578e-09 Final line search alpha, max atom move = 0.5 3.93289e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4486 | 4.4486 | 4.4486 | 0.0 | 96.14 Neigh | 0.042942 | 0.042942 | 0.042942 | 0.0 | 0.93 Comm | 0.035666 | 0.035666 | 0.035666 | 0.0 | 0.77 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.02 Other | | 0.09887 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 45 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 : 683155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683155 -13.443916 -13.443916 3.8753996 0.82504804 -1.2323457 12.033497 -13.443916 0 683200 -13.44399 -13.44399 -0.16015391 -0.0085005647 -0.32211056 -0.14985061 -13.44399 0 683300 -13.443993 -13.443993 0.041288047 0.027973848 0.12366277 -0.027772477 -13.443993 0 683400 -13.443993 -13.443993 0.0048508038 0.0083997765 -0.0018964305 0.0080490654 -13.443993 0 683500 -13.443993 -13.443993 0.012358633 0.025255358 0.0040817238 0.0077388169 -13.443993 0 683541 -13.443993 -13.443993 9.7635788e-07 4.9131571e-05 4.1040488e-05 -8.7242986e-05 -13.443993 0 Loop time of 2.50959 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4439160788 -13.4439933554 -13.4439933554 Force two-norm initial, final = 0.0401433 1.3747e-06 Force max component initial, final = 0.0390939 2.83429e-07 Final line search alpha, max atom move = 0.5 1.41715e-07 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4232 | 2.4232 | 2.4232 | 0.0 | 96.56 Neigh | 0.012062 | 0.012062 | 0.012062 | 0.0 | 0.48 Comm | 0.019012 | 0.019012 | 0.019012 | 0.0 | 0.76 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.02 Other | | 0.05478 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 683541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683541 -13.435378 -13.435378 13.846236 -1.9130804 0.6912056 42.760582 -13.435378 0 683600 -13.436201 -13.436201 -1.0672053 0.32654882 -0.25461699 -3.2735477 -13.436201 0 683700 -13.436242 -13.436242 -0.15075957 0.16946655 -0.35008119 -0.27166405 -13.436242 0 683800 -13.436244 -13.436244 -0.038294374 -0.21833859 -0.03146308 0.13491855 -13.436244 0 683900 -13.436245 -13.436245 0.031172378 0.025026518 0.028493471 0.039997145 -13.436245 0 684000 -13.436245 -13.436245 0.0086235548 0.02404381 -0.0031947082 0.0050215624 -13.436245 0 684100 -13.436245 -13.436245 0.00046340377 0.0010574026 0.00038299196 -5.0183208e-05 -13.436245 0 684200 -13.436245 -13.436245 6.6381738e-06 4.2097632e-06 1.9787072e-05 -4.0823133e-06 -13.436245 0 684247 -13.436245 -13.436245 -1.2231077e-07 -8.1886737e-08 -1.3332615e-07 -1.5171943e-07 -13.436245 0 Loop time of 4.5685 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4353775927 -13.4362453692 -13.4362453692 Force two-norm initial, final = 0.141732 2.27422e-08 Force max component initial, final = 0.13894 4.98247e-09 Final line search alpha, max atom move = 0.5 2.49123e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4033 | 4.4033 | 4.4033 | 0.0 | 96.38 Neigh | 0.02828 | 0.02828 | 0.02828 | 0.0 | 0.62 Comm | 0.035467 | 0.035467 | 0.035467 | 0.0 | 0.78 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.02 Other | | 0.1006 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 684247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684247 -13.428949 -13.428949 11.842403 -2.2980966 0.73454085 37.090765 -13.428949 0 684300 -13.429558 -13.429558 -1.1024442 0.55414318 -1.1542636 -2.7072122 -13.429558 0 684400 -13.429588 -13.429588 0.50643896 1.0418566 1.0692165 -0.59175618 -13.429588 0 684500 -13.429596 -13.429596 0.10733676 0.30929878 -0.12970373 0.14241524 -13.429596 0 684600 -13.429599 -13.429599 0.26408598 1.7716661 -1.2701439 0.29073575 -13.429599 0 684700 -13.429605 -13.429605 -0.23755056 -0.23120928 -0.26622681 -0.21521559 -13.429605 0 684800 -13.429605 -13.429605 0.023087203 0.038587959 0.077729325 -0.047055676 -13.429605 0 684900 -13.429605 -13.429605 0.010847978 0.0010338577 -0.0014000078 0.032910086 -13.429605 0 685000 -13.429605 -13.429605 -0.018390695 -0.016243611 -0.016528658 -0.022399815 -13.429605 0 685100 -13.429605 -13.429605 0.005479143 -0.0080615388 0.013970037 0.010528931 -13.429605 0 685200 -13.429605 -13.429605 -0.00086506661 0.0042831246 -0.0059593237 -0.00091900079 -13.429605 0 685300 -13.429605 -13.429605 0.00018426397 0.00010957468 0.00012135996 0.00032185728 -13.429605 0 685400 -13.429605 -13.429605 0.00020406249 0.00070269067 0.00010160482 -0.00019210803 -13.429605 0 685500 -13.429605 -13.429605 -0.00016593187 -0.0017586766 0.0004407427 0.00082013825 -13.429605 0 685600 -13.429605 -13.429605 -9.6284941e-05 -2.6112277e-05 1.7713313e-05 -0.00028045586 -13.429605 0 685660 -13.429605 -13.429605 -3.0641906e-09 -6.9888511e-06 1.1422676e-05 -4.4430172e-06 -13.429605 0 Loop time of 9.1708 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4289494554 -13.4296051792 -13.4296051792 Force two-norm initial, final = 0.123058 4.90826e-08 Force max component initial, final = 0.120577 3.71483e-08 Final line search alpha, max atom move = 0.5 1.85741e-08 Iterations, force evaluations = 1413 2822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8705 | 8.8705 | 8.8705 | 0.0 | 96.73 Neigh | 0.027762 | 0.027762 | 0.027762 | 0.0 | 0.30 Comm | 0.069185 | 0.069185 | 0.069185 | 0.0 | 0.75 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.02 Other | | 0.2015 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 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 : 685660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685660 -13.423616 -13.423616 9.7641891 -2.4110016 0.65470236 31.048866 -13.423616 0 685700 -13.424055 -13.424055 0.26137066 0.19038516 0.52265046 0.071076348 -13.424055 0 685800 -13.424079 -13.424079 -0.19442236 -0.18732516 -0.2618379 -0.13410401 -13.424079 0 685900 -13.424079 -13.424079 0.1166657 0.147963 0.17471603 0.027318058 -13.424079 0 686000 -13.42408 -13.42408 0.0038076886 -0.002313247 0.012050015 0.0016862974 -13.42408 0 686100 -13.42408 -13.42408 0.00085365574 0.0063267517 -0.0067957723 0.0030299879 -13.42408 0 686200 -13.42408 -13.42408 0.00095156891 0.0031346165 -0.0016077688 0.001327859 -13.42408 0 686300 -13.42408 -13.42408 0.00051546966 0.00094940996 -5.6182222e-05 0.00065318123 -13.42408 0 686371 -13.42408 -13.42408 3.4167896e-07 -1.6129777e-06 5.4549762e-07 2.092517e-06 -13.42408 0 Loop time of 4.54843 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4236155556 -13.4240795989 -13.4240795989 Force two-norm initial, final = 0.103133 2.75868e-07 Force max component initial, final = 0.10098 7.88548e-08 Final line search alpha, max atom move = 0.5 3.94274e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3897 | 4.3897 | 4.3897 | 0.0 | 96.51 Neigh | 0.024172 | 0.024172 | 0.024172 | 0.0 | 0.53 Comm | 0.034787 | 0.034787 | 0.034787 | 0.0 | 0.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.02 Other | | 0.09888 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 686371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686371 -13.419337 -13.419337 7.8333879 -2.0393482 0.47330622 25.066206 -13.419337 0 686400 -13.419612 -13.419612 -1.2196755 -2.1861105 -1.9842099 0.51129377 -13.419612 0 686500 -13.419642 -13.419642 -0.016652478 0.018018246 0.028073718 -0.096049397 -13.419642 0 686600 -13.419642 -13.419642 0.046713028 0.083652244 0.067284613 -0.010797772 -13.419642 0 686700 -13.419642 -13.419642 0.039434922 0.01892957 0.0078472691 0.091527926 -13.419642 0 686800 -13.419642 -13.419642 0.0020145203 0.001320825 -0.0051065217 0.0098292576 -13.419642 0 686900 -13.419642 -13.419642 0.0032872178 0.003937435 0.0029924612 0.0029317572 -13.419642 0 686941 -13.419642 -13.419642 0.00055749335 0.00039886881 0.00075864096 0.00051497027 -13.419642 0 Loop time of 3.70379 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4193367414 -13.4196421453 -13.4196421453 Force two-norm initial, final = 0.0832812 3.38763e-06 Force max component initial, final = 0.0815539 2.46896e-06 Final line search alpha, max atom move = 1 2.46896e-06 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5719 | 3.5719 | 3.5719 | 0.0 | 96.44 Neigh | 0.022709 | 0.022709 | 0.022709 | 0.0 | 0.61 Comm | 0.028341 | 0.028341 | 0.028341 | 0.0 | 0.77 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.02 Other | | 0.08016 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 686941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686941 -13.41607 -13.41607 5.9087803 -1.7242021 0.42847537 19.022068 -13.41607 0 687000 -13.416246 -13.416246 0.51239154 -0.10796307 -0.20391799 1.8490557 -13.416246 0 687100 -13.416249 -13.416249 0.11442213 0.21336642 0.43752843 -0.30762846 -13.416249 0 687200 -13.41625 -13.41625 0.01926571 -0.059833066 0.073704172 0.043926023 -13.41625 0 687300 -13.41625 -13.41625 0.0071873418 0.011300767 -0.010898817 0.021160076 -13.41625 0 687400 -13.416251 -13.416251 -0.0025306548 -0.0092582606 2.35979e-05 0.0016426982 -13.416251 0 687500 -13.416251 -13.416251 -0.0015970485 0.0070722851 -0.0081815798 -0.0036818507 -13.416251 0 687600 -13.416251 -13.416251 -0.00010552686 -0.0006945188 0.00031699887 6.0939342e-05 -13.416251 0 687652 -13.416251 -13.416251 -5.6744388e-07 7.442747e-06 -5.382044e-06 -3.7630346e-06 -13.416251 0 Loop time of 4.55267 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.416070033 -13.4162506291 -13.4162506291 Force two-norm initial, final = 0.0632695 1.02661e-07 Force max component initial, final = 0.0619084 2.42293e-08 Final line search alpha, max atom move = 0.5 1.21147e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4021 | 4.4021 | 4.4021 | 0.0 | 96.69 Neigh | 0.013939 | 0.013939 | 0.013939 | 0.0 | 0.31 Comm | 0.035064 | 0.035064 | 0.035064 | 0.0 | 0.77 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.02 Other | | 0.1006 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 687652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687652 -13.413781 -13.413781 3.922943 -1.574791 0.18494561 13.158674 -13.413781 0 687700 -13.413866 -13.413866 -0.31710374 0.13368253 0.6964936 -1.7814874 -13.413866 0 687800 -13.413869 -13.413869 -0.014436405 -0.0056210796 -0.023163525 -0.014524612 -13.413869 0 687900 -13.413869 -13.413869 -0.0073033122 -0.016051157 0.0015190926 -0.007377872 -13.413869 0 688000 -13.413869 -13.413869 -0.0098955792 -0.019627109 0.0019101123 -0.011969741 -13.413869 0 688100 -13.413869 -13.413869 -0.00065331454 -0.0013854064 -0.0010833749 0.00050883773 -13.413869 0 688200 -13.413869 -13.413869 -0.00039854705 -7.7703129e-05 -0.0014546656 0.00033672761 -13.413869 0 688300 -13.413869 -13.413869 -0.00019788257 0.0001932559 -0.00041439128 -0.00037251234 -13.413869 0 688400 -13.413869 -13.413869 -8.6424541e-05 -8.8531366e-05 -8.7421309e-05 -8.3320949e-05 -13.413869 0 688500 -13.413869 -13.413869 -2.2286217e-06 -1.7154587e-06 -2.6079184e-06 -2.362488e-06 -13.413869 0 688600 -13.413869 -13.413869 -1.7972787e-08 -1.7377319e-08 -2.0625269e-08 -1.5915772e-08 -13.413869 0 688689 -13.413869 -13.413869 -6.6889601e-12 -1.6611782e-11 2.8844101e-11 -3.22992e-11 -13.413869 0 Loop time of 6.78154 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4137806009 -13.4138691366 -13.4138691366 Force two-norm initial, final = 0.0439053 2.59382e-13 Force max component initial, final = 0.0428362 1.05145e-13 Final line search alpha, max atom move = 1 1.05145e-13 Iterations, force evaluations = 1037 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.573 | 6.573 | 6.573 | 0.0 | 96.92 Neigh | 0.0057094 | 0.0057094 | 0.0057094 | 0.0 | 0.08 Comm | 0.050403 | 0.050403 | 0.050403 | 0.0 | 0.74 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.02 Other | | 0.1511 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 688689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688689 -13.412437 -13.412437 2.6809239 -0.50131021 0.41625336 8.1278286 -13.412437 0 688700 -13.412463 -13.412463 0.25900348 1.562802 -1.1215931 0.33580161 -13.412463 0 688800 -13.412469 -13.412469 -0.20225663 -0.5102428 -0.26555699 0.16902991 -13.412469 0 688900 -13.412469 -13.412469 -0.08260409 -0.028978943 -0.21278435 -0.0060489808 -13.412469 0 689000 -13.41247 -13.41247 -0.032593054 0.00022594703 -0.068349814 -0.029655296 -13.41247 0 689100 -13.41247 -13.41247 0.010151275 0.011980139 0.01977842 -0.0013047349 -13.41247 0 689200 -13.41247 -13.41247 0.00026112062 0.00065771892 0.00038836695 -0.00026272401 -13.41247 0 689300 -13.41247 -13.41247 9.2251723e-08 2.7723326e-07 3.6570653e-07 -3.6618462e-07 -13.41247 0 689400 -13.41247 -13.41247 5.8788336e-07 6.1306284e-07 5.2912983e-07 6.2145739e-07 -13.41247 0 689500 -13.41247 -13.41247 -6.2414827e-09 -2.6705882e-08 -3.1047966e-08 3.90294e-08 -13.41247 0 689578 -13.41247 -13.41247 -2.2985348e-09 3.1202399e-08 1.7395264e-08 -5.5493267e-08 -13.41247 0 Loop time of 5.73071 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4124373266 -13.412469745 -13.412469745 Force two-norm initial, final = 0.026978 2.34909e-10 Force max component initial, final = 0.0264634 1.80682e-10 Final line search alpha, max atom move = 1 1.80682e-10 Iterations, force evaluations = 889 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5544 | 5.5544 | 5.5544 | 0.0 | 96.92 Neigh | 0.0053303 | 0.0053303 | 0.0053303 | 0.0 | 0.09 Comm | 0.042747 | 0.042747 | 0.042747 | 0.0 | 0.75 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.02 Other | | 0.127 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 689578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689578 -13.412023 -13.412023 0.87365506 -0.034668751 0.10674581 2.5488881 -13.412023 0 689600 -13.412026 -13.412026 -0.22240042 -0.21607544 -0.23801775 -0.21310808 -13.412026 0 689700 -13.412027 -13.412027 -0.13147311 -0.16310277 -0.050014891 -0.18130166 -13.412027 0 689800 -13.412027 -13.412027 -0.025397322 0.011037803 -0.027243414 -0.059986355 -13.412027 0 689900 -13.412027 -13.412027 -0.0027313052 0.0033011226 0.0049930552 -0.016488093 -13.412027 0 690000 -13.412027 -13.412027 -0.0089857466 -0.0043183192 -0.0089985649 -0.013640356 -13.412027 0 690100 -13.412027 -13.412027 -1.1715893e-06 -0.00024020512 -0.00031173121 0.00054842156 -13.412027 0 690200 -13.412027 -13.412027 0.00029470858 0.00033588442 0.00047866051 6.9580823e-05 -13.412027 0 690284 -13.412027 -13.412027 -4.8503749e-07 -1.1717233e-06 1.456908e-06 -1.7402972e-06 -13.412027 0 Loop time of 4.47948 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4120234464 -13.4120267565 -13.4120267565 Force two-norm initial, final = 0.00844599 2.55516e-07 Force max component initial, final = 0.00829987 5.58335e-08 Final line search alpha, max atom move = 0.5 2.79167e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3432 | 4.3432 | 4.3432 | 0.0 | 96.96 Neigh | 0.003912 | 0.003912 | 0.003912 | 0.0 | 0.09 Comm | 0.033117 | 0.033117 | 0.033117 | 0.0 | 0.74 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.02 Other | | 0.09829 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690284 -13.412527 -13.412527 -0.98560149 0.072236003 -0.13829327 -2.8907472 -13.412527 0 690300 -13.41253 -13.41253 -0.27982568 0.075728385 -0.87985254 -0.035352897 -13.41253 0 690400 -13.412531 -13.412531 0.021269698 0.01014507 0.047206824 0.0064572005 -13.412531 0 690500 -13.412531 -13.412531 2.6281477e-05 -0.00067162812 0.0012168091 -0.00046633656 -13.412531 0 690600 -13.412531 -13.412531 -1.3474964e-05 -2.9941406e-05 5.4894843e-05 -6.5378329e-05 -13.412531 0 690639 -13.412531 -13.412531 -5.450851e-08 -9.4679082e-08 4.3507701e-08 -1.1235415e-07 -13.412531 0 Loop time of 2.28019 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4125268634 -13.4125309585 -13.4125309585 Force two-norm initial, final = 0.0095717 3.34278e-08 Force max component initial, final = 0.0094134 6.85762e-09 Final line search alpha, max atom move = 0.5 3.42881e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2103 | 2.2103 | 2.2103 | 0.0 | 96.93 Neigh | 0.002393 | 0.002393 | 0.002393 | 0.0 | 0.10 Comm | 0.016878 | 0.016878 | 0.016878 | 0.0 | 0.74 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.02 Other | | 0.05017 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690639 -13.413958 -13.413958 -2.3567947 0.80968672 -0.11621586 -7.7638551 -13.413958 0 690700 -13.413988 -13.413988 -0.47652884 -0.24328644 -0.76253337 -0.42376671 -13.413988 0 690800 -13.41399 -13.41399 -0.28521878 -0.19130477 -0.15133251 -0.51301906 -13.41399 0 690900 -13.41399 -13.41399 0.13261385 0.065081795 0.20995253 0.12280724 -13.41399 0 691000 -13.413991 -13.413991 -0.0015902324 -0.0010317556 -0.029730414 0.025991473 -13.413991 0 691100 -13.413991 -13.413991 -0.00088614073 0.00041468451 0.0021568281 -0.0052299347 -13.413991 0 691200 -13.413991 -13.413991 -0.00081390436 -0.00035229074 -0.00048986234 -0.00159956 -13.413991 0 691300 -13.413991 -13.413991 -0.00010857325 -0.0003166983 -0.00031958069 0.00031055925 -13.413991 0 691400 -13.413991 -13.413991 1.6282178e-06 -3.3577752e-06 -7.6791234e-06 1.5921552e-05 -13.413991 0 691500 -13.413991 -13.413991 -9.1710215e-07 -1.4433932e-06 1.4119822e-06 -2.7198954e-06 -13.413991 0 691600 -13.413991 -13.413991 1.8864744e-07 2.4338725e-07 1.9061924e-07 1.3193584e-07 -13.413991 0 691700 -13.413991 -13.413991 -2.8554385e-11 -2.8561512e-11 -3.3382536e-11 -2.3719106e-11 -13.413991 0 691701 -13.413991 -13.413991 -2.8554385e-11 -2.8561512e-11 -3.3382536e-11 -2.3719106e-11 -13.413991 0 Loop time of 7.25262 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4139582347 -13.4139907376 -13.4139907376 Force two-norm initial, final = 0.0258535 5.59558e-13 Force max component initial, final = 0.0252811 1.47628e-13 Final line search alpha, max atom move = 0.5 7.38139e-14 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0312 | 7.0312 | 7.0312 | 0.0 | 96.95 Neigh | 0.0063858 | 0.0063858 | 0.0063858 | 0.0 | 0.09 Comm | 0.053562 | 0.053562 | 0.053562 | 0.0 | 0.74 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.02 Other | | 0.1599 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691701 -13.416332 -13.416332 -3.9827925 1.1356483 -0.29469202 -12.789334 -13.416332 0 691800 -13.416416 -13.416416 -0.21536795 -0.38056069 0.1459142 -0.41145736 -13.416416 0 691900 -13.41642 -13.41642 0.016307302 0.044501506 -0.177486 0.1819064 -13.41642 0 692000 -13.416421 -13.416421 0.050075465 0.049985424 -0.1044565 0.20469747 -13.416421 0 692100 -13.416422 -13.416422 0.019755685 -0.02690848 0.035994058 0.050181477 -13.416422 0 692200 -13.416422 -13.416422 0.001616599 0.0016456524 0.001449757 0.0017543876 -13.416422 0 692300 -13.416422 -13.416422 -1.0998306e-05 6.3833408e-05 1.4626458e-05 -0.00011145479 -13.416422 0 692400 -13.416422 -13.416422 -3.9761201e-05 -5.6274249e-05 -2.0473972e-05 -4.2535382e-05 -13.416422 0 692407 -13.416422 -13.416422 6.6869522e-09 7.0868076e-07 -5.5552264e-07 -1.3309726e-07 -13.416422 0 Loop time of 4.61777 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4163322259 -13.4164217239 -13.4164217239 Force two-norm initial, final = 0.042527 1.43909e-08 Force max component initial, final = 0.0416409 3.33134e-09 Final line search alpha, max atom move = 0.5 1.66567e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4727 | 4.4727 | 4.4727 | 0.0 | 96.86 Neigh | 0.009088 | 0.009088 | 0.009088 | 0.0 | 0.20 Comm | 0.034263 | 0.034263 | 0.034263 | 0.0 | 0.74 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.02 Other | | 0.1008 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 692407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692407 -13.41968 -13.41968 -5.5269163 1.4269165 -0.38324827 -17.624417 -13.41968 0 692500 -13.419853 -13.419853 -0.098957756 -0.10035897 -0.13795524 -0.058559062 -13.419853 0 692600 -13.419854 -13.419854 -0.0047007024 -0.067057969 0.033618507 0.019337355 -13.419854 0 692700 -13.419854 -13.419854 -0.072425869 -0.17273721 -0.022629077 -0.021911315 -13.419854 0 692800 -13.419854 -13.419854 -0.0084973398 -0.020138702 -0.0036785198 -0.0016747978 -13.419854 0 692900 -13.419854 -13.419854 0.00022303611 -0.006441165 -0.0014899036 0.0086001769 -13.419854 0 693000 -13.419854 -13.419854 0.0023294896 0.0017384879 -0.00057646428 0.0058264452 -13.419854 0 693100 -13.419854 -13.419854 -0.00054039008 0.00016049539 -0.0009014971 -0.00088016852 -13.419854 0 693137 -13.419854 -13.419854 0.00011069785 8.7099331e-06 0.0001951624 0.00012822122 -13.419854 0 Loop time of 4.73531 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4196796206 -13.4198542442 -13.4198542442 Force two-norm initial, final = 0.0585699 8.59895e-07 Force max component initial, final = 0.0573733 6.35175e-07 Final line search alpha, max atom move = 0.5 3.17587e-07 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5671 | 4.5671 | 4.5671 | 0.0 | 96.45 Neigh | 0.026716 | 0.026716 | 0.026716 | 0.0 | 0.56 Comm | 0.036769 | 0.036769 | 0.036769 | 0.0 | 0.78 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.02 Other | | 0.1038 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 693137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693137 -13.424051 -13.424051 -6.9311792 1.8645802 -0.36619243 -22.291925 -13.424051 0 693200 -13.424317 -13.424317 0.16946052 0.62470665 0.87853714 -0.99486223 -13.424317 0 693300 -13.424337 -13.424337 0.065158684 0.26841563 0.12204954 -0.19498912 -13.424337 0 693400 -13.424337 -13.424337 0.090683177 0.021560727 0.086999626 0.16348918 -13.424337 0 693500 -13.424337 -13.424337 0.0057138846 0.019901986 -0.0058483689 0.003088037 -13.424337 0 693600 -13.424337 -13.424337 0.00093114077 0.0029545821 -0.0014238988 0.0012627391 -13.424337 0 693659 -13.424337 -13.424337 -0.00014544902 -0.00038495417 -4.2420501e-05 -8.9723805e-06 -13.424337 0 Loop time of 3.3581 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4240511993 -13.4243372581 -13.4243372581 Force two-norm initial, final = 0.0740942 2.36494e-06 Force max component initial, final = 0.0725494 1.25241e-06 Final line search alpha, max atom move = 1 1.25241e-06 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2338 | 3.2338 | 3.2338 | 0.0 | 96.30 Neigh | 0.024967 | 0.024967 | 0.024967 | 0.0 | 0.74 Comm | 0.026096 | 0.026096 | 0.026096 | 0.0 | 0.78 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.02 Other | | 0.0726 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 693659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693659 -13.429479 -13.429479 -8.5967076 1.8756024 -0.57704385 -27.088681 -13.429479 0 693700 -13.429884 -13.429884 -0.40464929 -0.050926205 0.10582931 -1.268851 -13.429884 0 693800 -13.429906 -13.429906 -0.10137085 -0.15420186 -0.18142043 0.031509751 -13.429906 0 693900 -13.429907 -13.429907 0.053548491 0.022710869 0.095861955 0.04207265 -13.429907 0 694000 -13.429907 -13.429907 -0.02720669 -0.0051831472 -0.041110249 -0.035326674 -13.429907 0 694100 -13.429907 -13.429907 -0.00072761891 0.00060553113 -0.0063796886 0.0035913007 -13.429907 0 694200 -13.429907 -13.429907 0.00013553661 0.00032110938 -0.00058299487 0.00066849533 -13.429907 0 694300 -13.429907 -13.429907 0.00017732417 0.00028340698 -0.00025238472 0.00050095026 -13.429907 0 694400 -13.429907 -13.429907 -0.00028277852 -9.7364981e-05 -0.0002364596 -0.00051451099 -13.429907 0 694500 -13.429907 -13.429907 -2.7837269e-05 -7.145783e-05 -4.370736e-05 3.1653383e-05 -13.429907 0 694600 -13.429907 -13.429907 2.1665914e-05 1.130535e-05 1.5599138e-05 3.8093254e-05 -13.429907 0 694700 -13.429907 -13.429907 4.7022658e-06 1.370933e-05 8.4961747e-06 -8.098707e-06 -13.429907 0 694736 -13.429907 -13.429907 8.2421215e-08 8.8131273e-08 1.0343115e-07 5.5701226e-08 -13.429907 0 Loop time of 6.8804 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4294787942 -13.4299069277 -13.4299069277 Force two-norm initial, final = 0.0899273 1.91046e-09 Force max component initial, final = 0.0881329 4.54605e-10 Final line search alpha, max atom move = 0.5 2.27303e-10 Iterations, force evaluations = 1077 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6367 | 6.6367 | 6.6367 | 0.0 | 96.46 Neigh | 0.036959 | 0.036959 | 0.036959 | 0.0 | 0.54 Comm | 0.053438 | 0.053438 | 0.053438 | 0.0 | 0.78 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.02 Other | | 0.1519 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 40 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 : 694736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694736 -13.436003 -13.436003 -10.091854 1.8447272 -0.6238419 -31.496448 -13.436003 0 694800 -13.436568 -13.436568 0.35262166 1.0019537 -0.20157261 0.25748392 -13.436568 0 694900 -13.436594 -13.436594 0.0057512583 0.23688312 -0.012546423 -0.20708293 -13.436594 0 695000 -13.436594 -13.436594 0.034934282 0.024248936 0.014283617 0.066270293 -13.436594 0 695100 -13.436595 -13.436595 -0.0060106947 0.076162942 -0.14044825 0.04625322 -13.436595 0 695200 -13.436595 -13.436595 0.001522304 0.00087097615 0.0018702808 0.0018256552 -13.436595 0 695300 -13.436595 -13.436595 5.1562068e-06 -3.5101474e-05 1.1778352e-05 3.8791742e-05 -13.436595 0 695400 -13.436595 -13.436595 2.6475516e-06 4.563081e-06 1.8933322e-06 1.4862415e-06 -13.436595 0 695500 -13.436595 -13.436595 1.7504503e-08 -1.0249561e-07 -3.1328936e-08 1.8633805e-07 -13.436595 0 695504 -13.436595 -13.436595 1.7327017e-09 8.8639095e-09 -7.3430788e-09 3.6772745e-09 -13.436595 0 Loop time of 5.13989 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4360025161 -13.4365946237 -13.4365946237 Force two-norm initial, final = 0.104483 5.32253e-10 Force max component initial, final = 0.102434 1.37897e-10 Final line search alpha, max atom move = 0.5 6.89484e-11 Iterations, force evaluations = 768 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9481 | 4.9481 | 4.9481 | 0.0 | 96.27 Neigh | 0.038076 | 0.038076 | 0.038076 | 0.0 | 0.74 Comm | 0.040014 | 0.040014 | 0.040014 | 0.0 | 0.78 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.02 Other | | 0.1127 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 695504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695504 -13.443617 -13.443617 -11.531923 1.556711 -0.66483137 -35.487648 -13.443617 0 695600 -13.444382 -13.444382 -0.19042384 -0.14839826 -0.25045945 -0.17241381 -13.444382 0 695700 -13.444386 -13.444386 -0.057582021 -0.13265394 -0.076435566 0.036343441 -13.444386 0 695800 -13.444387 -13.444387 0.079467442 0.033999392 0.06143186 0.14297107 -13.444387 0 695900 -13.444387 -13.444387 -0.0022015651 -0.00056776394 -0.00044965815 -0.0055872732 -13.444387 0 696000 -13.444387 -13.444387 -0.011552839 -0.0032452331 -0.012406677 -0.019006606 -13.444387 0 696100 -13.444387 -13.444387 -2.3030099e-05 -1.6985564e-05 -2.8097909e-05 -2.4006825e-05 -13.444387 0 696200 -13.444387 -13.444387 -4.385924e-06 -2.4895649e-06 -5.2258828e-06 -5.4423244e-06 -13.444387 0 696210 -13.444387 -13.444387 -1.1544093e-08 -8.6880229e-09 -1.2254005e-08 -1.3690253e-08 -13.444387 0 Loop time of 4.57391 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4436168638 -13.4443867134 -13.4443867134 Force two-norm initial, final = 0.117631 1.88648e-09 Force max component initial, final = 0.115363 4.45797e-10 Final line search alpha, max atom move = 0.5 2.22898e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3922 | 4.3922 | 4.3922 | 0.0 | 96.03 Neigh | 0.044383 | 0.044383 | 0.044383 | 0.0 | 0.97 Comm | 0.036392 | 0.036392 | 0.036392 | 0.0 | 0.80 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.02 Other | | 0.1 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 696210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696210 -13.452254 -13.452254 -12.646354 1.1901328 -0.44379605 -38.685398 -13.452254 0 696300 -13.453162 -13.453162 0.69024334 0.70679446 -0.20007387 1.5640094 -13.453162 0 696400 -13.453193 -13.453193 -0.31010287 -0.53351491 -0.11107987 -0.28571382 -13.453193 0 696500 -13.453193 -13.453193 0.012359211 0.015900501 0.0055268385 0.015650293 -13.453193 0 696600 -13.453193 -13.453193 -0.017812675 -0.011511035 -0.026741128 -0.015185861 -13.453193 0 696700 -13.453193 -13.453193 -0.00049217771 -0.00074885969 -8.6211016e-05 -0.00064146243 -13.453193 0 696800 -13.453193 -13.453193 -0.00016404674 -0.00012180268 0.0010221794 -0.001392517 -13.453193 0 696900 -13.453193 -13.453193 2.0341322e-05 6.2273935e-05 7.5570549e-06 -8.807024e-06 -13.453193 0 696916 -13.453193 -13.453193 -1.5371759e-07 -1.9999572e-07 -1.6976837e-07 -9.13887e-08 -13.453193 0 Loop time of 4.5368 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4522539062 -13.4531929096 -13.4531929096 Force two-norm initial, final = 0.128157 3.82464e-08 Force max component initial, final = 0.125695 7.55178e-09 Final line search alpha, max atom move = 0.5 3.77589e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3492 | 4.3492 | 4.3492 | 0.0 | 95.86 Neigh | 0.050897 | 0.050897 | 0.050897 | 0.0 | 1.12 Comm | 0.036749 | 0.036749 | 0.036749 | 0.0 | 0.81 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.02 Other | | 0.09907 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 54 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 : 696916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696916 -13.461699 -13.461699 -13.637266 0.24680179 -0.290134 -40.868467 -13.461699 0 697000 -13.462747 -13.462747 0.9387783 2.2851301 -0.55129098 1.0824958 -13.462747 0 697100 -13.462762 -13.462762 0.027618457 -0.04629029 -0.16579727 0.29494293 -13.462762 0 697200 -13.462762 -13.462762 0.00134886 0.034487636 -0.023039666 -0.0074013895 -13.462762 0 697300 -13.462762 -13.462762 -0.018617013 -0.0095855103 -0.026052172 -0.020213357 -13.462762 0 697400 -13.462762 -13.462762 -0.0055638255 0.0011349334 -0.030982354 0.013155944 -13.462762 0 697500 -13.462762 -13.462762 -0.0023232144 -0.013545319 -0.0028466683 0.0094223438 -13.462762 0 697600 -13.462762 -13.462762 -0.00028500903 -0.00053877667 -0.00027025427 -4.5996162e-05 -13.462762 0 697631 -13.462762 -13.462762 7.4151512e-06 1.1729791e-05 6.5382362e-06 3.977426e-06 -13.462762 0 Loop time of 4.71308 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4616994164 -13.4627623457 -13.4627623457 Force two-norm initial, final = 0.135302 5.98515e-07 Force max component initial, final = 0.132716 1.25498e-07 Final line search alpha, max atom move = 0.5 6.27491e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5051 | 4.5051 | 4.5051 | 0.0 | 95.59 Neigh | 0.065687 | 0.065687 | 0.065687 | 0.0 | 1.39 Comm | 0.038783 | 0.038783 | 0.038783 | 0.0 | 0.82 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.02 Other | | 0.1026 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 68 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 : 697631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697631 -13.471493 -13.471493 -13.646341 -0.9076014 0.43098043 -40.462401 -13.471493 0 697700 -13.472545 -13.472545 1.5087835 3.974066 0.11137997 0.44090447 -13.472545 0 697800 -13.472565 -13.472565 -0.033641896 -0.054285614 -0.051958526 0.0053184504 -13.472565 0 697900 -13.472565 -13.472565 -0.017694542 -0.11076667 0.075138878 -0.01745584 -13.472565 0 698000 -13.472566 -13.472566 0.039903303 0.033638303 0.03469711 0.051374495 -13.472566 0 698100 -13.472566 -13.472566 0.00059506545 -0.00019971237 0.0053472761 -0.0033623674 -13.472566 0 698113 -13.472566 -13.472566 -0.0011707545 -0.001386614 -0.00091246084 -0.0012131887 -13.472566 0 Loop time of 3.21767 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4714925872 -13.4725655759 -13.4725655759 Force two-norm initial, final = 0.134031 7.97248e-06 Force max component initial, final = 0.131323 4.49733e-06 Final line search alpha, max atom move = 1 4.49733e-06 Iterations, force evaluations = 482 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0842 | 3.0842 | 3.0842 | 0.0 | 95.85 Neigh | 0.037981 | 0.037981 | 0.037981 | 0.0 | 1.18 Comm | 0.025434 | 0.025434 | 0.025434 | 0.0 | 0.79 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.02 Other | | 0.06938 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 698113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698113 -13.480813 -13.480813 -12.676842 -2.4044904 1.4620003 -37.088036 -13.480813 0 698200 -13.481705 -13.481705 0.44413478 0.31830948 0.63071193 0.38338293 -13.481705 0 698300 -13.481724 -13.481724 -0.082058209 0.032711271 -0.091632323 -0.18725358 -13.481724 0 698400 -13.481724 -13.481724 -0.11855814 0.033072644 -0.14169025 -0.24705682 -13.481724 0 698500 -13.481725 -13.481725 0.034096149 0.079347455 -0.001965023 0.024906016 -13.481725 0 698600 -13.481725 -13.481725 -0.029645949 -0.082143291 0.033268195 -0.040062752 -13.481725 0 698700 -13.481725 -13.481725 -0.029777461 -0.0049622664 -0.050185895 -0.034184223 -13.481725 0 698800 -13.481725 -13.481725 0.00010217822 -0.0069661637 0.011018431 -0.003745733 -13.481725 0 698900 -13.481725 -13.481725 -2.0778192e-05 -9.2871265e-05 0.0001399574 -0.00010942071 -13.481725 0 699000 -13.481725 -13.481725 -8.8704286e-05 -5.4675942e-05 -0.00011935452 -9.2082396e-05 -13.481725 0 699100 -13.481725 -13.481725 7.1995018e-06 3.5890187e-05 -2.0226542e-05 5.9348605e-06 -13.481725 0 699170 -13.481725 -13.481725 -4.5364152e-09 -2.7763949e-09 -8.0317086e-09 -2.801142e-09 -13.481725 0 Loop time of 6.84651 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4808131963 -13.4817249136 -13.4817249136 Force two-norm initial, final = 0.123173 1.7822e-09 Force max component initial, final = 0.120306 3.7337e-10 Final line search alpha, max atom move = 0.5 1.86685e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6069 | 6.6069 | 6.6069 | 0.0 | 96.50 Neigh | 0.037775 | 0.037775 | 0.037775 | 0.0 | 0.55 Comm | 0.051854 | 0.051854 | 0.051854 | 0.0 | 0.76 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.02 Other | | 0.1486 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 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 : 699170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699170 -13.488484 -13.488484 -10.379319 -4.318061 2.7439033 -29.5638 -13.488484 0 699200 -13.488998 -13.488998 1.1521806 0.60791023 1.7483816 1.1002499 -13.488998 0 699300 -13.48906 -13.48906 0.024921404 0.08390525 0.024843328 -0.033984365 -13.48906 0 699400 -13.48906 -13.48906 -0.005180283 -0.043989175 0.0071035851 0.02134474 -13.48906 0 699500 -13.48906 -13.48906 -0.0052815285 -0.015422856 0.033483902 -0.033905632 -13.48906 0 699600 -13.48906 -13.48906 -0.0083015427 0.03167606 -0.031802771 -0.024777917 -13.48906 0 699700 -13.48906 -13.48906 -0.0029882698 -0.0084885164 -0.004923937 0.004447644 -13.48906 0 699723 -13.48906 -13.48906 -0.00092627243 -0.0015866908 0.00048658492 -0.0016787115 -13.48906 0 Loop time of 3.62927 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4884838316 -13.4890601756 -13.4890601756 Force two-norm initial, final = 0.0993214 7.83494e-06 Force max component initial, final = 0.0958518 5.44319e-06 Final line search alpha, max atom move = 1 5.44319e-06 Iterations, force evaluations = 553 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4813 | 3.4813 | 3.4813 | 0.0 | 95.92 Neigh | 0.040125 | 0.040125 | 0.040125 | 0.0 | 1.11 Comm | 0.028774 | 0.028774 | 0.028774 | 0.0 | 0.79 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.02 Other | | 0.07835 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 699723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699723 -13.493196 -13.493196 -6.3973588 -5.9117352 4.4018308 -17.682172 -13.493196 0 699800 -13.493391 -13.493391 -0.96353921 -1.2815203 -0.80487595 -0.80422142 -13.493391 0 699900 -13.493395 -13.493395 -0.63846306 -0.7993847 -0.65488819 -0.46111628 -13.493395 0 700000 -13.493396 -13.493396 0.13049467 0.32646667 0.049343373 0.015673974 -13.493396 0 700100 -13.493397 -13.493397 -0.0073506011 0.0086850989 -0.0086542866 -0.022082616 -13.493397 0 700200 -13.493397 -13.493397 0.037360517 0.015605721 0.062450402 0.034025429 -13.493397 0 700300 -13.493397 -13.493397 -0.00016282464 -0.0003078308 -0.00025717702 7.6533914e-05 -13.493397 0 700400 -13.493397 -13.493397 -1.5750345e-05 1.3050805e-05 -2.0416095e-05 -3.9885744e-05 -13.493397 0 700429 -13.493397 -13.493397 -5.5558582e-07 -4.6631676e-07 -3.6523e-07 -8.3521069e-07 -13.493397 0 Loop time of 4.53742 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4931963265 -13.4933968599 -13.4933968599 Force two-norm initial, final = 0.0632509 8.87701e-08 Force max component initial, final = 0.0573077 1.96044e-08 Final line search alpha, max atom move = 0.5 9.80221e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3834 | 4.3834 | 4.3834 | 0.0 | 96.61 Neigh | 0.01871 | 0.01871 | 0.01871 | 0.0 | 0.41 Comm | 0.034612 | 0.034612 | 0.034612 | 0.0 | 0.76 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.02 Other | | 0.09978 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48373 ave 48373 max 48373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48373 Ave neighs/atom = 417.009 Neighbor list builds = 21 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 : 700429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700429 -13.494133 -13.494133 -1.348102 -7.2277452 6.2312513 -3.0478122 -13.494133 0 700500 -13.494141 -13.494141 -0.39906865 -0.419749 -0.29745097 -0.48000598 -13.494141 0 700600 -13.494141 -13.494141 0.00020254959 -0.00053628067 0.00071791833 0.0004260111 -13.494141 0 700700 -13.494141 -13.494141 0.00015467692 0.00036947019 -3.110476e-05 0.00012566532 -13.494141 0 700789 -13.494141 -13.494141 -2.1393278e-08 -7.3269062e-06 1.702193e-06 5.5605334e-06 -13.494141 0 Loop time of 2.30445 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4941325305 -13.4941411521 -13.4941411521 Force two-norm initial, final = 0.0325238 4.50687e-08 Force max component initial, final = 0.02342 2.3744e-08 Final line search alpha, max atom move = 0.5 1.1872e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2324 | 2.2324 | 2.2324 | 0.0 | 96.87 Neigh | 0.0040088 | 0.0040088 | 0.0040088 | 0.0 | 0.17 Comm | 0.017225 | 0.017225 | 0.017225 | 0.0 | 0.75 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.02 Other | | 0.05038 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 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 : 700789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700789 -13.491599 -13.491599 3.8355419 -7.5456159 7.6275363 11.424705 -13.491599 0 700800 -13.491659 -13.491659 1.3359269 -4.5687309 3.7588191 4.8176924 -13.491659 0 700900 -13.491677 -13.491677 0.14004712 0.16848573 0.0041170081 0.24753862 -13.491677 0 701000 -13.491677 -13.491677 0.0021824101 -0.02133838 0.024114695 0.0037709154 -13.491677 0 701100 -13.491677 -13.491677 0.00048172073 -0.00029456236 0.0020352923 -0.00029556772 -13.491677 0 701166 -13.491677 -13.491677 -0.00065851825 -0.00047830996 -0.00065840455 -0.00083884024 -13.491677 0 Loop time of 2.49667 on 1 procs for 377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4915990545 -13.4916767864 -13.4916767864 Force two-norm initial, final = 0.051355 3.81556e-06 Force max component initial, final = 0.0370179 2.71785e-06 Final line search alpha, max atom move = 1 2.71785e-06 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4135 | 2.4135 | 2.4135 | 0.0 | 96.67 Neigh | 0.008301 | 0.008301 | 0.008301 | 0.0 | 0.33 Comm | 0.018857 | 0.018857 | 0.018857 | 0.0 | 0.76 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.02 Other | | 0.05553 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 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 : 701166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701166 -13.486802 -13.486802 7.2532941 -7.4984694 8.1183492 21.140002 -13.486802 0 701200 -13.487041 -13.487041 0.99871014 2.5041657 1.5361581 -1.0441934 -13.487041 0 701300 -13.487057 -13.487057 0.11448983 0.18019772 0.14122724 0.022044515 -13.487057 0 701400 -13.487057 -13.487057 0.0094323799 0.026052852 0.0027500836 -0.00050579619 -13.487057 0 701500 -13.487057 -13.487057 0.0018141564 0.0015868427 0.0026659827 0.0011896437 -13.487057 0 701593 -13.487057 -13.487057 2.5840099e-06 -0.00010517705 0.00017353303 -6.0603948e-05 -13.487057 0 Loop time of 2.8531 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4868016554 -13.4870571737 -13.4870571737 Force two-norm initial, final = 0.0786503 9.09707e-07 Force max component initial, final = 0.0685052 5.6239e-07 Final line search alpha, max atom move = 1 5.6239e-07 Iterations, force evaluations = 427 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7428 | 2.7428 | 2.7428 | 0.0 | 96.13 Neigh | 0.024966 | 0.024966 | 0.024966 | 0.0 | 0.88 Comm | 0.022456 | 0.022456 | 0.022456 | 0.0 | 0.79 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.02 Other | | 0.06232 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48277 ave 48277 max 48277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48277 Ave neighs/atom = 416.181 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 : 701593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701593 -13.481057 -13.481057 9.3741075 -6.4764626 7.8622364 26.736549 -13.481057 0 701600 -13.481318 -13.481318 2.1442807 -1.0292056 3.7373339 3.7247139 -13.481318 0 701700 -13.481438 -13.481438 -0.10279664 -0.29060102 -0.66831924 0.65053033 -13.481438 0 701800 -13.481439 -13.481439 0.011836329 -0.012316453 0.010573752 0.037251689 -13.481439 0 701900 -13.481439 -13.481439 0.015265468 0.027794096 0.010984926 0.0070173813 -13.481439 0 702000 -13.481439 -13.481439 0.00045629014 0.0035512359 0.00012672808 -0.0023090935 -13.481439 0 702100 -13.481439 -13.481439 -0.0012421777 -0.00063157964 -0.00045457571 -0.0026403778 -13.481439 0 702200 -13.481439 -13.481439 -0.0011297915 -0.00089844184 -0.001785381 -0.00070555172 -13.481439 0 702299 -13.481439 -13.481439 -9.7569351e-08 -4.6266305e-07 2.4596969e-08 1.4535803e-07 -13.481439 0 Loop time of 4.56485 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.481057346 -13.4814394016 -13.4814394016 Force two-norm initial, final = 0.0944447 1.17326e-07 Force max component initial, final = 0.0866605 2.48487e-08 Final line search alpha, max atom move = 0.5 1.24244e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4157 | 4.4157 | 4.4157 | 0.0 | 96.73 Neigh | 0.014306 | 0.014306 | 0.014306 | 0.0 | 0.31 Comm | 0.034398 | 0.034398 | 0.034398 | 0.0 | 0.75 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.02 Other | | 0.09951 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 702299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702299 -13.475342 -13.475342 9.3879219 -5.8232348 6.9986274 26.988373 -13.475342 0 702300 -13.475362 -13.475362 -5.8182692 -8.8047787 -4.9503684 -3.6996605 -13.475362 0 702400 -13.475723 -13.475723 0.24000775 -0.74745527 1.2236136 0.2438649 -13.475723 0 702500 -13.475733 -13.475733 -0.035582117 -0.016093671 0.039450293 -0.13010298 -13.475733 0 702600 -13.475734 -13.475734 -0.021182615 -0.021962156 -0.05009154 0.0085058522 -13.475734 0 702700 -13.475734 -13.475734 -0.0015337594 0.0016209816 -0.0025591602 -0.0036630997 -13.475734 0 702800 -13.475734 -13.475734 0.00032720446 0.00044033229 0.0034257508 -0.0028844697 -13.475734 0 702884 -13.475734 -13.475734 -8.923937e-06 -5.8546835e-06 -2.8773687e-05 7.8565599e-06 -13.475734 0 Loop time of 3.85771 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4753418673 -13.4757337283 -13.4757337283 Force two-norm initial, final = 0.0941249 1.53782e-07 Force max component initial, final = 0.0875023 9.33117e-08 Final line search alpha, max atom move = 0.5 4.66559e-08 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7171 | 3.7171 | 3.7171 | 0.0 | 96.36 Neigh | 0.026638 | 0.026638 | 0.026638 | 0.0 | 0.69 Comm | 0.029635 | 0.029635 | 0.029635 | 0.0 | 0.77 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.02 Other | | 0.08358 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 702884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702884 -13.470197 -13.470197 8.6168362 -4.8706105 5.9021284 24.818991 -13.470197 0 702900 -13.470463 -13.470463 0.36092288 4.0286636 -4.6147974 1.6689025 -13.470463 0 703000 -13.470518 -13.470518 0.13847777 0.28375085 0.54329324 -0.41161077 -13.470518 0 703100 -13.470523 -13.470523 0.10111146 -0.21052158 0.20597159 0.30788438 -13.470523 0 703200 -13.470523 -13.470523 -0.033011976 -0.22592721 -0.20998429 0.33687557 -13.470523 0 703300 -13.470525 -13.470525 -0.092975039 -0.09964007 -0.10535593 -0.073929116 -13.470525 0 703400 -13.470525 -13.470525 0.02356239 0.052198295 0.034173675 -0.0156848 -13.470525 0 703500 -13.470525 -13.470525 0.00015501064 -0.0085212702 0.00036389699 0.0086224051 -13.470525 0 703600 -13.470525 -13.470525 0.0029576651 0.0027105903 0.0035255778 0.0026368272 -13.470525 0 703700 -13.470525 -13.470525 0.0021645875 0.004362227 0.0018663807 0.00026515469 -13.470525 0 703800 -13.470525 -13.470525 0.001169656 0.0011584296 0.0011142428 0.0012362955 -13.470525 0 703900 -13.470525 -13.470525 0.0012934454 0.00096892074 0.0016235866 0.0012878288 -13.470525 0 703997 -13.470525 -13.470525 -6.8334723e-05 0.00052672054 1.6519131e-07 -0.0007318899 -13.470525 0 Loop time of 7.29006 on 1 procs for 1113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4701965034 -13.4705250202 -13.4705250202 Force two-norm initial, final = 0.0858515 2.95095e-06 Force max component initial, final = 0.0804929 2.37357e-06 Final line search alpha, max atom move = 1 2.37357e-06 Iterations, force evaluations = 1113 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0534 | 7.0534 | 7.0534 | 0.0 | 96.75 Neigh | 0.022787 | 0.022787 | 0.022787 | 0.0 | 0.31 Comm | 0.054357 | 0.054357 | 0.054357 | 0.0 | 0.75 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.02 Other | | 0.1581 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 703997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703997 -13.465927 -13.465927 7.4070766 -3.6326825 4.7770067 21.076906 -13.465927 0 704000 -13.465944 -13.465944 4.4235697 2.8597068 1.939667 8.4713352 -13.465944 0 704100 -13.466157 -13.466157 -0.56688442 -1.0700793 -0.2332024 -0.39737161 -13.466157 0 704200 -13.46616 -13.46616 0.15091476 0.17891566 -0.033058186 0.30688681 -13.46616 0 704300 -13.466161 -13.466161 0.1056632 0.23830782 0.036642111 0.042039662 -13.466161 0 704400 -13.466161 -13.466161 -0.0029418607 -0.013240856 -0.015748309 0.020163583 -13.466161 0 704500 -13.466161 -13.466161 0.0081264765 0.0064914718 0.0038757409 0.014012217 -13.466161 0 704600 -13.466161 -13.466161 -0.001860589 -0.00027439045 -0.00013890942 -0.0051684672 -13.466161 0 704700 -13.466161 -13.466161 -0.00013771464 -0.00040685564 -0.00032058413 0.00031429584 -13.466161 0 704800 -13.466161 -13.466161 -0.00066484043 0.00038820779 -0.0022756211 -0.00010710803 -13.466161 0 704900 -13.466161 -13.466161 -0.00014286519 -4.2507466e-05 0.00030995306 -0.00069604117 -13.466161 0 705000 -13.466161 -13.466161 0.00015215028 0.00014635821 0.00015361485 0.00015647779 -13.466161 0 705064 -13.466161 -13.466161 7.0303766e-07 3.212112e-07 -1.6532868e-08 1.8044346e-06 -13.466161 0 Loop time of 6.93339 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4659268169 -13.4661611964 -13.4661611964 Force two-norm initial, final = 0.0724353 1.15123e-08 Force max component initial, final = 0.068376 5.85367e-09 Final line search alpha, max atom move = 0.5 2.92683e-09 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7155 | 6.7155 | 6.7155 | 0.0 | 96.86 Neigh | 0.015795 | 0.015795 | 0.015795 | 0.0 | 0.23 Comm | 0.050956 | 0.050956 | 0.050956 | 0.0 | 0.73 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.02 Other | | 0.1498 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 705064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705064 -13.462679 -13.462679 5.4226512 -2.9047882 3.3226272 15.850115 -13.462679 0 705100 -13.462806 -13.462806 -0.8779151 -0.56496968 -1.2836848 -0.78509082 -13.462806 0 705200 -13.462815 -13.462815 -0.0036047264 0.026290453 -0.048918238 0.011813606 -13.462815 0 705300 -13.462815 -13.462815 -0.00076257811 -0.0020903697 -0.00061521751 0.00041785283 -13.462815 0 705400 -13.462815 -13.462815 -7.4597123e-05 0.00023013295 -2.8147302e-05 -0.00042577702 -13.462815 0 705419 -13.462815 -13.462815 -1.0487998e-07 2.0857401e-06 3.8282248e-06 -6.2286048e-06 -13.462815 0 Loop time of 2.28202 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4626789156 -13.4628154889 -13.4628154889 Force two-norm initial, final = 0.0544193 2.07498e-07 Force max component initial, final = 0.0514326 5.08893e-08 Final line search alpha, max atom move = 0.5 2.54447e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1956 | 2.1956 | 2.1956 | 0.0 | 96.21 Neigh | 0.017921 | 0.017921 | 0.017921 | 0.0 | 0.79 Comm | 0.017963 | 0.017963 | 0.017963 | 0.0 | 0.79 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.02 Other | | 0.05006 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 705419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705419 -13.46051 -13.46051 3.6192001 -1.7318285 2.2025229 10.386906 -13.46051 0 705500 -13.460568 -13.460568 0.52064393 1.0666108 0.43134689 0.063974141 -13.460568 0 705600 -13.460571 -13.460571 0.023067195 0.0096231286 0.046653932 0.012924523 -13.460571 0 705700 -13.460571 -13.460571 0.01880003 0.011781512 0.030061987 0.014556591 -13.460571 0 705800 -13.460571 -13.460571 0.0006525486 0.0029989475 -5.4021115e-05 -0.00098728055 -13.460571 0 705900 -13.460571 -13.460571 0.0009146595 -0.0039249004 0.0027038411 0.0039650379 -13.460571 0 706000 -13.460571 -13.460571 3.5308321e-06 5.4747189e-06 9.9998016e-06 -4.8820241e-06 -13.460571 0 706100 -13.460571 -13.460571 9.2020214e-07 2.715632e-06 -4.1257855e-06 4.1707599e-06 -13.460571 0 706125 -13.460571 -13.460571 -4.0751351e-12 1.1568261e-08 -1.9731556e-08 8.1510696e-09 -13.460571 0 Loop time of 4.56958 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4605095593 -13.4605709301 -13.4605709301 Force two-norm initial, final = 0.0356134 8.27257e-10 Force max component initial, final = 0.0337112 1.95879e-10 Final line search alpha, max atom move = 0.5 9.79396e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.427 | 4.427 | 4.427 | 0.0 | 96.88 Neigh | 0.0071485 | 0.0071485 | 0.0071485 | 0.0 | 0.16 Comm | 0.034237 | 0.034237 | 0.034237 | 0.0 | 0.75 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.02 Other | | 0.1003 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 706125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706125 -13.459452 -13.459452 1.6311154 -1.1447443 1.0268981 5.0111924 -13.459452 0 706200 -13.459467 -13.459467 0.089545715 0.16327849 -0.12452896 0.22988762 -13.459467 0 706300 -13.459467 -13.459467 0.0055205214 -0.0021813576 0.035805809 -0.017062887 -13.459467 0 706400 -13.459467 -13.459467 -0.0031309974 0.004313769 0.0034537965 -0.017160558 -13.459467 0 706500 -13.459467 -13.459467 -0.0056707159 -0.016112497 -0.0028182036 0.0019185528 -13.459467 0 706600 -13.459467 -13.459467 -0.00067725164 0.0023391695 -0.001027786 -0.0033431385 -13.459467 0 706700 -13.459467 -13.459467 -0.0027149735 -0.0035443714 -0.0018304361 -0.0027701131 -13.459467 0 706800 -13.459467 -13.459467 -0.00021791174 -0.0001146361 -0.00038226628 -0.00015683286 -13.459467 0 706834 -13.459467 -13.459467 9.2821166e-08 -4.0220994e-06 -3.5284337e-06 7.8289965e-06 -13.459467 0 Loop time of 4.61042 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4594523231 -13.4594671224 -13.4594671224 Force two-norm initial, final = 0.0173561 4.9452e-08 Force max component initial, final = 0.0162662 2.54125e-08 Final line search alpha, max atom move = 0.5 1.27063e-08 Iterations, force evaluations = 709 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4675 | 4.4675 | 4.4675 | 0.0 | 96.90 Neigh | 0.0064209 | 0.0064209 | 0.0064209 | 0.0 | 0.14 Comm | 0.034364 | 0.034364 | 0.034364 | 0.0 | 0.75 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.02 Other | | 0.1012 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 706834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706834 -13.459519 -13.459519 0.0056184917 0.064920939 0.093910022 -0.14197549 -13.459519 0 706900 -13.459519 -13.459519 -0.00041484639 -0.0011618846 -0.00048765687 0.00040500226 -13.459519 0 706956 -13.459519 -13.459519 -2.6152825e-05 -0.00015573268 6.013948e-05 1.713472e-05 -13.459519 0 Loop time of 0.770315 on 1 procs for 122 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4595187127 -13.4595187253 -13.4595187253 Force two-norm initial, final = 0.000599763 7.98846e-07 Force max component initial, final = 0.000460877 5.05535e-07 Final line search alpha, max atom move = 0.5 2.52768e-07 Iterations, force evaluations = 122 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74741 | 0.74741 | 0.74741 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057716 | 0.0057716 | 0.0057716 | 0.0 | 0.75 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Other | | 0.01698 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706956 -13.460706 -13.460706 -1.6414691 1.2217438 -1.0765652 -5.0695858 -13.460706 0 707000 -13.460722 -13.460722 -0.62070428 -0.51561258 -0.51941389 -0.82708638 -13.460722 0 707100 -13.460722 -13.460722 0.020402535 0.011497615 0.0018550026 0.047854987 -13.460722 0 707200 -13.460722 -13.460722 -0.00093852077 0.0048940373 0.00036973838 -0.008079338 -13.460722 0 707300 -13.460722 -13.460722 -0.0016218945 -0.0042323718 -0.009243666 0.0086103544 -13.460722 0 707400 -13.460722 -13.460722 0.0004609256 -0.00026604862 0.00012232748 0.0015264979 -13.460722 0 707500 -13.460722 -13.460722 0.00062860196 -9.2537696e-05 0.00021026519 0.0017680784 -13.460722 0 707600 -13.460722 -13.460722 3.9652239e-05 3.7968123e-05 -3.1735662e-05 0.00011272426 -13.460722 0 707660 -13.460722 -13.460722 -8.7547628e-07 1.6897422e-06 1.3084842e-06 -5.6246552e-06 -13.460722 0 Loop time of 4.49304 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4607061181 -13.4607223473 -13.4607223473 Force two-norm initial, final = 0.0176413 3.71195e-08 Force max component initial, final = 0.0164568 1.82588e-08 Final line search alpha, max atom move = 0.5 9.12938e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3551 | 4.3551 | 4.3551 | 0.0 | 96.93 Neigh | 0.0036962 | 0.0036962 | 0.0036962 | 0.0 | 0.08 Comm | 0.033623 | 0.033623 | 0.033623 | 0.0 | 0.75 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.02 Other | | 0.09973 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 707660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707660 -13.463006 -13.463006 -3.6679618 1.7009293 -2.2020071 -10.502808 -13.463006 0 707700 -13.463067 -13.463067 -0.011502882 -0.076327019 -0.092489442 0.13430782 -13.463067 0 707800 -13.46307 -13.46307 -0.19438246 0.02606886 -0.26817646 -0.34103979 -13.46307 0 707900 -13.46307 -13.46307 0.0049309548 0.02466005 0.071013105 -0.080880291 -13.46307 0 708000 -13.46307 -13.46307 0.011793838 -0.0016091908 0.037006238 -1.5533576e-05 -13.46307 0 708100 -13.46307 -13.46307 0.017905427 0.027341624 0.013116188 0.01325847 -13.46307 0 708200 -13.46307 -13.46307 0.0017408284 0.0070622791 0.00080665553 -0.0026464494 -13.46307 0 708300 -13.46307 -13.46307 -0.00010745127 -0.0002103308 0.00016130504 -0.00027332805 -13.46307 0 708367 -13.46307 -13.46307 2.0006503e-05 2.0897097e-05 1.91513e-05 1.9971112e-05 -13.46307 0 Loop time of 4.60549 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4630059206 -13.46306988 -13.46306988 Force two-norm initial, final = 0.0359277 1.63548e-07 Force max component initial, final = 0.0340918 6.78205e-08 Final line search alpha, max atom move = 0.5 3.39102e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4569 | 4.4569 | 4.4569 | 0.0 | 96.77 Neigh | 0.011784 | 0.011784 | 0.011784 | 0.0 | 0.26 Comm | 0.034629 | 0.034629 | 0.034629 | 0.0 | 0.75 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.02 Other | | 0.1013 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 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 : 708367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708367 -13.466377 -13.466377 -5.321958 2.5471751 -3.2669746 -15.246074 -13.466377 0 708400 -13.466502 -13.466502 -0.28343022 -0.62726194 -0.62823851 0.40520977 -13.466502 0 708500 -13.46651 -13.46651 -0.052640043 -0.37887828 0.20387382 0.017084339 -13.46651 0 708600 -13.466514 -13.466514 0.021140929 0.063187013 0.0055635199 -0.0053277471 -13.466514 0 708700 -13.466514 -13.466514 0.00466463 0.0033987846 0.0042784788 0.0063166265 -13.466514 0 708800 -13.466514 -13.466514 0.00023101808 0.00054516871 -0.00041320975 0.00056109527 -13.466514 0 708898 -13.466514 -13.466514 3.821859e-06 -2.1061578e-06 -7.8229628e-06 2.1394698e-05 -13.466514 0 Loop time of 3.48357 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 = -13.4663773095 -13.4665137917 -13.4665137917 Force two-norm initial, final = 0.0522328 1.01239e-07 Force max component initial, final = 0.0494815 6.94382e-08 Final line search alpha, max atom move = 1 6.94382e-08 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3715 | 3.3715 | 3.3715 | 0.0 | 96.78 Neigh | 0.010007 | 0.010007 | 0.010007 | 0.0 | 0.29 Comm | 0.025889 | 0.025889 | 0.025889 | 0.0 | 0.74 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.02 Other | | 0.07543 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 708898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708898 -13.470741 -13.470741 -6.6755024 3.515561 -4.2582478 -19.28382 -13.470741 0 708900 -13.470753 -13.470753 -1.8962085 -2.619224 -2.5008857 -0.56851597 -13.470753 0 709000 -13.470958 -13.470958 -0.073480424 -0.34357559 -0.14482894 0.26796327 -13.470958 0 709100 -13.470961 -13.470961 0.2373099 0.1044349 0.52553144 0.081963366 -13.470961 0 709200 -13.470963 -13.470963 0.066593197 0.30894693 0.0109366 -0.12010394 -13.470963 0 709300 -13.470964 -13.470964 0.065110675 -0.00086035699 0.068940353 0.12725203 -13.470964 0 709400 -13.470965 -13.470965 -0.02923863 -0.024763722 0.0019017324 -0.0648539 -13.470965 0 709500 -13.470965 -13.470965 0.00051646476 -0.0087759814 -0.021935024 0.032260399 -13.470965 0 709600 -13.470965 -13.470965 -0.0044918636 -0.0054284797 -0.00447447 -0.003572641 -13.470965 0 709700 -13.470965 -13.470965 0.00053304544 0.00078008862 0.00042970019 0.00038934751 -13.470965 0 709800 -13.470965 -13.470965 -6.5326228e-06 -3.298555e-05 -1.5672921e-05 2.9060603e-05 -13.470965 0 709900 -13.470965 -13.470965 -4.5087361e-07 -3.4768132e-07 -1.4232776e-08 -9.9070673e-07 -13.470965 0 710000 -13.470965 -13.470965 5.3935584e-08 1.9832661e-08 8.6733243e-08 5.5240849e-08 -13.470965 0 710051 -13.470965 -13.470965 1.8076402e-08 1.9716123e-08 1.8179873e-08 1.633321e-08 -13.470965 0 Loop time of 7.47192 on 1 procs for 1153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4707408054 -13.4709646389 -13.4709646389 Force two-norm initial, final = 0.0663146 1.02584e-10 Force max component initial, final = 0.0625737 6.39565e-11 Final line search alpha, max atom move = 1 6.39565e-11 Iterations, force evaluations = 1153 2303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2343 | 7.2343 | 7.2343 | 0.0 | 96.82 Neigh | 0.018334 | 0.018334 | 0.018334 | 0.0 | 0.25 Comm | 0.055364 | 0.055364 | 0.055364 | 0.0 | 0.74 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.02 Other | | 0.1624 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710051 -13.475925 -13.475925 -7.774307 4.3506597 -5.2575942 -22.415986 -13.475925 0 710100 -13.476219 -13.476219 -1.579431 -2.0815705 -1.9866966 -0.67002604 -13.476219 0 710200 -13.476234 -13.476234 -0.08878788 -0.28688233 0.097475476 -0.076956785 -13.476234 0 710300 -13.476234 -13.476234 -0.018037606 0.005334159 -0.037396468 -0.022050508 -13.476234 0 710400 -13.476235 -13.476235 -0.017354882 -0.047387463 0.024434146 -0.02911133 -13.476235 0 710500 -13.476235 -13.476235 -0.0003245231 0.00052726637 -0.0010575271 -0.00044330856 -13.476235 0 710600 -13.476235 -13.476235 7.8497191e-05 0.0013603162 -0.0013908594 0.00026603477 -13.476235 0 710700 -13.476235 -13.476235 5.7567889e-06 1.6963308e-05 1.0015623e-06 -6.9450344e-07 -13.476235 0 710757 -13.476235 -13.476235 -2.3985616e-09 -5.1264878e-07 -3.756952e-07 8.811483e-07 -13.476235 0 Loop time of 4.53156 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4759254824 -13.4762346063 -13.4762346063 Force two-norm initial, final = 0.0774536 1.39916e-08 Force max component initial, final = 0.0727192 3.18277e-09 Final line search alpha, max atom move = 0.5 1.59138e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3641 | 4.3641 | 4.3641 | 0.0 | 96.30 Neigh | 0.031774 | 0.031774 | 0.031774 | 0.0 | 0.70 Comm | 0.035612 | 0.035612 | 0.035612 | 0.0 | 0.79 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.02 Other | | 0.09918 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 32 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 : 710757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710757 -13.481613 -13.481613 -8.4480757 5.0414633 -6.2189482 -24.166742 -13.481613 0 710800 -13.481959 -13.481959 -2.0822244 0.71552071 -5.3035593 -1.6586345 -13.481959 0 710900 -13.481977 -13.481977 -0.002133739 0.011491713 -0.0037100226 -0.014182907 -13.481977 0 711000 -13.481977 -13.481977 0.0069314488 -0.0002940644 0.025000727 -0.0039123163 -13.481977 0 711100 -13.481977 -13.481977 0.0318548 0.045672064 0.013909626 0.035982712 -13.481977 0 711200 -13.481977 -13.481977 -0.0036578425 0.0047632777 -0.00031577096 -0.015421034 -13.481977 0 711300 -13.481977 -13.481977 -0.0030276888 -0.00067716343 -0.00045090301 -0.0079549999 -13.481977 0 711400 -13.481977 -13.481977 -0.00098245824 -0.0007532775 -0.00025418196 -0.0019399153 -13.481977 0 711500 -13.481977 -13.481977 -2.8652875e-05 -0.00088781556 0.00017488346 0.00062697348 -13.481977 0 711513 -13.481977 -13.481977 0.00010136795 0.0014727963 0.00052142602 -0.0016901185 -13.481977 0 Loop time of 4.90172 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4816131906 -13.4819771851 -13.4819771851 Force two-norm initial, final = 0.0841141 7.58459e-06 Force max component initial, final = 0.0783764 5.48159e-06 Final line search alpha, max atom move = 1 5.48159e-06 Iterations, force evaluations = 756 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.728 | 4.728 | 4.728 | 0.0 | 96.46 Neigh | 0.026885 | 0.026885 | 0.026885 | 0.0 | 0.55 Comm | 0.037901 | 0.037901 | 0.037901 | 0.0 | 0.77 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.02 Other | | 0.1079 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711513 -13.487242 -13.487242 -8.2043647 5.8870892 -6.9249057 -23.575277 -13.487242 0 711600 -13.487585 -13.487585 0.17210919 0.21850788 0.25326639 0.0445533 -13.487585 0 711700 -13.487589 -13.487589 -0.038792294 -0.025241208 -0.0013046023 -0.089831073 -13.487589 0 711800 -13.487589 -13.487589 0.0038822236 0.0074270567 -0.0019539118 0.0061735261 -13.487589 0 711900 -13.487589 -13.487589 -0.0006018117 -0.001509474 -0.0012306231 0.000934662 -13.487589 0 712000 -13.487589 -13.487589 -0.00046912169 -0.00036895402 -0.00031493001 -0.00072348106 -13.487589 0 712100 -13.487589 -13.487589 7.2788995e-05 0.00028076799 -0.00010935508 4.695407e-05 -13.487589 0 712200 -13.487589 -13.487589 4.7895778e-05 -4.0005705e-05 0.00013338404 5.0308996e-05 -13.487589 0 712219 -13.487589 -13.487589 2.1781045e-09 -6.8697439e-07 4.0697998e-07 2.8652872e-07 -13.487589 0 Loop time of 4.63203 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4872421132 -13.4875889745 -13.4875889745 Force two-norm initial, final = 0.0834056 2.03364e-08 Force max component initial, final = 0.0764347 3.77832e-09 Final line search alpha, max atom move = 0.5 1.88916e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4578 | 4.4578 | 4.4578 | 0.0 | 96.24 Neigh | 0.035359 | 0.035359 | 0.035359 | 0.0 | 0.76 Comm | 0.036841 | 0.036841 | 0.036841 | 0.0 | 0.80 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.02 Other | | 0.1011 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 37 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 : 712219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712219 -13.491894 -13.491894 -6.5017772 6.6603882 -7.3140475 -18.851672 -13.491894 0 712300 -13.492122 -13.492122 0.02584277 0.003012196 0.039588243 0.03492787 -13.492122 0 712400 -13.492124 -13.492124 0.11038303 -0.0088287063 0.29114602 0.048831777 -13.492124 0 712500 -13.492124 -13.492124 0.0022747124 0.00070499968 -0.0018900374 0.008009175 -13.492124 0 712600 -13.492124 -13.492124 -0.00021065316 -0.00034844885 -0.0002108667 -7.2643942e-05 -13.492124 0 712700 -13.492124 -13.492124 -4.8763853e-06 -9.3818959e-06 -4.5786164e-05 4.0538904e-05 -13.492124 0 712800 -13.492124 -13.492124 3.6437237e-06 4.537401e-06 3.4823803e-06 2.9113899e-06 -13.492124 0 712900 -13.492124 -13.492124 -9.1601453e-08 1.1924644e-07 -4.8689869e-08 -3.4536093e-07 -13.492124 0 712924 -13.492124 -13.492124 2.0730614e-10 -7.4012974e-10 3.9390597e-09 -2.5770115e-09 -13.492124 0 Loop time of 4.57261 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4918941919 -13.492123664 -13.492123664 Force two-norm initial, final = 0.0701859 2.49923e-11 Force max component initial, final = 0.0611024 1.27663e-11 Final line search alpha, max atom move = 0.5 6.38316e-12 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4149 | 4.4149 | 4.4149 | 0.0 | 96.55 Neigh | 0.021426 | 0.021426 | 0.021426 | 0.0 | 0.47 Comm | 0.035153 | 0.035153 | 0.035153 | 0.0 | 0.77 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.02 Other | | 0.1001 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 712924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712924 -13.494347 -13.494347 -3.4488906 6.9997903 -7.1800141 -10.166448 -13.494347 0 713000 -13.494412 -13.494412 0.02245741 -0.235235 0.050061574 0.25254566 -13.494412 0 713100 -13.494413 -13.494413 -0.0039585324 -0.0098717767 -0.01305796 0.01105414 -13.494413 0 713200 -13.494413 -13.494413 0.0063496437 0.014802316 0.014567247 -0.010320631 -13.494413 0 713300 -13.494413 -13.494413 0.00022976203 0.00020335022 0.00036288749 0.00012304838 -13.494413 0 713400 -13.494413 -13.494413 2.0821878e-05 1.8032611e-05 1.7562542e-05 2.6870481e-05 -13.494413 0 713500 -13.494413 -13.494413 1.4979017e-07 2.0991357e-07 -3.0206536e-07 5.415223e-07 -13.494413 0 713600 -13.494413 -13.494413 -4.28089e-08 -5.7541925e-08 -4.4831768e-08 -2.6053007e-08 -13.494413 0 713700 -13.494413 -13.494413 2.4065258e-09 -5.6148002e-09 5.2404302e-09 7.5939475e-09 -13.494413 0 713800 -13.494413 -13.494413 6.7535177e-11 1.3482018e-10 -6.707489e-10 7.3853425e-10 -13.494413 0 713823 -13.494413 -13.494413 1.0893515e-10 2.4917681e-10 3.8324633e-11 3.9304005e-11 -13.494413 0 Loop time of 5.85079 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4943473517 -13.4944131964 -13.4944131964 Force two-norm initial, final = 0.0467623 8.75667e-13 Force max component initial, final = 0.0329444 8.07206e-13 Final line search alpha, max atom move = 1 8.07206e-13 Iterations, force evaluations = 899 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6674 | 5.6674 | 5.6674 | 0.0 | 96.87 Neigh | 0.0096374 | 0.0096374 | 0.0096374 | 0.0 | 0.16 Comm | 0.043612 | 0.043612 | 0.043612 | 0.0 | 0.75 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.02 Other | | 0.1289 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 713823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713823 -13.493416 -13.493416 1.6146147 7.1734659 -6.2684972 3.9388753 -13.493416 0 713900 -13.493428 -13.493428 -0.22122705 -0.13748654 -0.4371637 -0.089030892 -13.493428 0 714000 -13.493428 -13.493428 -0.0043898944 0.0034899324 -0.0029422075 -0.013717408 -13.493428 0 714100 -13.493428 -13.493428 0.0016908921 -0.0057820757 0.0080716724 0.0027830795 -13.493428 0 714200 -13.493428 -13.493428 -0.0035130192 -0.00088116974 -0.0010649967 -0.0085928911 -13.493428 0 714300 -13.493428 -13.493428 0.00082551881 0.00084496059 0.0009354454 0.00069615043 -13.493428 0 714400 -13.493428 -13.493428 -0.00023979218 -0.00062446945 -0.0007284118 0.00063350472 -13.493428 0 714500 -13.493428 -13.493428 -8.0489213e-06 1.9453863e-05 -5.4650477e-06 -3.813558e-05 -13.493428 0 714534 -13.493428 -13.493428 -2.2117339e-09 -5.3693411e-07 1.0452852e-06 -5.1498626e-07 -13.493428 0 Loop time of 4.4595 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4934155784 -13.4934278917 -13.4934278917 Force two-norm initial, final = 0.0335105 7.65662e-09 Force max component initial, final = 0.023243 3.38754e-09 Final line search alpha, max atom move = 0.5 1.69377e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3198 | 4.3198 | 4.3198 | 0.0 | 96.87 Neigh | 0.0069978 | 0.0069978 | 0.0069978 | 0.0 | 0.16 Comm | 0.033588 | 0.033588 | 0.033588 | 0.0 | 0.75 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.02 Other | | 0.09815 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 714534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714534 -13.488619 -13.488619 7.4573182 6.6229975 -4.7280421 20.476999 -13.488619 0 714600 -13.488846 -13.488846 -0.11508766 -0.48298563 -0.0079835498 0.14570619 -13.488846 0 714700 -13.488856 -13.488856 0.057115397 -0.04703733 0.097121085 0.12126244 -13.488856 0 714800 -13.488856 -13.488856 0.019599111 0.011717984 0.013607452 0.033471896 -13.488856 0 714900 -13.488856 -13.488856 0.020730769 0.012147624 0.031948579 0.018096105 -13.488856 0 715000 -13.488856 -13.488856 2.2942106e-05 -0.00062291467 0.00052108868 0.0001706523 -13.488856 0 715100 -13.488856 -13.488856 -0.00040160387 -0.00088173185 -2.9111498e-06 -0.00032016861 -13.488856 0 715200 -13.488856 -13.488856 -5.0688381e-05 6.1541268e-06 -5.8209129e-05 -0.00010001014 -13.488856 0 715202 -13.488856 -13.488856 2.9196425e-05 -3.0032393e-06 -6.3083972e-06 9.6900913e-05 -13.488856 0 Loop time of 4.32964 on 1 procs for 668 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4886187794 -13.4888556741 -13.4888556741 Force two-norm initial, final = 0.0727516 3.1574e-07 Force max component initial, final = 0.0663516 3.13971e-07 Final line search alpha, max atom move = 1 3.13971e-07 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1833 | 4.1833 | 4.1833 | 0.0 | 96.62 Neigh | 0.018632 | 0.018632 | 0.018632 | 0.0 | 0.43 Comm | 0.032653 | 0.032653 | 0.032653 | 0.0 | 0.75 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.02 Other | | 0.09415 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 715202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715202 -13.480668 -13.480668 12.649457 5.1407982 -2.9574818 35.765054 -13.480668 0 715300 -13.481335 -13.481335 -0.47203805 -0.54073258 -0.31185045 -0.56353112 -13.481335 0 715400 -13.481342 -13.481342 -0.24405263 -0.24081557 -0.23053679 -0.26080552 -13.481342 0 715500 -13.481342 -13.481342 -0.032609088 -0.014312969 -0.013467802 -0.070046492 -13.481342 0 715600 -13.481343 -13.481343 -0.062808489 -0.089263631 -0.028442378 -0.070719456 -13.481343 0 715700 -13.481343 -13.481343 0.0049535918 0.0071843113 0.0056939035 0.0019825605 -13.481343 0 715800 -13.481343 -13.481343 -0.0024739354 -0.0040248863 -0.0046216844 0.0012247645 -13.481343 0 715900 -13.481343 -13.481343 0.0001688857 0.00035060434 0.00089632621 -0.00074027344 -13.481343 0 716000 -13.481343 -13.481343 -6.9173112e-05 -7.9239276e-05 -1.7950726e-05 -0.00011032933 -13.481343 0 716100 -13.481343 -13.481343 -3.5409764e-06 3.2581056e-06 -5.0883718e-06 -8.7926629e-06 -13.481343 0 716200 -13.481343 -13.481343 -6.4924532e-07 1.4159501e-06 -2.9408831e-06 -4.2280297e-07 -13.481343 0 716259 -13.481343 -13.481343 8.64435e-11 2.6287338e-09 -3.9902886e-09 1.6208853e-09 -13.481343 0 Loop time of 6.73645 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4806676316 -13.4813430236 -13.4813430236 Force two-norm initial, final = 0.119958 3.05346e-09 Force max component initial, final = 0.115916 6.33141e-10 Final line search alpha, max atom move = 0.5 3.1657e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5214 | 6.5214 | 6.5214 | 0.0 | 96.81 Neigh | 0.016909 | 0.016909 | 0.016909 | 0.0 | 0.25 Comm | 0.05016 | 0.05016 | 0.05016 | 0.0 | 0.74 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.02 Other | | 0.1466 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716259 -13.471004 -13.471004 15.813145 3.091995 -1.4658344 45.813274 -13.471004 0 716300 -13.472008 -13.472008 -2.3687937 -4.2073886 -0.77606554 -2.122927 -13.472008 0 716400 -13.472073 -13.472073 -0.020021163 -0.40492925 0.39418417 -0.049318413 -13.472073 0 716500 -13.472073 -13.472073 -0.0049054049 0.057359313 0.0050316017 -0.077107129 -13.472073 0 716600 -13.472073 -13.472073 0.0019379165 0.0084111407 0.0058988024 -0.0084961935 -13.472073 0 716700 -13.472073 -13.472073 0.0062036883 -0.013209897 0.0016751191 0.030145843 -13.472073 0 716800 -13.472073 -13.472073 0.00012545137 0.00029716516 -0.000107719 0.00018690795 -13.472073 0 716900 -13.472073 -13.472073 6.4456554e-06 -4.7063782e-06 1.9570402e-05 4.4729426e-06 -13.472073 0 717000 -13.472073 -13.472073 3.2186156e-07 1.5303192e-06 5.1515779e-07 -1.0798924e-06 -13.472073 0 717058 -13.472073 -13.472073 2.2991965e-07 1.5067122e-06 -5.1063357e-07 -3.0631971e-07 -13.472073 0 Loop time of 5.21147 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4710043283 -13.4720732855 -13.4720732855 Force two-norm initial, final = 0.15212 5.30185e-09 Force max component initial, final = 0.14854 4.88809e-09 Final line search alpha, max atom move = 1 4.88809e-09 Iterations, force evaluations = 799 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0222 | 5.0222 | 5.0222 | 0.0 | 96.37 Neigh | 0.033875 | 0.033875 | 0.033875 | 0.0 | 0.65 Comm | 0.040463 | 0.040463 | 0.040463 | 0.0 | 0.78 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.02 Other | | 0.1139 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 717058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717058 -13.460983 -13.460983 17.116672 1.1758898 -0.36995011 50.544075 -13.460983 0 717100 -13.462153 -13.462153 -5.2757072 -5.0311607 -6.5521236 -4.2438374 -13.462153 0 717200 -13.462235 -13.462235 -0.18047996 0.98497651 -1.1702135 -0.35620286 -13.462235 0 717300 -13.462237 -13.462237 -0.032421153 -0.0068977977 -0.023784439 -0.066581224 -13.462237 0 717400 -13.462237 -13.462237 -0.00086327578 -0.0020741585 -0.0023860995 0.0018704306 -13.462237 0 717500 -13.462237 -13.462237 2.7630846e-05 2.7771685e-05 2.2654847e-05 3.2466007e-05 -13.462237 0 717562 -13.462237 -13.462237 -1.6184899e-05 -2.5504058e-05 -6.5414744e-06 -1.6509165e-05 -13.462237 0 Loop time of 3.25913 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4609830742 -13.4622366111 -13.4622366111 Force two-norm initial, final = 0.167411 1.01477e-07 Force max component initial, final = 0.16396 8.2788e-08 Final line search alpha, max atom move = 1 8.2788e-08 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1201 | 3.1201 | 3.1201 | 0.0 | 95.73 Neigh | 0.040583 | 0.040583 | 0.040583 | 0.0 | 1.25 Comm | 0.026642 | 0.026642 | 0.026642 | 0.0 | 0.82 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.02 Other | | 0.0712 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 717562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717562 -13.451446 -13.451446 16.804994 -0.67349787 0.28277225 50.805707 -13.451446 0 717600 -13.452603 -13.452603 -2.7281168 -4.3543534 1.5587739 -5.3887709 -13.452603 0 717700 -13.452678 -13.452678 0.13235235 0.10437361 0.39915692 -0.10647348 -13.452678 0 717800 -13.452678 -13.452678 0.026468376 0.16205402 -0.051164092 -0.031484795 -13.452678 0 717900 -13.452678 -13.452678 -0.0060311496 -0.016497673 -0.002256091 0.00066031557 -13.452678 0 718000 -13.452678 -13.452678 0.01187349 0.016886557 0.018765901 -3.1987865e-05 -13.452678 0 718100 -13.452678 -13.452678 0.0020836573 0.0064473483 0.011718944 -0.01191532 -13.452678 0 718200 -13.452678 -13.452678 -0.0003976954 0.00057455005 2.8399346e-05 -0.0017960356 -13.452678 0 718276 -13.452678 -13.452678 -6.4745075e-06 -7.2219436e-06 -4.7581346e-06 -7.4434443e-06 -13.452678 0 Loop time of 4.65946 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4514464558 -13.4526784824 -13.4526784824 Force two-norm initial, final = 0.168206 1.44729e-07 Force max component initial, final = 0.164899 3.81378e-08 Final line search alpha, max atom move = 0.5 1.90689e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4802 | 4.4802 | 4.4802 | 0.0 | 96.15 Neigh | 0.039707 | 0.039707 | 0.039707 | 0.0 | 0.85 Comm | 0.03668 | 0.03668 | 0.03668 | 0.0 | 0.79 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.02 Other | | 0.1019 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 718276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718276 -13.442831 -13.442831 15.536198 -1.5771383 0.48870022 47.697031 -13.442831 0 718300 -13.443806 -13.443806 -0.31504029 -0.15090881 0.55663922 -1.3508513 -13.443806 0 718400 -13.443898 -13.443898 -0.62388231 -0.87524772 -0.70905427 -0.28734495 -13.443898 0 718500 -13.443901 -13.443901 -0.32396892 -0.27029114 -0.21282959 -0.48878601 -13.443901 0 718600 -13.443902 -13.443902 -0.17803804 -0.38370977 -0.18362924 0.033224881 -13.443902 0 718700 -13.443906 -13.443906 -0.021187594 0.27434276 -0.15126753 -0.18663801 -13.443906 0 718800 -13.443907 -13.443907 -0.046571491 -0.1056747 -0.00070536409 -0.033334409 -13.443907 0 718900 -13.443907 -13.443907 -0.00033042026 0.0014185077 -0.0090049881 0.0065952197 -13.443907 0 719000 -13.443907 -13.443907 0.00045300175 -0.00082570809 -0.00065942378 0.0028441371 -13.443907 0 719100 -13.443907 -13.443907 0.0023473602 0.0033505558 0.0032840714 0.0004074535 -13.443907 0 719200 -13.443907 -13.443907 -0.00019007547 -4.056904e-05 -5.9639687e-05 -0.00047001767 -13.443907 0 719300 -13.443907 -13.443907 -5.7437349e-08 -1.2740372e-07 -1.4034856e-07 9.5440236e-08 -13.443907 0 719333 -13.443907 -13.443907 -3.5170606e-10 1.3878027e-09 -2.1765425e-09 -2.6637841e-10 -13.443907 0 Loop time of 6.79514 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4428310366 -13.4439067382 -13.4439067382 Force two-norm initial, final = 0.15799 1.9574e-10 Force max component initial, final = 0.154896 3.841e-11 Final line search alpha, max atom move = 0.5 1.9205e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5698 | 6.5698 | 6.5698 | 0.0 | 96.68 Neigh | 0.022973 | 0.022973 | 0.022973 | 0.0 | 0.34 Comm | 0.051665 | 0.051665 | 0.051665 | 0.0 | 0.76 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.02 Other | | 0.1492 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 23 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 : 719333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719333 -13.441811 -13.441811 3.4366102 0.93156244 -1.0791111 10.457379 -13.441811 0 719400 -13.441867 -13.441867 0.1806342 0.16972016 -0.050551412 0.42273384 -13.441867 0 719500 -13.441868 -13.441868 0.07028314 0.069349783 0.06451748 0.076982158 -13.441868 0 719600 -13.441868 -13.441868 0.027351334 0.036846543 0.047544704 -0.0023372458 -13.441868 0 719700 -13.441868 -13.441868 -0.00086589768 0.013802721 0.00075778178 -0.017158195 -13.441868 0 719800 -13.441868 -13.441868 -0.0061105133 0.00074166185 -0.02692518 0.0078519783 -13.441868 0 719900 -13.441868 -13.441868 0.00073624571 -0.00032495571 0.0023132653 0.00022042755 -13.441868 0 720000 -13.441868 -13.441868 -0.0027635084 -0.0014375899 -0.0071653632 0.00031242797 -13.441868 0 720100 -13.441868 -13.441868 0.00051384643 0.0020769298 -0.00021477612 -0.00032061435 -13.441868 0 720200 -13.441868 -13.441868 0.00065248861 0.00069071064 -0.001149851 0.0024166062 -13.441868 0 720300 -13.441868 -13.441868 0.0001379691 -0.00015899624 0.00024541415 0.00032748939 -13.441868 0 720396 -13.441868 -13.441868 -3.840869e-06 -4.0246112e-06 -3.2721586e-06 -4.2258372e-06 -13.441868 0 Loop time of 6.93641 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4418106946 -13.4418677636 -13.4418677636 Force two-norm initial, final = 0.0349287 8.81649e-08 Force max component initial, final = 0.0339788 1.58452e-08 Final line search alpha, max atom move = 0.5 7.92258e-09 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7188 | 6.7188 | 6.7188 | 0.0 | 96.86 Neigh | 0.010785 | 0.010785 | 0.010785 | 0.0 | 0.16 Comm | 0.051531 | 0.051531 | 0.051531 | 0.0 | 0.74 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.02 Other | | 0.1539 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 720396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720396 -13.433249 -13.433249 13.865321 -1.9422092 0.49279611 43.045377 -13.433249 0 720400 -13.433368 -13.433368 -20.003709 -33.133869 -35.268704 8.3914475 -13.433368 0 720500 -13.434121 -13.434121 -0.057511467 -0.054851567 -0.096361648 -0.021321185 -13.434121 0 720600 -13.434125 -13.434125 0.062655153 0.054332815 0.15156001 -0.017927368 -13.434125 0 720700 -13.434125 -13.434125 -0.062645028 -0.044421355 -0.0023363324 -0.1411774 -13.434125 0 720800 -13.434125 -13.434125 0.018320167 0.069676673 -0.053274231 0.038558061 -13.434125 0 720900 -13.434125 -13.434125 -0.00027717477 0.002093569 -0.003988021 0.0010629277 -13.434125 0 720978 -13.434125 -13.434125 2.1390694e-05 4.5789418e-05 -1.3080307e-05 3.1462969e-05 -13.434125 0 Loop time of 3.74485 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 = -13.4332493399 -13.4341249776 -13.4341249776 Force two-norm initial, final = 0.14267 3.7962e-07 Force max component initial, final = 0.139884 1.48887e-07 Final line search alpha, max atom move = 1 1.48887e-07 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.603 | 3.603 | 3.603 | 0.0 | 96.21 Neigh | 0.029461 | 0.029461 | 0.029461 | 0.0 | 0.79 Comm | 0.029555 | 0.029555 | 0.029555 | 0.0 | 0.79 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.02 Other | | 0.08213 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 31 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 : 720978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720978 -13.426864 -13.426864 11.793702 -2.1881413 0.44985375 37.119394 -13.426864 0 721000 -13.427446 -13.427446 1.2530742 -0.22755284 -1.3059803 5.2927559 -13.427446 0 721100 -13.427519 -13.427519 0.17639669 0.080308414 0.23150448 0.21737719 -13.427519 0 721200 -13.42752 -13.42752 0.039956495 0.017524844 0.062730701 0.039613939 -13.42752 0 721300 -13.42752 -13.42752 -0.01576032 -0.010001308 -0.03050714 -0.0067725109 -13.42752 0 721400 -13.42752 -13.42752 0.0078249983 0.0038458193 0.014007263 0.0056219124 -13.42752 0 721500 -13.42752 -13.42752 0.00030429898 0.00011227483 -0.00011204552 0.00091266762 -13.42752 0 721600 -13.42752 -13.42752 -1.0781326e-06 2.7749843e-05 4.4422025e-05 -7.5406266e-05 -13.42752 0 721700 -13.42752 -13.42752 -8.2057365e-06 -2.5841841e-06 -1.2825886e-05 -9.2071394e-06 -13.42752 0 721800 -13.42752 -13.42752 2.8652124e-07 -1.1928864e-06 1.5592873e-06 4.9316276e-07 -13.42752 0 721900 -13.42752 -13.42752 1.1614112e-07 4.2150742e-07 -6.3528474e-08 -9.5555971e-09 -13.42752 0 721952 -13.42752 -13.42752 -2.8445748e-07 -4.5997302e-07 -6.2172339e-08 -3.3122707e-07 -13.42752 0 Loop time of 6.36595 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.426863944 -13.4275197209 -13.4275197209 Force two-norm initial, final = 0.123123 1.89211e-09 Force max component initial, final = 0.120687 1.49627e-09 Final line search alpha, max atom move = 1 1.49627e-09 Iterations, force evaluations = 974 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1439 | 6.1439 | 6.1439 | 0.0 | 96.51 Neigh | 0.031886 | 0.031886 | 0.031886 | 0.0 | 0.50 Comm | 0.04875 | 0.04875 | 0.04875 | 0.0 | 0.77 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.02 Other | | 0.14 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 721952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721952 -13.42158 -13.42158 9.6487265 -2.3597909 0.3499918 30.955979 -13.42158 0 722000 -13.422021 -13.422021 -0.06098465 0.077738297 -0.14622729 -0.11446496 -13.422021 0 722100 -13.42204 -13.42204 0.079310035 -0.118039 0.067814249 0.28815486 -13.42204 0 722200 -13.422041 -13.422041 0.015737004 0.00037403606 0.06109423 -0.014257255 -13.422041 0 722300 -13.422041 -13.422041 0.024657502 0.06364158 -0.013179816 0.023510743 -13.422041 0 722400 -13.422041 -13.422041 0.00018610925 0.0019110563 0.00099145372 -0.0023441823 -13.422041 0 722462 -13.422041 -13.422041 6.9577706e-05 -5.91144e-05 -0.00051020658 0.0007780541 -13.422041 0 Loop time of 3.39219 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4215800482 -13.4220410863 -13.4220410863 Force two-norm initial, final = 0.102804 3.54811e-06 Force max component initial, final = 0.100693 2.53083e-06 Final line search alpha, max atom move = 1 2.53083e-06 Iterations, force evaluations = 510 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2632 | 3.2632 | 3.2632 | 0.0 | 96.20 Neigh | 0.02842 | 0.02842 | 0.02842 | 0.0 | 0.84 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 0.77 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.02 Other | | 0.07354 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 722462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722462 -13.41735 -13.41735 7.7431215 -2.1164463 0.41398201 24.931829 -13.41735 0 722500 -13.417634 -13.417634 0.25226418 0.38951934 -0.075297725 0.44257092 -13.417634 0 722600 -13.417652 -13.417652 -0.0080712364 0.0091117468 -0.034482683 0.0011572272 -13.417652 0 722700 -13.417652 -13.417652 -0.054202603 -0.067566616 -0.032533341 -0.062507851 -13.417652 0 722800 -13.417652 -13.417652 -0.0030161503 -0.01088473 0.01546823 -0.013631951 -13.417652 0 722900 -13.417652 -13.417652 0.0026469058 0.0054097147 0.001949128 0.00058187465 -13.417652 0 723000 -13.417652 -13.417652 -0.00039722152 -0.00032154695 0.00051479783 -0.0013849154 -13.417652 0 723100 -13.417652 -13.417652 -0.00010517038 0.0002334601 -0.00019961865 -0.00034935258 -13.417652 0 723169 -13.417652 -13.417652 6.2248388e-08 -1.0842917e-07 1.8709402e-07 1.0808031e-07 -13.417652 0 Loop time of 4.57024 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4173496209 -13.417651715 -13.417651715 Force two-norm initial, final = 0.0828609 2.41103e-08 Force max component initial, final = 0.0811285 5.09785e-09 Final line search alpha, max atom move = 0.5 2.54892e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4125 | 4.4125 | 4.4125 | 0.0 | 96.55 Neigh | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.49 Comm | 0.03467 | 0.03467 | 0.03467 | 0.0 | 0.76 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.02 Other | | 0.09984 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 723169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723169 -13.414122 -13.414122 5.9620537 -1.5315551 0.35207097 19.065645 -13.414122 0 723200 -13.414281 -13.414281 -1.6626552 -0.84326072 -1.7387106 -2.4059944 -13.414281 0 723300 -13.414295 -13.414295 -0.0066279706 -0.39566484 0.48595622 -0.11017529 -13.414295 0 723400 -13.414299 -13.414299 -0.2133696 0.17324983 -0.47605519 -0.33730345 -13.414299 0 723500 -13.4143 -13.4143 0.17712497 -0.00021541578 0.38080324 0.15078708 -13.4143 0 723600 -13.414301 -13.414301 -0.042163185 -0.044123265 0.0047209049 -0.087087196 -13.414301 0 723700 -13.414301 -13.414301 -0.0012967309 -0.021738217 -0.002399716 0.020247741 -13.414301 0 723800 -13.414301 -13.414301 0.00063815917 0.0013731038 0.00057750265 -3.6128925e-05 -13.414301 0 723900 -13.414301 -13.414301 0.0013171367 0.0042414267 -0.00081617109 0.0005261544 -13.414301 0 723909 -13.414301 -13.414301 3.3976322e-05 5.5739872e-05 0.00016228631 -0.00011609722 -13.414301 0 Loop time of 4.84928 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4141219297 -13.4143006313 -13.4143006313 Force two-norm initial, final = 0.0633437 1.40829e-06 Force max component initial, final = 0.0620592 5.28364e-07 Final line search alpha, max atom move = 1 5.28364e-07 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6904 | 4.6904 | 4.6904 | 0.0 | 96.72 Neigh | 0.014576 | 0.014576 | 0.014576 | 0.0 | 0.30 Comm | 0.036547 | 0.036547 | 0.036547 | 0.0 | 0.75 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.02 Other | | 0.1068 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 723909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723909 -13.411862 -13.411862 3.9159881 -1.5161473 0.19373185 13.07038 -13.411862 0 724000 -13.411946 -13.411946 0.13616239 -0.10917072 0.34107378 0.1765841 -13.411946 0 724100 -13.411948 -13.411948 0.11965117 0.1681103 -0.079814639 0.27065784 -13.411948 0 724200 -13.411948 -13.411948 0.077018553 0.10375905 0.15981932 -0.03252271 -13.411948 0 724300 -13.411949 -13.411949 -0.00070988393 -0.00068997613 -0.0018091557 0.00036948 -13.411949 0 724400 -13.411949 -13.411949 0.0021366234 0.0011139528 0.0042088537 0.0010870636 -13.411949 0 724500 -13.411949 -13.411949 1.8790985e-07 -6.9787729e-06 2.4043183e-07 7.3020706e-06 -13.411949 0 724600 -13.411949 -13.411949 -9.5400306e-07 -2.6518526e-06 -1.4080882e-06 1.1979316e-06 -13.411949 0 724629 -13.411949 -13.411949 -6.0970546e-10 3.6290244e-08 -2.9675573e-08 -8.4437872e-09 -13.411949 0 Loop time of 4.67962 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4118618519 -13.4119490345 -13.4119490345 Force two-norm initial, final = 0.0435942 2.27004e-10 Force max component initial, final = 0.0425549 1.18177e-10 Final line search alpha, max atom move = 0.5 5.90884e-11 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5339 | 4.5339 | 4.5339 | 0.0 | 96.89 Neigh | 0.0069821 | 0.0069821 | 0.0069821 | 0.0 | 0.15 Comm | 0.034853 | 0.034853 | 0.034853 | 0.0 | 0.74 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.02 Other | | 0.1029 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 724629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724629 -13.410541 -13.410541 2.5428216 -0.48972558 0.12769705 7.9904933 -13.410541 0 724700 -13.410572 -13.410572 0.028149107 0.034730435 0.029643634 0.020073252 -13.410572 0 724800 -13.410572 -13.410572 0.0089725235 0.0087770733 0.021602071 -0.003461574 -13.410572 0 724900 -13.410572 -13.410572 -0.013424256 -0.022105516 -0.0037996621 -0.014367591 -13.410572 0 725000 -13.410572 -13.410572 0.029345254 0.030896486 0.029902467 0.027236811 -13.410572 0 725100 -13.410572 -13.410572 0.0007091875 0.00044766766 0.00057788338 0.0011020115 -13.410572 0 725200 -13.410572 -13.410572 -0.00058166513 -0.00055337826 -0.00046911466 -0.00072250247 -13.410572 0 725300 -13.410572 -13.410572 0.00057019321 0.00053792819 0.00059461129 0.00057804015 -13.410572 0 725333 -13.410572 -13.410572 -6.8053239e-06 1.7544026e-05 1.8113029e-05 -5.6073026e-05 -13.410572 0 Loop time of 4.51749 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.41054094 -13.4105723571 -13.4105723571 Force two-norm initial, final = 0.0264955 3.20499e-07 Force max component initial, final = 0.02602 1.82596e-07 Final line search alpha, max atom move = 0.5 9.12978e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3764 | 4.3764 | 4.3764 | 0.0 | 96.88 Neigh | 0.0062211 | 0.0062211 | 0.0062211 | 0.0 | 0.14 Comm | 0.034049 | 0.034049 | 0.034049 | 0.0 | 0.75 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.02 Other | | 0.09982 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 725333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725333 -13.410142 -13.410142 0.85087782 -0.027794393 0.094194281 2.4862336 -13.410142 0 725400 -13.410145 -13.410145 0.011547071 0.070595287 -0.14273922 0.10678514 -13.410145 0 725500 -13.410145 -13.410145 0.085888367 0.055557473 0.12976122 0.072346409 -13.410145 0 725600 -13.410145 -13.410145 -0.013406724 -0.0057871319 0.016433383 -0.050866424 -13.410145 0 725700 -13.410145 -13.410145 -1.3759702e-05 -0.00017425995 -7.4694077e-06 0.00014045025 -13.410145 0 725800 -13.410145 -13.410145 0.0002667433 0.00082704961 0.00022829996 -0.00025511966 -13.410145 0 725881 -13.410145 -13.410145 -0.00032002321 -0.00053414224 -0.00013781735 -0.00028811004 -13.410145 0 Loop time of 3.484 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4101416491 -13.4101447916 -13.4101447916 Force two-norm initial, final = 0.00823698 2.71078e-06 Force max component initial, final = 0.00809698 1.73962e-06 Final line search alpha, max atom move = 1 1.73962e-06 Iterations, force evaluations = 548 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3761 | 3.3761 | 3.3761 | 0.0 | 96.90 Neigh | 0.0045519 | 0.0045519 | 0.0045519 | 0.0 | 0.13 Comm | 0.02593 | 0.02593 | 0.02593 | 0.0 | 0.74 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.02 Other | | 0.07675 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725881 -13.410648 -13.410648 -0.99551214 0.070593097 -0.12219854 -2.934931 -13.410648 0 725900 -13.410651 -13.410651 -0.0022807734 -0.043436226 -0.050262129 0.086856035 -13.410651 0 726000 -13.410652 -13.410652 0.0098264025 0.012490957 0.0062313156 0.010756935 -13.410652 0 726100 -13.410652 -13.410652 0.0022761878 0.0081278325 -0.017857756 0.016558487 -13.410652 0 726200 -13.410652 -13.410652 -0.0017268616 -0.0025913667 -0.0049111399 0.0023219219 -13.410652 0 726300 -13.410652 -13.410652 0.0021796115 0.0040855132 -0.0002719103 0.0027252316 -13.410652 0 726400 -13.410652 -13.410652 0.00041120569 -4.0673678e-05 0.00076613872 0.00050815202 -13.410652 0 726500 -13.410652 -13.410652 9.2177071e-05 0.00013410641 5.5177242e-05 8.7247565e-05 -13.410652 0 726600 -13.410652 -13.410652 1.777099e-05 2.9353429e-05 1.9443903e-05 4.5156371e-06 -13.410652 0 726700 -13.410652 -13.410652 -5.5197795e-07 -1.0265624e-06 -9.6390531e-07 3.3453391e-07 -13.410652 0 726800 -13.410652 -13.410652 1.3110691e-09 2.5168571e-09 3.8881275e-09 -2.4717773e-09 -13.410652 0 726850 -13.410652 -13.410652 4.6776031e-09 2.692127e-09 4.7209776e-09 6.6197048e-09 -13.410652 0 Loop time of 6.38956 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4106475813 -13.4106518049 -13.4106518049 Force two-norm initial, final = 0.00971568 2.8139e-11 Force max component initial, final = 0.00955861 2.15593e-11 Final line search alpha, max atom move = 1 2.15593e-11 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1976 | 6.1976 | 6.1976 | 0.0 | 97.00 Neigh | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.03 Comm | 0.047042 | 0.047042 | 0.047042 | 0.0 | 0.74 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.02 Other | | 0.142 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 726850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726850 -13.41207 -13.41207 -2.2498967 0.81284893 0.16735326 -7.7298924 -13.41207 0 726900 -13.412102 -13.412102 1.3229112 1.4618471 1.4070701 1.0998164 -13.412102 0 727000 -13.412103 -13.412103 0.080194028 0.1460341 0.06804953 0.026498458 -13.412103 0 727100 -13.412103 -13.412103 0.018047804 0.015565229 0.033843858 0.004734326 -13.412103 0 727200 -13.412103 -13.412103 0.01220213 0.017787766 0.00021377052 0.018604853 -13.412103 0 727300 -13.412103 -13.412103 0.00078104057 0.0010928518 0.00019498818 0.0010552817 -13.412103 0 727391 -13.412103 -13.412103 -8.663213e-05 -5.3968248e-05 -5.9456062e-05 -0.00014647208 -13.412103 0 Loop time of 3.40097 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.412070499 -13.4121028596 -13.4121028596 Force two-norm initial, final = 0.0257506 5.83613e-07 Force max component initial, final = 0.025174 4.77017e-07 Final line search alpha, max atom move = 1 4.77017e-07 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.294 | 3.294 | 3.294 | 0.0 | 96.86 Neigh | 0.0053716 | 0.0053716 | 0.0053716 | 0.0 | 0.16 Comm | 0.025829 | 0.025829 | 0.025829 | 0.0 | 0.76 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.02 Other | | 0.07506 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 727391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727391 -13.41443 -13.41443 -4.008491 1.0898556 -0.30865538 -12.806673 -13.41443 0 727400 -13.414493 -13.414493 -1.4954954 4.6378274 -1.99529 -7.1290237 -13.414493 0 727500 -13.414519 -13.414519 0.24300284 0.10732013 0.42100875 0.20067965 -13.414519 0 727600 -13.41452 -13.41452 -0.0077874482 -0.030135218 0.026372752 -0.019599878 -13.41452 0 727700 -13.41452 -13.41452 -0.020885572 -0.016056835 -0.027173502 -0.01942638 -13.41452 0 727800 -13.41452 -13.41452 0.0040416972 0.010574102 0.0086024681 -0.0070514784 -13.41452 0 727900 -13.41452 -13.41452 -0.00046281869 -0.00061028114 -0.00021271 -0.00056546495 -13.41452 0 728000 -13.41452 -13.41452 0.00047295241 -0.00044053872 0.00066866452 0.0011907314 -13.41452 0 728100 -13.41452 -13.41452 2.1147312e-06 -0.00016278591 9.706818e-05 7.2061919e-05 -13.41452 0 728103 -13.41452 -13.41452 6.084024e-06 6.5035601e-06 5.9394519e-06 5.80906e-06 -13.41452 0 Loop time of 4.62413 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4144300339 -13.414519644 -13.414519644 Force two-norm initial, final = 0.0425738 1.39668e-07 Force max component initial, final = 0.0417032 3.01153e-08 Final line search alpha, max atom move = 0.5 1.50577e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4755 | 4.4755 | 4.4755 | 0.0 | 96.79 Neigh | 0.012796 | 0.012796 | 0.012796 | 0.0 | 0.28 Comm | 0.034302 | 0.034302 | 0.034302 | 0.0 | 0.74 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.02 Other | | 0.1006 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 728103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728103 -13.41776 -13.41776 -5.4443703 1.4722569 -0.27829552 -17.527072 -13.41776 0 728200 -13.417933 -13.417933 0.39318471 0.18533635 0.43814061 0.55607717 -13.417933 0 728300 -13.417934 -13.417934 0.044394008 0.08445104 0.050668814 -0.0019378297 -13.417934 0 728400 -13.417934 -13.417934 -0.009021677 0.011524828 0.012442746 -0.051032605 -13.417934 0 728500 -13.417934 -13.417934 0.0039866101 -0.0079632008 0.017218845 0.0027041865 -13.417934 0 728600 -13.417934 -13.417934 -0.012268738 -0.0091064298 -0.015033984 -0.012665801 -13.417934 0 728700 -13.417934 -13.417934 -0.0002838925 0.0085583165 -0.010102951 0.00069295682 -13.417934 0 728800 -13.417934 -13.417934 0.0061400146 0.0070972676 0.005387757 0.0059350193 -13.417934 0 728900 -13.417934 -13.417934 -0.00016420051 0.00047794978 -0.00091290359 -5.7647709e-05 -13.417934 0 729000 -13.417934 -13.417934 -0.00012845373 -0.0002743949 1.51646e-05 -0.0001261309 -13.417934 0 729100 -13.417934 -13.417934 -8.1970809e-05 -9.4719704e-05 -5.2357013e-05 -9.8835711e-05 -13.417934 0 729160 -13.417934 -13.417934 -1.731094e-09 8.1259678e-08 6.1875038e-08 -1.48328e-07 -13.417934 0 Loop time of 6.82551 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.417760278 -13.4179335602 -13.4179335602 Force two-norm initial, final = 0.0582653 4.11728e-09 Force max component initial, final = 0.0570643 7.37111e-10 Final line search alpha, max atom move = 0.5 3.68555e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6083 | 6.6083 | 6.6083 | 0.0 | 96.82 Neigh | 0.016638 | 0.016638 | 0.016638 | 0.0 | 0.24 Comm | 0.05063 | 0.05063 | 0.05063 | 0.0 | 0.74 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.02 Other | | 0.1486 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 729160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729160 -13.422103 -13.422103 -7.0533463 1.6907991 -0.38384203 -22.466996 -13.422103 0 729200 -13.42237 -13.42237 -0.08855283 -0.82881343 0.45336654 0.1097884 -13.42237 0 729300 -13.42239 -13.42239 0.078390398 0.088121026 -0.20212121 0.34917138 -13.42239 0 729400 -13.422391 -13.422391 -0.12113881 -0.11790556 -0.16933655 -0.07617433 -13.422391 0 729500 -13.422391 -13.422391 0.10620492 0.054631582 0.11207542 0.15190777 -13.422391 0 729600 -13.422391 -13.422391 0.025948522 0.02983208 0.010993246 0.03702024 -13.422391 0 729700 -13.422391 -13.422391 -0.0035412508 -0.0042122985 0.0010981508 -0.0075096047 -13.422391 0 729800 -13.422391 -13.422391 1.5547039e-05 2.2285404e-05 -4.3860704e-05 6.8216418e-05 -13.422391 0 729896 -13.422391 -13.422391 2.2649022e-07 -1.0877158e-07 3.4458056e-07 4.4366169e-07 -13.422391 0 Loop time of 4.70354 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4221034774 -13.4223910711 -13.4223910711 Force two-norm initial, final = 0.0746153 2.7074e-08 Force max component initial, final = 0.0731296 6.78866e-09 Final line search alpha, max atom move = 0.5 3.39433e-09 Iterations, force evaluations = 736 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5384 | 4.5384 | 4.5384 | 0.0 | 96.49 Neigh | 0.0245 | 0.0245 | 0.0245 | 0.0 | 0.52 Comm | 0.036497 | 0.036497 | 0.036497 | 0.0 | 0.78 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.02 Other | | 0.1031 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 729896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729896 -13.427508 -13.427508 -8.6590654 1.75464 -0.54303693 -27.188799 -13.427508 0 729900 -13.427664 -13.427664 5.1507724 15.773211 24.968106 -25.289 -13.427664 0 730000 -13.427916 -13.427916 -1.1017319 -2.2460425 -1.757282 0.69812887 -13.427916 0 730100 -13.427938 -13.427938 0.025582229 0.022972695 0.046160759 0.0076132327 -13.427938 0 730200 -13.427938 -13.427938 -0.0022185437 -0.011554263 -0.00076425429 0.0056628859 -13.427938 0 730300 -13.427938 -13.427938 0.0012511898 0.0022229245 0.00041579472 0.0011148502 -13.427938 0 730400 -13.427938 -13.427938 -0.0020411171 0.0048485774 -0.002674293 -0.0082976358 -13.427938 0 730500 -13.427938 -13.427938 -0.00013881603 -0.00026304781 -6.0135941e-05 -9.3264336e-05 -13.427938 0 730600 -13.427938 -13.427938 1.8243228e-06 -3.8420615e-05 -8.3318049e-05 0.00012721163 -13.427938 0 730700 -13.427938 -13.427938 -9.3600245e-06 1.3560326e-05 -1.6078551e-06 -4.0032544e-05 -13.427938 0 730800 -13.427938 -13.427938 3.0808018e-06 -7.5653172e-06 1.547835e-05 1.3293727e-06 -13.427938 0 730900 -13.427938 -13.427938 3.5254799e-06 4.9206595e-06 2.092647e-06 3.5631331e-06 -13.427938 0 731000 -13.427938 -13.427938 3.4316656e-07 4.0862536e-07 2.6740974e-07 3.5346459e-07 -13.427938 0 731100 -13.427938 -13.427938 5.2321046e-07 9.7808882e-07 -3.3353086e-08 6.2489563e-07 -13.427938 0 731200 -13.427938 -13.427938 4.8338314e-08 2.2247808e-08 5.0538788e-08 7.2228346e-08 -13.427938 0 731221 -13.427938 -13.427938 -2.3758842e-08 -1.0682731e-07 1.3136185e-07 -9.5811065e-08 -13.427938 0 Loop time of 8.57779 on 1 procs for 1325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4275080077 -13.4279379009 -13.4279379009 Force two-norm initial, final = 0.0902279 6.38305e-10 Force max component initial, final = 0.0884707 4.27296e-10 Final line search alpha, max atom move = 1 4.27296e-10 Iterations, force evaluations = 1325 2645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2751 | 8.2751 | 8.2751 | 0.0 | 96.47 Neigh | 0.045932 | 0.045932 | 0.045932 | 0.0 | 0.54 Comm | 0.065973 | 0.065973 | 0.065973 | 0.0 | 0.77 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.02 Other | | 0.189 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 731221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731221 -13.434017 -13.434017 -10.141193 1.7132242 -0.50714052 -31.629661 -13.434017 0 731300 -13.434593 -13.434593 0.93346755 1.0808598 1.3327756 0.38676726 -13.434593 0 731400 -13.434612 -13.434612 0.045033009 -0.13129748 0.02918847 0.23720804 -13.434612 0 731500 -13.434613 -13.434613 -0.37937522 -0.22118342 -0.4678749 -0.44906736 -13.434613 0 731600 -13.434614 -13.434614 0.073492946 0.071068033 0.19526771 -0.045856907 -13.434614 0 731700 -13.434614 -13.434614 -0.006770424 -0.014647729 -0.039092888 0.033429345 -13.434614 0 731800 -13.434614 -13.434614 -0.00035839288 0.0046716047 -0.00072210272 -0.0050246806 -13.434614 0 731900 -13.434614 -13.434614 0.0033926966 0.00016228087 0.00015533511 0.0098604738 -13.434614 0 732000 -13.434614 -13.434614 -0.0053776611 -0.0034580015 -0.0068284806 -0.0058465013 -13.434614 0 732100 -13.434614 -13.434614 -0.00061849655 -0.00040194453 -0.00055313178 -0.00090041335 -13.434614 0 732167 -13.434614 -13.434614 -1.4084447e-05 -5.5743253e-05 -2.8198537e-06 1.6309766e-05 -13.434614 0 Loop time of 6.17683 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4340173642 -13.4346135628 -13.4346135628 Force two-norm initial, final = 0.104895 1.91918e-07 Force max component initial, final = 0.102881 1.81223e-07 Final line search alpha, max atom move = 1 1.81223e-07 Iterations, force evaluations = 946 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9615 | 5.9615 | 5.9615 | 0.0 | 96.51 Neigh | 0.030148 | 0.030148 | 0.030148 | 0.0 | 0.49 Comm | 0.047583 | 0.047583 | 0.047583 | 0.0 | 0.77 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.02 Other | | 0.1364 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 732167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732167 -13.441646 -13.441646 -11.489011 1.5950148 -0.3569868 -35.705061 -13.441646 0 732200 -13.442365 -13.442365 0.13665814 0.3962367 0.73335341 -0.7196157 -13.442365 0 732300 -13.442425 -13.442425 0.019966809 0.03082497 0.032860944 -0.003785486 -13.442425 0 732400 -13.442425 -13.442425 0.0074045388 -0.0060209881 0.029977253 -0.0017426487 -13.442425 0 732500 -13.442425 -13.442425 -0.027428196 -0.0095695573 -0.04783902 -0.024876011 -13.442425 0 732600 -13.442425 -13.442425 0.02304983 0.023588883 0.015236638 0.030323969 -13.442425 0 732700 -13.442425 -13.442425 0.0019286751 0.0050353144 0.0032052656 -0.0024545547 -13.442425 0 732800 -13.442425 -13.442425 -4.3895306e-05 4.5791814e-06 3.0491649e-06 -0.00013931427 -13.442425 0 732878 -13.442425 -13.442425 8.2266471e-09 4.0252602e-07 -2.276525e-06 1.898679e-06 -13.442425 0 Loop time of 4.68534 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4416464811 -13.4424253584 -13.4424253584 Force two-norm initial, final = 0.118346 1.24545e-08 Force max component initial, final = 0.116085 7.39815e-09 Final line search alpha, max atom move = 0.5 3.69907e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5045 | 4.5045 | 4.5045 | 0.0 | 96.14 Neigh | 0.039721 | 0.039721 | 0.039721 | 0.0 | 0.85 Comm | 0.037072 | 0.037072 | 0.037072 | 0.0 | 0.79 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.02 Other | | 0.1031 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 42 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 : 732878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732878 -13.450351 -13.450351 -12.89537 0.87013987 -0.2689249 -39.287326 -13.450351 0 732900 -13.451194 -13.451194 -1.0826508 -1.0427014 0.61194162 -2.8171926 -13.451194 0 733000 -13.451296 -13.451296 0.61097671 0.71322051 0.41497327 0.70473634 -13.451296 0 733100 -13.45131 -13.45131 0.17902007 -0.044073781 -0.093288872 0.67442287 -13.45131 0 733200 -13.451315 -13.451315 -0.23938113 -0.14978721 -0.51688545 -0.051470739 -13.451315 0 733300 -13.451315 -13.451315 0.037703967 0.042524222 0.040500305 0.030087373 -13.451315 0 733400 -13.451315 -13.451315 0.0051837427 0.012502373 0.0024143323 0.00063452316 -13.451315 0 733500 -13.451315 -13.451315 -0.0040550247 -0.0042000717 0.0097595286 -0.017724531 -13.451315 0 733600 -13.451315 -13.451315 0.0068057859 0.0057191778 -0.0027015294 0.017399709 -13.451315 0 733700 -13.451315 -13.451315 -0.011057544 -0.0092280021 -0.013941362 -0.010003268 -13.451315 0 733800 -13.451315 -13.451315 0.0018190476 0.0047326307 0.0035199478 -0.0027954357 -13.451315 0 733900 -13.451315 -13.451315 0.00089822344 -0.0010835453 0.00086713514 0.0029110805 -13.451315 0 734000 -13.451315 -13.451315 -0.00077891228 -0.00056318936 -0.00075729679 -0.0010162507 -13.451315 0 734100 -13.451315 -13.451315 8.3287578e-06 -8.7361972e-06 -2.9728507e-05 6.3450978e-05 -13.451315 0 734200 -13.451315 -13.451315 3.2556242e-07 5.416552e-07 4.2861707e-07 6.4149759e-09 -13.451315 0 734286 -13.451315 -13.451315 -5.2197043e-10 8.8451001e-08 -8.5235829e-08 -4.7810828e-09 -13.451315 0 Loop time of 9.15222 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4503505704 -13.4513152793 -13.4513152793 Force two-norm initial, final = 0.13011 5.87252e-10 Force max component initial, final = 0.127667 2.87242e-10 Final line search alpha, max atom move = 0.5 1.43621e-10 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.837 | 8.837 | 8.837 | 0.0 | 96.56 Neigh | 0.040621 | 0.040621 | 0.040621 | 0.0 | 0.44 Comm | 0.070512 | 0.070512 | 0.070512 | 0.0 | 0.77 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.02 Other | | 0.2023 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 42 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 : 734286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734286 -13.459972 -13.459972 -13.860041 0.065296958 0.022704293 -41.668124 -13.459972 0 734300 -13.460843 -13.460843 -8.1658973 -8.9469306 -4.3231117 -11.22765 -13.460843 0 734400 -13.461077 -13.461077 -0.24963017 -1.001721 0.6928579 -0.44002743 -13.461077 0 734500 -13.461081 -13.461081 -0.033740521 -0.041906671 0.065083703 -0.1243986 -13.461081 0 734600 -13.461082 -13.461082 0.20780667 0.36877322 0.204918 0.049728793 -13.461082 0 734700 -13.461083 -13.461083 0.029172066 0.10955359 0.041530103 -0.063567498 -13.461083 0 734800 -13.461083 -13.461083 0.00070803652 0.0008081587 0.0011331274 0.00018282344 -13.461083 0 734900 -13.461083 -13.461083 0.00015676788 -0.00013861558 0.0006953722 -8.6452976e-05 -13.461083 0 734993 -13.461083 -13.461083 -1.6920992e-08 1.2395899e-07 -2.5438545e-07 7.9663482e-08 -13.461083 0 Loop time of 4.68754 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4599715376 -13.4610832503 -13.4610832503 Force two-norm initial, final = 0.137961 1.90104e-08 Force max component initial, final = 0.135328 4.10943e-09 Final line search alpha, max atom move = 0.5 2.05472e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4922 | 4.4922 | 4.4922 | 0.0 | 95.83 Neigh | 0.054457 | 0.054457 | 0.054457 | 0.0 | 1.16 Comm | 0.037889 | 0.037889 | 0.037889 | 0.0 | 0.81 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.02 Other | | 0.1021 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 734993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734993 -13.47012 -13.47012 -14.28291 -1.1989947 0.57493291 -42.224669 -13.47012 0 735000 -13.470893 -13.470893 -1.6919467 -2.0928882 -2.1538096 -0.82914233 -13.470893 0 735100 -13.471278 -13.471278 0.11324557 0.10821381 0.12003924 0.11148366 -13.471278 0 735200 -13.471286 -13.471286 -0.15899346 -0.21602057 -0.22376327 -0.037196549 -13.471286 0 735300 -13.471286 -13.471286 -0.19561541 -0.13711562 -0.082816007 -0.36691461 -13.471286 0 735400 -13.471286 -13.471286 -4.8225602e-05 -0.00016350894 -0.00055392971 0.00057276184 -13.471286 0 735500 -13.471286 -13.471286 -1.9587814e-05 6.3626482e-05 -3.3892331e-05 -8.8497593e-05 -13.471286 0 735600 -13.471286 -13.471286 -1.6507045e-07 -9.4609727e-08 -2.1557819e-07 -1.8502343e-07 -13.471286 0 735700 -13.471286 -13.471286 4.5803953e-09 -7.1086462e-08 6.3045991e-08 2.1781658e-08 -13.471286 0 735746 -13.471286 -13.471286 9.7930668e-10 1.6493846e-09 1.4463406e-09 -1.5780514e-10 -13.471286 0 Loop time of 4.90206 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4701202839 -13.471286465 -13.471286465 Force two-norm initial, final = 0.139874 7.17841e-12 Force max component initial, final = 0.137056 5.34996e-12 Final line search alpha, max atom move = 1 5.34996e-12 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.717 | 4.717 | 4.717 | 0.0 | 96.22 Neigh | 0.041097 | 0.041097 | 0.041097 | 0.0 | 0.84 Comm | 0.037849 | 0.037849 | 0.037849 | 0.0 | 0.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.02 Other | | 0.1052 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 735746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735746 -13.480086 -13.480086 -13.7467 -2.8440537 1.5049907 -39.901038 -13.480086 0 735800 -13.481067 -13.481067 0.51921385 -2.9153627 1.837997 2.6350072 -13.481067 0 735900 -13.481133 -13.481133 0.15306551 0.21720129 -0.044874332 0.28686956 -13.481133 0 736000 -13.481136 -13.481136 -0.15097226 -0.20799062 -0.31785486 0.072928708 -13.481136 0 736100 -13.481137 -13.481137 -0.55183799 -0.77748619 -0.52245615 -0.35557164 -13.481137 0 736200 -13.481137 -13.481137 0.00019147818 -2.4579505e-05 -0.00019827002 0.00079728405 -13.481137 0 736300 -13.481137 -13.481137 0.0010327899 0.0036242758 -0.00034930142 -0.00017660454 -13.481137 0 736400 -13.481137 -13.481137 -0.0020868522 -0.0025918757 -0.0019668305 -0.0017018503 -13.481137 0 736500 -13.481137 -13.481137 2.9519828e-05 0.0006652155 -0.00050835407 -6.8301944e-05 -13.481137 0 736600 -13.481137 -13.481137 -1.1314747e-07 1.0324578e-06 -3.9887964e-06 2.6168961e-06 -13.481137 0 736700 -13.481137 -13.481137 1.3838694e-07 -5.6083111e-08 3.3570918e-07 1.3553475e-07 -13.481137 0 736800 -13.481137 -13.481137 3.0613076e-09 -3.1415683e-09 2.9321677e-09 9.3933234e-09 -13.481137 0 736813 -13.481137 -13.481137 -4.4650547e-11 8.958051e-10 -9.7759433e-10 -5.216241e-11 -13.481137 0 Loop time of 6.97959 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4800861371 -13.4811374252 -13.4811374252 Force two-norm initial, final = 0.132536 1.13399e-11 Force max component initial, final = 0.129439 3.16969e-12 Final line search alpha, max atom move = 0.5 1.58484e-12 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.728 | 6.728 | 6.728 | 0.0 | 96.40 Neigh | 0.046003 | 0.046003 | 0.046003 | 0.0 | 0.66 Comm | 0.053294 | 0.053294 | 0.053294 | 0.0 | 0.76 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.02 Other | | 0.1509 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 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 : 736813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736813 -13.48876 -13.48876 -11.87009 -4.8540828 2.8526486 -33.608835 -13.48876 0 736900 -13.489485 -13.489485 0.94731954 0.13960944 1.4434842 1.258865 -13.489485 0 737000 -13.489502 -13.489502 0.35872468 0.4037777 -0.15753591 0.82993223 -13.489502 0 737100 -13.489506 -13.489506 -0.021393617 -0.23766176 0.30373161 -0.1302507 -13.489506 0 737200 -13.489508 -13.489508 0.0062933457 0.0094752628 -0.0012282617 0.010633036 -13.489508 0 737300 -13.489508 -13.489508 0.0010338155 -0.00039132026 0.0074754424 -0.0039826757 -13.489508 0 737360 -13.489508 -13.489508 0.00033768846 0.0010564021 0.00036633532 -0.00040967203 -13.489508 0 Loop time of 3.51975 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.488760036 -13.4895076158 -13.4895076158 Force two-norm initial, final = 0.112786 5.69301e-06 Force max component initial, final = 0.10897 3.42354e-06 Final line search alpha, max atom move = 1 3.42354e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3724 | 3.3724 | 3.3724 | 0.0 | 95.81 Neigh | 0.042887 | 0.042887 | 0.042887 | 0.0 | 1.22 Comm | 0.028082 | 0.028082 | 0.028082 | 0.0 | 0.80 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.02 Other | | 0.07571 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737360 -13.494818 -13.494818 -8.1871516 -6.568557 4.9001859 -22.893084 -13.494818 0 737400 -13.495133 -13.495133 -0.38747824 0.46047864 -0.45037843 -1.1725349 -13.495133 0 737500 -13.495148 -13.495148 -0.46022896 0.18169585 -0.73685586 -0.82552686 -13.495148 0 737600 -13.495154 -13.495154 0.074889415 -0.38399374 0.31269953 0.29596245 -13.495154 0 737700 -13.495155 -13.495155 -0.00074025979 0.0041006767 0.070888995 -0.077210451 -13.495155 0 737800 -13.495156 -13.495156 0.043668747 0.019151573 0.043823907 0.06803076 -13.495156 0 737900 -13.495156 -13.495156 -0.023097263 0.0090983732 -0.044075297 -0.034314865 -13.495156 0 738000 -13.495156 -13.495156 0.00013017849 0.0062360803 0.0091296404 -0.014975185 -13.495156 0 738100 -13.495156 -13.495156 -0.0050813268 -0.00099254661 -0.010162776 -0.0040886575 -13.495156 0 738200 -13.495156 -13.495156 -7.4007188e-05 -0.00016627032 2.6734404e-05 -8.2485654e-05 -13.495156 0 738274 -13.495156 -13.495156 -1.2899577e-05 -1.9352283e-05 -1.1804226e-05 -7.5422214e-06 -13.495156 0 Loop time of 5.86729 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 = -13.4948181383 -13.495155851 -13.495155851 Force two-norm initial, final = 0.0803215 8.20012e-08 Force max component initial, final = 0.0741944 6.27044e-08 Final line search alpha, max atom move = 1 6.27044e-08 Iterations, force evaluations = 914 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.67 | 5.67 | 5.67 | 0.0 | 96.64 Neigh | 0.022869 | 0.022869 | 0.022869 | 0.0 | 0.39 Comm | 0.044707 | 0.044707 | 0.044707 | 0.0 | 0.76 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.02 Other | | 0.1285 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738274 -13.49721 -13.49721 -3.3351848 -8.0761653 6.7190314 -8.6484204 -13.49721 0 738300 -13.497256 -13.497256 0.19622274 0.38363591 -0.020252516 0.22528482 -13.497256 0 738400 -13.497259 -13.497259 0.13011498 0.13915243 0.035688316 0.2155042 -13.497259 0 738500 -13.497259 -13.497259 -0.025862938 -0.072507852 -0.026449795 0.021368834 -13.497259 0 738600 -13.49726 -13.49726 -0.005163236 0.020641654 0.063830546 -0.099961908 -13.49726 0 738700 -13.49726 -13.49726 -0.0014230502 -0.0014268955 0.0018250686 -0.0046673238 -13.49726 0 738800 -13.49726 -13.49726 0.0047030838 0.0042946907 0.0060798597 0.0037347011 -13.49726 0 738900 -13.49726 -13.49726 0.00053748224 0.0010706597 -0.00057169995 0.001113487 -13.49726 0 739000 -13.49726 -13.49726 0.00025678084 0.00012633821 0.0013036985 -0.00065969423 -13.49726 0 739100 -13.49726 -13.49726 0.00013316295 1.4232798e-05 0.00017610744 0.00020914862 -13.49726 0 739200 -13.49726 -13.49726 -1.4831831e-06 -9.4726385e-06 1.0089608e-06 4.0141286e-06 -13.49726 0 739300 -13.49726 -13.49726 -2.2277945e-07 -3.2967156e-07 1.8618817e-09 -3.4052867e-07 -13.49726 0 739331 -13.49726 -13.49726 -4.656221e-10 -1.4181472e-08 1.3109072e-08 -3.2446691e-10 -13.49726 0 Loop time of 6.8022 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4972100048 -13.4972596132 -13.4972596132 Force two-norm initial, final = 0.0444795 5.48256e-10 Force max component initial, final = 0.028021 1.31653e-10 Final line search alpha, max atom move = 0.5 6.58265e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5926 | 6.5926 | 6.5926 | 0.0 | 96.92 Neigh | 0.0077605 | 0.0077605 | 0.0077605 | 0.0 | 0.11 Comm | 0.050667 | 0.050667 | 0.050667 | 0.0 | 0.74 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.02 Other | | 0.1497 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 739331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739331 -13.495905 -13.495905 1.9022993 -8.5584309 8.3296342 5.9356948 -13.495905 0 739400 -13.495931 -13.495931 0.0018156183 0.02242393 -0.020161002 0.0031839275 -13.495931 0 739500 -13.495932 -13.495932 -0.0026919731 -0.022858139 0.021485468 -0.0067032487 -13.495932 0 739600 -13.495932 -13.495932 0.0050242897 9.2238399e-05 0.0058169371 0.0091636936 -13.495932 0 739700 -13.495932 -13.495932 -0.00014278868 -0.0014647078 -0.0013073388 0.0023436805 -13.495932 0 739800 -13.495932 -13.495932 -0.00045153385 -0.00097304194 -0.0010115429 0.00062998326 -13.495932 0 739900 -13.495932 -13.495932 -0.00052042813 -0.00078599372 -0.00085156134 7.6270663e-05 -13.495932 0 740000 -13.495932 -13.495932 -3.2698003e-06 -3.8733966e-06 -3.9869419e-06 -1.9490625e-06 -13.495932 0 740035 -13.495932 -13.495932 7.2610683e-09 -3.3108473e-09 -5.149142e-09 3.0243194e-08 -13.495932 0 Loop time of 4.53226 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4959048462 -13.4959315624 -13.4959315624 Force two-norm initial, final = 0.043401 5.30714e-10 Force max component initial, final = 0.0277265 9.80641e-11 Final line search alpha, max atom move = 0.5 4.9032e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3917 | 4.3917 | 4.3917 | 0.0 | 96.90 Neigh | 0.0053749 | 0.0053749 | 0.0053749 | 0.0 | 0.12 Comm | 0.033862 | 0.033862 | 0.033862 | 0.0 | 0.75 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.02 Other | | 0.1005 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 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 : 740035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740035 -13.491923 -13.491923 6.0720116 -8.3587253 9.0511967 17.523563 -13.491923 0 740100 -13.492093 -13.492093 0.18537516 0.1250186 -0.28362381 0.7147307 -13.492093 0 740200 -13.492099 -13.492099 -0.22949976 -0.53800936 -0.12434982 -0.026140106 -13.492099 0 740300 -13.4921 -13.4921 0.058352887 0.03751111 0.075466362 0.062081188 -13.4921 0 740400 -13.4921 -13.4921 -0.0089547052 0.0011383804 -0.055022927 0.027020431 -13.4921 0 740500 -13.4921 -13.4921 -0.022935417 -0.049570386 -0.043298081 0.024062216 -13.4921 0 740600 -13.4921 -13.4921 -0.021109573 -0.040756607 -0.015647906 -0.0069242059 -13.4921 0 740700 -13.4921 -13.4921 -0.00066806653 -0.0010415271 -0.00012356174 -0.00083911074 -13.4921 0 740727 -13.4921 -13.4921 0.00040888319 0.0019817476 -0.00079740694 4.2308905e-05 -13.4921 0 Loop time of 4.38362 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4919225078 -13.4920997063 -13.4920997063 Force two-norm initial, final = 0.0704114 6.97788e-06 Force max component initial, final = 0.0567739 6.4232e-06 Final line search alpha, max atom move = 1 6.4232e-06 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2443 | 4.2443 | 4.2443 | 0.0 | 96.82 Neigh | 0.0090687 | 0.0090687 | 0.0090687 | 0.0 | 0.21 Comm | 0.033027 | 0.033027 | 0.033027 | 0.0 | 0.75 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.02 Other | | 0.09639 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48289 ave 48289 max 48289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48289 Ave neighs/atom = 416.284 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 : 740727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740727 -13.486626 -13.486626 8.3752143 -7.4080152 8.8250799 23.708578 -13.486626 0 740800 -13.486932 -13.486932 -0.98286444 -0.029912441 -2.4761991 -0.44248177 -13.486932 0 740900 -13.486942 -13.486942 -0.024207803 0.0086117824 -0.054996616 -0.026238577 -13.486942 0 741000 -13.486942 -13.486942 -0.037807298 -0.10223727 -0.023034563 0.011849937 -13.486942 0 741100 -13.486942 -13.486942 0.0005711707 -0.0076567249 0.009907718 -0.00053748107 -13.486942 0 741200 -13.486942 -13.486942 0.0010804164 0.0010683134 0.00071316829 0.0014597677 -13.486942 0 741300 -13.486942 -13.486942 -6.8268674e-05 -4.8036272e-06 -0.00014485328 -5.5149118e-05 -13.486942 0 741400 -13.486942 -13.486942 -5.2976946e-07 -3.7585309e-07 1.8908072e-06 -3.1042625e-06 -13.486942 0 741446 -13.486942 -13.486942 1.2502795e-06 6.8342878e-07 1.8455547e-06 1.2218549e-06 -13.486942 0 Loop time of 4.5905 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.486626258 -13.4869421548 -13.4869421548 Force two-norm initial, final = 0.086935 1.00761e-08 Force max component initial, final = 0.0768267 5.98128e-09 Final line search alpha, max atom move = 1 5.98128e-09 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4293 | 4.4293 | 4.4293 | 0.0 | 96.49 Neigh | 0.023605 | 0.023605 | 0.023605 | 0.0 | 0.51 Comm | 0.035423 | 0.035423 | 0.035423 | 0.0 | 0.77 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.02 Other | | 0.1013 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 741446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741446 -13.481114 -13.481114 8.8443232 -6.4363481 7.9663438 25.002974 -13.481114 0 741500 -13.481453 -13.481453 -0.039100064 -0.025911965 -0.08928387 -0.0021043559 -13.481453 0 741600 -13.481466 -13.481466 -0.004406664 0.022272632 -0.020423215 -0.015069409 -13.481466 0 741700 -13.481466 -13.481466 -0.025848895 0.0336441 -0.084618196 -0.02657259 -13.481466 0 741800 -13.481466 -13.481466 -0.0078955699 -0.0075797466 -0.007326314 -0.0087806491 -13.481466 0 741900 -13.481466 -13.481466 -0.00058146151 -0.0031809814 0.00061166419 0.00082493264 -13.481466 0 742000 -13.481466 -13.481466 0.00033194513 0.00053477688 0.00017358391 0.00028747461 -13.481466 0 742100 -13.481466 -13.481466 -3.4872385e-06 -1.9965591e-05 7.9344411e-06 1.5694346e-06 -13.481466 0 742166 -13.481466 -13.481466 -1.2855796e-07 -7.0764587e-07 -1.1298328e-06 1.4518048e-06 -13.481466 0 Loop time of 4.52711 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4811137457 -13.4814662083 -13.4814662083 Force two-norm initial, final = 0.0892571 1.64838e-08 Force max component initial, final = 0.0810423 4.70548e-09 Final line search alpha, max atom move = 0.5 2.35274e-09 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3777 | 4.3777 | 4.3777 | 0.0 | 96.70 Neigh | 0.01643 | 0.01643 | 0.01643 | 0.0 | 0.36 Comm | 0.034063 | 0.034063 | 0.034063 | 0.0 | 0.75 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.02 Other | | 0.09803 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 742166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742166 -13.476041 -13.476041 8.1746885 -5.4512902 6.6081646 23.367191 -13.476041 0 742200 -13.476321 -13.476321 -0.55522176 -0.48296455 -0.59330391 -0.58939682 -13.476321 0 742300 -13.476347 -13.476347 0.14594511 0.27853904 0.16862841 -0.0093321323 -13.476347 0 742400 -13.476347 -13.476347 0.014414633 -0.032708877 0.049403792 0.026548984 -13.476347 0 742500 -13.476347 -13.476347 0.0098487044 -0.016895526 0.0078042528 0.038637386 -13.476347 0 742600 -13.476347 -13.476347 -0.027290501 -0.0029931015 -0.023828424 -0.055049977 -13.476347 0 742700 -13.476347 -13.476347 0.00094417831 0.004087312 -0.0098271515 0.0085723744 -13.476347 0 742800 -13.476347 -13.476347 0.0015096249 0.00072527172 0.0043673168 -0.00056371389 -13.476347 0 742900 -13.476347 -13.476347 -0.0012170441 0.011459948 -0.0025884334 -0.012522647 -13.476347 0 743000 -13.476347 -13.476347 -3.1783416e-05 -1.0032792e-05 -2.1839598e-05 -6.3477857e-05 -13.476347 0 743100 -13.476347 -13.476347 -5.4060731e-07 -5.8213352e-07 -3.2344392e-07 -7.1624449e-07 -13.476347 0 743200 -13.476347 -13.476347 -1.2384495e-07 -1.451874e-07 -9.4362665e-08 -1.3198478e-07 -13.476347 0 743300 -13.476347 -13.476347 -2.3697078e-08 -2.8083014e-08 -6.7652734e-08 2.4644514e-08 -13.476347 0 743334 -13.476347 -13.476347 -2.1712905e-09 -1.5963821e-09 -2.2752378e-09 -2.6422516e-09 -13.476347 0 Loop time of 7.58332 on 1 procs for 1168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4760406678 -13.4763473908 -13.4763473908 Force two-norm initial, final = 0.0822781 1.36524e-11 Force max component initial, final = 0.0757616 8.5664e-12 Final line search alpha, max atom move = 1 8.5664e-12 Iterations, force evaluations = 1168 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.34 | 7.34 | 7.34 | 0.0 | 96.79 Neigh | 0.021076 | 0.021076 | 0.021076 | 0.0 | 0.28 Comm | 0.056183 | 0.056183 | 0.056183 | 0.0 | 0.74 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.02 Other | | 0.1645 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 743334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743334 -13.471784 -13.471784 7.0562575 -4.0805711 5.3224333 19.92691 -13.471784 0 743400 -13.472002 -13.472002 -0.22116947 -0.21862222 -0.42897335 -0.015912839 -13.472002 0 743500 -13.472006 -13.472006 -0.029926036 -0.095604084 0.193056 -0.18723003 -13.472006 0 743600 -13.472007 -13.472007 -0.0054172767 0.0037699869 -0.01285862 -0.0071631966 -13.472007 0 743700 -13.472007 -13.472007 0.0097499294 0.0093636848 0.0098208913 0.010065212 -13.472007 0 743800 -13.472007 -13.472007 0.00043393928 0.00073389352 0.00068821795 -0.00012029363 -13.472007 0 743900 -13.472007 -13.472007 4.9829342e-05 -3.0367945e-05 -1.8734398e-05 0.00019859037 -13.472007 0 743973 -13.472007 -13.472007 5.4596436e-06 2.2971343e-06 3.1222107e-06 1.0959586e-05 -13.472007 0 Loop time of 4.13334 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4717842968 -13.4720065707 -13.4720065707 Force two-norm initial, final = 0.0695327 4.14091e-08 Force max component initial, final = 0.0646251 3.55421e-08 Final line search alpha, max atom move = 1 3.55421e-08 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9885 | 3.9885 | 3.9885 | 0.0 | 96.50 Neigh | 0.022611 | 0.022611 | 0.022611 | 0.0 | 0.55 Comm | 0.031277 | 0.031277 | 0.031277 | 0.0 | 0.76 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.02 Other | | 0.09006 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 743973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743973 -13.46852 -13.46852 5.5225652 -3.0869677 3.9451687 15.709495 -13.46852 0 744000 -13.468642 -13.468642 0.19813403 0.10980466 -0.029861568 0.51445901 -13.468642 0 744100 -13.468654 -13.468654 -0.013078937 0.016887338 0.090240855 -0.146365 -13.468654 0 744200 -13.468654 -13.468654 0.034157835 0.056654046 0.085533762 -0.039714304 -13.468654 0 744300 -13.468654 -13.468654 0.038252644 0.043826556 0.035059184 0.035872192 -13.468654 0 744400 -13.468654 -13.468654 -0.0047678051 -0.0024166528 -0.027690339 0.015803576 -13.468654 0 744487 -13.468654 -13.468654 1.1634806e-05 7.7012726e-05 -4.6655601e-05 4.5472929e-06 -13.468654 0 Loop time of 3.34837 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.468519852 -13.4686544613 -13.4686544613 Force two-norm initial, final = 0.0545008 4.16782e-07 Force max component initial, final = 0.0509595 2.49877e-07 Final line search alpha, max atom move = 0.5 1.24938e-07 Iterations, force evaluations = 514 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2343 | 3.2343 | 3.2343 | 0.0 | 96.59 Neigh | 0.014116 | 0.014116 | 0.014116 | 0.0 | 0.42 Comm | 0.025634 | 0.025634 | 0.025634 | 0.0 | 0.77 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.02 Other | | 0.07364 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 744487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744487 -13.466338 -13.466338 3.7677429 -1.8488335 2.5772712 10.574791 -13.466338 0 744500 -13.466387 -13.466387 -0.022087774 -0.29584307 -0.13823521 0.36781496 -13.466387 0 744600 -13.466398 -13.466398 -0.0962302 -0.070218387 -0.1354809 -0.082991308 -13.466398 0 744700 -13.466398 -13.466398 -0.089333635 -0.10018909 -0.02075216 -0.14705966 -13.466398 0 744800 -13.466398 -13.466398 -0.03996259 -0.070256102 -0.030382882 -0.019248786 -13.466398 0 744900 -13.466399 -13.466399 0.020931353 0.030579558 0.014108143 0.018106357 -13.466399 0 745000 -13.466399 -13.466399 -0.0022005509 -0.0037529001 -0.00076472065 -0.0020840319 -13.466399 0 745100 -13.466399 -13.466399 0.0016067124 0.0030983092 -0.00014177169 0.0018635998 -13.466399 0 745200 -13.466399 -13.466399 -4.8398287e-07 3.2696933e-06 -6.768567e-06 2.0469252e-06 -13.466399 0 Loop time of 4.6098 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4663375709 -13.4663989278 -13.4663989278 Force two-norm initial, final = 0.0364949 2.83198e-07 Force max component initial, final = 0.0343096 5.70199e-08 Final line search alpha, max atom move = 1 5.70199e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.463 | 4.463 | 4.463 | 0.0 | 96.81 Neigh | 0.01036 | 0.01036 | 0.01036 | 0.0 | 0.22 Comm | 0.03435 | 0.03435 | 0.03435 | 0.0 | 0.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.02 Other | | 0.1012 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 745200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745200 -13.465279 -13.465279 1.7695312 -1.2588151 1.3330415 5.2343671 -13.465279 0 745300 -13.465294 -13.465294 0.041402857 -0.055194803 0.18256916 -0.0031657893 -13.465294 0 745400 -13.465294 -13.465294 -0.036904915 0.0077491587 -0.052966571 -0.065497332 -13.465294 0 745500 -13.465294 -13.465294 -0.0057476927 0.010299402 -0.0051406219 -0.022401858 -13.465294 0 745600 -13.465294 -13.465294 0.00081886701 0.0014291001 -3.5670845e-05 0.0010631718 -13.465294 0 745700 -13.465294 -13.465294 1.9353416e-06 4.56851e-05 -5.2460744e-05 1.2581669e-05 -13.465294 0 745800 -13.465294 -13.465294 -5.0221332e-07 -1.0136218e-07 -8.9942908e-07 -5.058487e-07 -13.465294 0 745900 -13.465294 -13.465294 6.2252483e-08 4.8719472e-08 8.2107204e-08 5.5930774e-08 -13.465294 0 746000 -13.465294 -13.465294 8.5915975e-09 1.345361e-08 1.7816151e-08 -5.4949683e-09 -13.465294 0 746001 -13.465294 -13.465294 -6.5230271e-09 -3.8993106e-09 -2.0440896e-09 -1.3625681e-08 -13.465294 0 Loop time of 5.25198 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 = -13.4652791088 -13.4652940772 -13.4652940772 Force two-norm initial, final = 0.0183153 4.81e-11 Force max component initial, final = 0.016985 4.42136e-11 Final line search alpha, max atom move = 1 4.42136e-11 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0916 | 5.0916 | 5.0916 | 0.0 | 96.95 Neigh | 0.004107 | 0.004107 | 0.004107 | 0.0 | 0.08 Comm | 0.038923 | 0.038923 | 0.038923 | 0.0 | 0.74 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.02 Other | | 0.1163 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 746001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746001 -13.465361 -13.465361 -0.05115735 0.14145952 -0.054885187 -0.24004638 -13.465361 0 746100 -13.465361 -13.465361 -0.001442739 -0.0028162772 -0.0023404917 0.00082855179 -13.465361 0 746200 -13.465361 -13.465361 1.9284234e-05 5.8825568e-05 4.5571092e-05 -4.6543959e-05 -13.465361 0 746300 -13.465361 -13.465361 -6.9224994e-07 -8.6749055e-06 -5.6201572e-06 1.2218313e-05 -13.465361 0 746363 -13.465361 -13.465361 1.1522211e-07 -1.1162429e-07 1.1132278e-07 3.4596785e-07 -13.465361 0 Loop time of 2.34588 on 1 procs for 362 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4653611052 -13.4653611339 -13.4653611339 Force two-norm initial, final = 0.000932292 1.47376e-09 Force max component initial, final = 0.000778975 1.1227e-09 Final line search alpha, max atom move = 0.5 5.61351e-10 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2768 | 2.2768 | 2.2768 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017182 | 0.017182 | 0.017182 | 0.0 | 0.73 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.02 Other | | 0.05139 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746363 -13.466576 -13.466576 -1.8196059 1.2842436 -1.3030658 -5.4399954 -13.466576 0 746400 -13.466592 -13.466592 -0.047704862 0.094335882 -0.10760572 -0.12984475 -13.466592 0 746500 -13.466593 -13.466593 -0.028733436 -0.10550559 0.088671808 -0.06936653 -13.466593 0 746600 -13.466593 -13.466593 0.003230843 -0.0098034205 0.0011836722 0.018312277 -13.466593 0 746700 -13.466593 -13.466593 0.024714201 0.011630979 0.052842925 0.009668698 -13.466593 0 746800 -13.466593 -13.466593 0.0076857341 0.012452806 0.011376478 -0.00077208098 -13.466593 0 746900 -13.466593 -13.466593 0.0017503214 0.0021988317 0.0017663717 0.0012857608 -13.466593 0 747000 -13.466593 -13.466593 0.00036028352 0.00036828049 0.000120257 0.00059231306 -13.466593 0 747100 -13.466593 -13.466593 0.00019973196 -0.00020495732 0.00059028641 0.00021386678 -13.466593 0 747200 -13.466593 -13.466593 1.0348701e-05 5.0893641e-05 -3.1347178e-05 1.1499639e-05 -13.466593 0 747300 -13.466593 -13.466593 2.4974322e-09 -1.8073925e-07 2.0113556e-07 -1.2904012e-08 -13.466593 0 747400 -13.466593 -13.466593 -4.971521e-10 -1.809693e-10 -1.1184438e-09 -1.9204319e-10 -13.466593 0 747428 -13.466593 -13.466593 -2.5308078e-10 -1.1307254e-10 -5.8038101e-11 -5.8813171e-10 -13.466593 0 Loop time of 6.80221 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4665757502 -13.4665928198 -13.4665928198 Force two-norm initial, final = 0.0189672 3.27119e-12 Force max component initial, final = 0.0176533 1.90856e-12 Final line search alpha, max atom move = 1 1.90856e-12 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5937 | 6.5937 | 6.5937 | 0.0 | 96.93 Neigh | 0.0063636 | 0.0063636 | 0.0063636 | 0.0 | 0.09 Comm | 0.050871 | 0.050871 | 0.050871 | 0.0 | 0.75 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.02 Other | | 0.1499 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747428 -13.468911 -13.468911 -3.7837547 1.8526469 -2.5744924 -10.629419 -13.468911 0 747500 -13.468974 -13.468974 -0.074595026 0.047149616 -0.11698195 -0.15395274 -13.468974 0 747600 -13.468976 -13.468976 0.041996085 0.012586048 0.16806898 -0.054666776 -13.468976 0 747700 -13.468976 -13.468976 0.033523476 0.091834428 -0.020967779 0.029703778 -13.468976 0 747800 -13.468976 -13.468976 -0.005681116 -0.0049878726 -0.0038888914 -0.008166584 -13.468976 0 747900 -13.468976 -13.468976 -0.0042357393 0.00076680544 -0.0055445781 -0.0079294452 -13.468976 0 748000 -13.468976 -13.468976 -0.001900186 0.00049148411 -0.0038612304 -0.0023308118 -13.468976 0 748100 -13.468976 -13.468976 -0.0022060099 -0.00070068571 -0.0050945623 -0.00082278169 -13.468976 0 748200 -13.468976 -13.468976 -2.1822566e-08 -5.407295e-05 0.00010324538 -4.92379e-05 -13.468976 0 748300 -13.468976 -13.468976 5.4217426e-06 5.10171e-07 -8.4942275e-06 2.4249284e-05 -13.468976 0 748400 -13.468976 -13.468976 -1.5448683e-08 -1.5029721e-08 -1.4711149e-08 -1.6605178e-08 -13.468976 0 748500 -13.468976 -13.468976 -8.4162265e-10 -1.0303388e-09 -1.5461248e-09 5.1595588e-11 -13.468976 0 748546 -13.468976 -13.468976 -1.7005763e-10 -5.1518961e-10 4.7337565e-10 -4.6835892e-10 -13.468976 0 Loop time of 7.34817 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4689112854 -13.4689760821 -13.4689760821 Force two-norm initial, final = 0.0366501 2.77259e-12 Force max component initial, final = 0.0344912 1.67146e-12 Final line search alpha, max atom move = 1 1.67146e-12 Iterations, force evaluations = 1118 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1208 | 7.1208 | 7.1208 | 0.0 | 96.91 Neigh | 0.0095623 | 0.0095623 | 0.0095623 | 0.0 | 0.13 Comm | 0.054759 | 0.054759 | 0.054759 | 0.0 | 0.75 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.02 Other | | 0.1616 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748546 -13.472319 -13.472319 -5.2171733 2.8288448 -3.742228 -14.738137 -13.472319 0 748600 -13.472449 -13.472449 0.1622413 0.20430189 0.20420028 0.078221744 -13.472449 0 748700 -13.472453 -13.472453 0.061068739 0.078329985 0.019637503 0.08523873 -13.472453 0 748800 -13.472453 -13.472453 -0.019015701 -0.12934861 -0.052818377 0.12511988 -13.472453 0 748900 -13.472453 -13.472453 0.00086856633 0.00053840493 0.0007630353 0.0013042587 -13.472453 0 749000 -13.472453 -13.472453 -0.0045116334 -0.0029131072 0.0021050614 -0.012726854 -13.472453 0 749100 -13.472453 -13.472453 -0.00021438507 -0.00018966987 -2.4523423e-05 -0.00042896191 -13.472453 0 749196 -13.472453 -13.472453 -9.8244061e-05 -6.5296683e-05 -0.00011514015 -0.00011429535 -13.472453 0 Loop time of 4.23418 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 = -13.4723185978 -13.4724533682 -13.4724533682 Force two-norm initial, final = 0.0511537 5.81977e-07 Force max component initial, final = 0.047817 3.73502e-07 Final line search alpha, max atom move = 1 3.73502e-07 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0904 | 4.0904 | 4.0904 | 0.0 | 96.60 Neigh | 0.01877 | 0.01877 | 0.01877 | 0.0 | 0.44 Comm | 0.031835 | 0.031835 | 0.031835 | 0.0 | 0.75 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.02 Other | | 0.09233 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749196 -13.476686 -13.476686 -6.5187735 3.9082476 -4.8913843 -18.573184 -13.476686 0 749200 -13.476752 -13.476752 -6.3883319 -2.4286697 11.384026 -28.120352 -13.476752 0 749300 -13.476902 -13.476902 -0.043673842 -0.79589163 0.071010081 0.59386003 -13.476902 0 749400 -13.476903 -13.476903 0.0046145622 0.024405602 0.025147501 -0.035709416 -13.476903 0 749500 -13.476903 -13.476903 -0.050806499 -0.046573072 -0.12759001 0.021743586 -13.476903 0 749600 -13.476903 -13.476903 0.00057122335 0.0049726562 0.0060636882 -0.0093226744 -13.476903 0 749700 -13.476903 -13.476903 4.3274934e-05 0.00020192758 -0.00017531513 0.00010321236 -13.476903 0 749800 -13.476903 -13.476903 1.8707155e-05 -0.00016354297 0.00027412401 -5.4459577e-05 -13.476903 0 749900 -13.476903 -13.476903 6.1451987e-06 3.813856e-05 -5.1029556e-05 3.1326592e-05 -13.476903 0 749902 -13.476903 -13.476903 -4.5187405e-09 -6.1057825e-08 8.3791933e-08 -3.629033e-08 -13.476903 0 Loop time of 4.64117 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4766862198 -13.4769031734 -13.4769031734 Force two-norm initial, final = 0.0648068 2.40814e-08 Force max component initial, final = 0.0602478 4.86183e-09 Final line search alpha, max atom move = 0.5 2.43092e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4864 | 4.4864 | 4.4864 | 0.0 | 96.66 Neigh | 0.018203 | 0.018203 | 0.018203 | 0.0 | 0.39 Comm | 0.034859 | 0.034859 | 0.034859 | 0.0 | 0.75 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.02 Other | | 0.1008 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 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 : 749902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749902 -13.481801 -13.481801 -7.6426853 4.8399738 -6.0757368 -21.692293 -13.481801 0 750000 -13.482092 -13.482092 0.19069091 0.20878361 0.12614033 0.23714879 -13.482092 0 750100 -13.482093 -13.482093 -0.029461835 -0.030445101 -0.038470528 -0.019469876 -13.482093 0 750200 -13.482094 -13.482094 -0.0089276079 -0.0086901618 -0.0087795778 -0.009313084 -13.482094 0 750300 -13.482094 -13.482094 -0.00052115257 -0.0028923536 -5.3434648e-05 0.0013823305 -13.482094 0 750364 -13.482094 -13.482094 -0.00048612149 -0.00078079445 0.0001536523 -0.00083122233 -13.482094 0 Loop time of 3.01333 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 = -13.4818005073 -13.4820935117 -13.4820935117 Force two-norm initial, final = 0.0761195 3.7369e-06 Force max component initial, final = 0.0703488 2.6958e-06 Final line search alpha, max atom move = 1 2.6958e-06 Iterations, force evaluations = 462 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9061 | 2.9061 | 2.9061 | 0.0 | 96.44 Neigh | 0.017072 | 0.017072 | 0.017072 | 0.0 | 0.57 Comm | 0.023212 | 0.023212 | 0.023212 | 0.0 | 0.77 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.02 Other | | 0.06636 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 750364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750364 -13.487275 -13.487275 -8.1406664 5.6199346 -7.1921522 -22.849782 -13.487275 0 750400 -13.487583 -13.487583 -0.31429905 0.10867718 -0.12134396 -0.93023037 -13.487583 0 750500 -13.487596 -13.487596 0.098083042 -0.41331365 0.23324747 0.47431531 -13.487596 0 750600 -13.487599 -13.487599 0.034936771 -0.012264177 0.20748698 -0.090412487 -13.487599 0 750700 -13.4876 -13.4876 0.049142723 -0.042880102 0.077575727 0.11273255 -13.4876 0 750800 -13.487604 -13.487604 -0.0021452633 0.008788404 -0.02942047 0.014196276 -13.487604 0 750900 -13.487604 -13.487604 0.0091336705 0.012260091 0.008837722 0.0063031988 -13.487604 0 751000 -13.487604 -13.487604 -6.0459865e-06 -0.00059459174 0.002027163 -0.0014507092 -13.487604 0 751100 -13.487604 -13.487604 -0.0010947909 -1.2606333e-07 -0.00034326491 -0.0029409817 -13.487604 0 751200 -13.487604 -13.487604 1.8277564e-06 -5.8467601e-06 3.1934116e-07 1.1010688e-05 -13.487604 0 751300 -13.487604 -13.487604 4.9544681e-08 4.991638e-08 1.1035594e-06 -1.0048418e-06 -13.487604 0 751386 -13.487604 -13.487604 1.2853128e-08 1.9184155e-08 -1.1241225e-08 3.0616455e-08 -13.487604 0 Loop time of 6.62532 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4872748811 -13.4876035557 -13.4876035557 Force two-norm initial, final = 0.0812321 1.23327e-10 Force max component initial, final = 0.0740823 9.92685e-11 Final line search alpha, max atom move = 1 9.92685e-11 Iterations, force evaluations = 1022 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.402 | 6.402 | 6.402 | 0.0 | 96.63 Neigh | 0.025806 | 0.025806 | 0.025806 | 0.0 | 0.39 Comm | 0.050472 | 0.050472 | 0.050472 | 0.0 | 0.76 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.02 Other | | 0.1457 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 28 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 : 751386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751386 -13.492435 -13.492435 -7.4720674 6.7709837 -7.8912155 -21.29597 -13.492435 0 751400 -13.492669 -13.492669 0.33136204 0.30838744 0.73471308 -0.049014409 -13.492669 0 751500 -13.49272 -13.49272 0.20600823 -0.57869103 0.66449931 0.53221642 -13.49272 0 751600 -13.492721 -13.492721 -0.0060529271 0.0044438385 -0.0012324384 -0.021370181 -13.492721 0 751700 -13.492721 -13.492721 -0.0094150537 -0.0055801985 -0.011581075 -0.011083887 -13.492721 0 751800 -13.492721 -13.492721 -0.00024193109 0.00018486603 0.00013023043 -0.0010408897 -13.492721 0 751900 -13.492721 -13.492721 3.3970734e-05 0.00010102776 0.00010480644 -0.000103922 -13.492721 0 752000 -13.492721 -13.492721 4.8301734e-05 5.2324862e-05 5.0466495e-05 4.2113846e-05 -13.492721 0 752100 -13.492721 -13.492721 -4.7932772e-07 -4.2219856e-06 3.0473539e-06 -2.6335147e-07 -13.492721 0 752102 -13.492721 -13.492721 2.6750072e-08 5.5494103e-07 -4.7863617e-07 3.9453569e-09 -13.492721 0 Loop time of 4.60963 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4924351774 -13.4927208636 -13.4927208636 Force two-norm initial, final = 0.0781264 6.80212e-09 Force max component initial, final = 0.069025 1.79788e-09 Final line search alpha, max atom move = 0.5 8.98941e-10 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4439 | 4.4439 | 4.4439 | 0.0 | 96.40 Neigh | 0.027802 | 0.027802 | 0.027802 | 0.0 | 0.60 Comm | 0.035623 | 0.035623 | 0.035623 | 0.0 | 0.77 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.02 Other | | 0.1014 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 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 : 752102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752102 -13.496251 -13.496251 -5.4408607 7.5939742 -8.3108823 -15.605674 -13.496251 0 752200 -13.496406 -13.496406 0.004350336 -0.003080511 -0.0041199515 0.020251471 -13.496406 0 752300 -13.496406 -13.496406 -0.0012784555 0.0063257066 -0.0017711267 -0.0083899464 -13.496406 0 752400 -13.496406 -13.496406 -0.0018018603 0.0020545331 -0.0030250507 -0.0044350632 -13.496406 0 752500 -13.496406 -13.496406 0.00053415065 0.0008237218 0.00023293555 0.00054579461 -13.496406 0 752600 -13.496406 -13.496406 -0.0001652777 -8.4622715e-05 -0.00024513652 -0.00016607385 -13.496406 0 752700 -13.496406 -13.496406 8.6449401e-06 1.6929664e-05 3.6704515e-09 9.0014853e-06 -13.496406 0 752800 -13.496406 -13.496406 -2.915899e-07 4.7544303e-07 -1.0216199e-06 -3.2859282e-07 -13.496406 0 752808 -13.496406 -13.496406 1.3448404e-09 -3.8646297e-10 -1.4908759e-09 5.91186e-09 -13.496406 0 Loop time of 4.70011 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4962514104 -13.4964063101 -13.4964063101 Force two-norm initial, final = 0.0632281 2.89543e-09 Force max component initial, final = 0.0505686 6.38669e-10 Final line search alpha, max atom move = 0.5 3.19334e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5374 | 4.5374 | 4.5374 | 0.0 | 96.54 Neigh | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.48 Comm | 0.035924 | 0.035924 | 0.035924 | 0.0 | 0.76 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.02 Other | | 0.1033 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 752808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752808 -13.497454 -13.497454 -1.5212599 8.1848215 -8.0340064 -4.7145948 -13.497454 0 752900 -13.497473 -13.497473 0.019281673 0.04272564 0.24432867 -0.22920929 -13.497473 0 753000 -13.497473 -13.497473 0.0074362054 0.0077637862 -0.010223484 0.024768314 -13.497473 0 753100 -13.497473 -13.497473 -0.0069463424 -0.0058823394 -0.0040115349 -0.010945153 -13.497473 0 753200 -13.497473 -13.497473 2.6109909e-06 -2.7537911e-06 4.1266999e-06 6.460064e-06 -13.497473 0 753209 -13.497473 -13.497473 2.9873174e-06 7.0904658e-06 1.0752185e-06 7.9626801e-07 -13.497473 0 Loop time of 2.54471 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4974543088 -13.497473441 -13.497473441 Force two-norm initial, final = 0.0403056 5.03225e-08 Force max component initial, final = 0.0265173 2.29659e-08 Final line search alpha, max atom move = 0.5 1.1483e-08 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4617 | 2.4617 | 2.4617 | 0.0 | 96.74 Neigh | 0.0076902 | 0.0076902 | 0.0076902 | 0.0 | 0.30 Comm | 0.019376 | 0.019376 | 0.019376 | 0.0 | 0.76 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.02 Other | | 0.05536 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 753209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753209 -13.494979 -13.494979 3.8633205 8.2752327 -6.9320982 10.246827 -13.494979 0 753300 -13.495044 -13.495044 0.0047817719 0.0028387707 0.013229238 -0.0017226928 -13.495044 0 753400 -13.495044 -13.495044 0.0053547567 0.02912842 0.0015755419 -0.014639692 -13.495044 0 753500 -13.495044 -13.495044 0.00020513133 0.0004831648 -0.00027969081 0.00041192 -13.495044 0 753569 -13.495044 -13.495044 -1.8330523e-06 -3.2913847e-06 2.9221855e-06 -5.1299576e-06 -13.495044 0 Loop time of 2.35828 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.494978887 -13.4950443705 -13.4950443705 Force two-norm initial, final = 0.0487349 4.58379e-08 Force max component initial, final = 0.0331962 1.66189e-08 Final line search alpha, max atom move = 0.5 8.30943e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2834 | 2.2834 | 2.2834 | 0.0 | 96.82 Neigh | 0.0049567 | 0.0049567 | 0.0049567 | 0.0 | 0.21 Comm | 0.017635 | 0.017635 | 0.017635 | 0.0 | 0.75 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.02 Other | | 0.05184 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753569 -13.488694 -13.488694 9.7010818 7.4738921 -5.203154 26.832507 -13.488694 0 753600 -13.489063 -13.489063 -0.44902837 -0.6253344 0.52495345 -1.2467042 -13.489063 0 753700 -13.489098 -13.489098 -0.095886294 -0.092633456 -0.12234107 -0.072684352 -13.489098 0 753800 -13.489098 -13.489098 -0.049162167 -0.0018245048 0.035815875 -0.18147787 -13.489098 0 753900 -13.489099 -13.489099 -0.039827876 -0.013564723 -0.1050255 -0.00089339997 -13.489099 0 754000 -13.489099 -13.489099 -0.027251664 -0.012109375 -0.019821201 -0.049824415 -13.489099 0 754100 -13.489099 -13.489099 -0.0014239863 -0.0017825342 -0.0012113253 -0.0012780995 -13.489099 0 754200 -13.489099 -13.489099 -9.356725e-05 -0.00011656356 -8.6890857e-05 -7.7247332e-05 -13.489099 0 754275 -13.489099 -13.489099 2.8916921e-09 1.775018e-07 -2.7821921e-07 1.0939249e-07 -13.489099 0 Loop time of 4.64918 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.488693766 -13.4890988194 -13.4890988194 Force two-norm initial, final = 0.0936466 3.00948e-08 Force max component initial, final = 0.0869383 6.02045e-09 Final line search alpha, max atom move = 0.5 3.01023e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4941 | 4.4941 | 4.4941 | 0.0 | 96.67 Neigh | 0.018733 | 0.018733 | 0.018733 | 0.0 | 0.40 Comm | 0.0347 | 0.0347 | 0.0347 | 0.0 | 0.75 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.02 Other | | 0.1007 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 754275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754275 -13.479643 -13.479643 14.400567 5.6656953 -3.3714065 40.907414 -13.479643 0 754300 -13.480445 -13.480445 -1.9544639 -3.1190374 -3.3577144 0.61336007 -13.480445 0 754400 -13.480498 -13.480498 -0.4610343 -0.61837997 -0.41793015 -0.34679277 -13.480498 0 754500 -13.480507 -13.480507 -0.10666373 0.022060805 -0.022966782 -0.3190852 -13.480507 0 754600 -13.480512 -13.480512 -0.35177845 -0.15961864 -0.3017104 -0.59400631 -13.480512 0 754700 -13.480524 -13.480524 -0.0033849552 -0.10352317 -0.099267179 0.19263549 -13.480524 0 754800 -13.480524 -13.480524 -0.070167898 -0.07945646 -0.062929298 -0.068117936 -13.480524 0 754900 -13.480524 -13.480524 -4.39045e-05 0.018193654 0.03029976 -0.048625128 -13.480524 0 755000 -13.480524 -13.480524 -0.0025497601 -0.0026705314 0.020998498 -0.025977247 -13.480524 0 755100 -13.480524 -13.480524 0.00020674362 4.7782442e-05 0.00052610065 4.6347758e-05 -13.480524 0 755200 -13.480524 -13.480524 3.8128703e-05 4.6311179e-05 3.2291531e-05 3.5783398e-05 -13.480524 0 755300 -13.480524 -13.480524 -4.5826103e-06 -3.3172376e-06 -1.5408093e-05 4.9774994e-06 -13.480524 0 755342 -13.480524 -13.480524 2.0680895e-06 -2.7551959e-07 4.1435459e-06 2.3362421e-06 -13.480524 0 Loop time of 6.85374 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4796428541 -13.4805242675 -13.4805242675 Force two-norm initial, final = 0.13716 2.0179e-08 Force max component initial, final = 0.132581 1.34357e-08 Final line search alpha, max atom move = 0.5 6.71783e-09 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6245 | 6.6245 | 6.6245 | 0.0 | 96.66 Neigh | 0.027145 | 0.027145 | 0.027145 | 0.0 | 0.40 Comm | 0.051695 | 0.051695 | 0.051695 | 0.0 | 0.75 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.02 Other | | 0.149 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755342 -13.469322 -13.469322 17.159205 3.5114795 -1.7952826 49.761419 -13.469322 0 755400 -13.470521 -13.470521 -0.29924926 -0.16801677 -0.25802521 -0.47170579 -13.470521 0 755500 -13.470556 -13.470556 0.070922808 0.0026034617 0.18722603 0.022938936 -13.470556 0 755600 -13.470559 -13.470559 0.226545 -0.0053917898 0.11182678 0.57320002 -13.470559 0 755700 -13.470562 -13.470562 0.2138549 0.10791268 0.33061203 0.20303999 -13.470562 0 755800 -13.470565 -13.470565 0.031023927 0.015205652 0.14058268 -0.062716549 -13.470565 0 755900 -13.470566 -13.470566 -0.0089119433 0.054123872 -0.039693385 -0.041166318 -13.470566 0 756000 -13.470566 -13.470566 -0.010479362 -0.013528262 0.0017869294 -0.019696753 -13.470566 0 756100 -13.470566 -13.470566 -0.00012187897 -0.00018884097 -0.00016411172 -1.2684214e-05 -13.470566 0 756200 -13.470566 -13.470566 -1.3873748e-05 -2.8068687e-05 -6.2744558e-06 -7.2781009e-06 -13.470566 0 756277 -13.470566 -13.470566 3.7499114e-06 3.8112389e-06 -1.5195831e-07 7.5904535e-06 -13.470566 0 Loop time of 5.96937 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.469321541 -13.4705655173 -13.4705655173 Force two-norm initial, final = 0.165282 2.77945e-08 Force max component initial, final = 0.161347 2.46092e-08 Final line search alpha, max atom move = 1 2.46092e-08 Iterations, force evaluations = 935 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7629 | 5.7629 | 5.7629 | 0.0 | 96.54 Neigh | 0.028608 | 0.028608 | 0.028608 | 0.0 | 0.48 Comm | 0.045829 | 0.045829 | 0.045829 | 0.0 | 0.77 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.02 Other | | 0.1308 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 756277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756277 -13.458979 -13.458979 17.996329 1.5710479 -0.64966454 53.067604 -13.458979 0 756300 -13.460218 -13.460218 -1.7632509 -2.2094239 -1.640581 -1.4397478 -13.460218 0 756400 -13.460345 -13.460345 -1.0486059 -0.95490539 -1.820539 -0.37037325 -13.460345 0 756500 -13.460347 -13.460347 0.040724035 -0.022126467 0.039501323 0.10479725 -13.460347 0 756600 -13.460347 -13.460347 0.023713412 0.072832722 0.030806774 -0.032499258 -13.460347 0 756700 -13.460347 -13.460347 -0.05529264 -0.077790247 -0.05764088 -0.030446794 -13.460347 0 756800 -13.460347 -13.460347 -0.035798911 -0.016787576 -0.034753269 -0.055855888 -13.460347 0 756900 -13.460347 -13.460347 -0.011512009 -0.021513928 -0.015267828 0.0022457299 -13.460347 0 757000 -13.460347 -13.460347 0.0044885284 0.01080529 0.010294978 -0.0076346829 -13.460347 0 757100 -13.460347 -13.460347 -0.00054678589 3.6334232e-05 0.00059613022 -0.0022728221 -13.460347 0 757200 -13.460347 -13.460347 -0.00016201715 0.00017641487 -6.982518e-05 -0.00059264115 -13.460347 0 757300 -13.460347 -13.460347 -9.4287748e-06 -8.3900466e-06 -5.0921869e-06 -1.4804091e-05 -13.460347 0 757334 -13.460347 -13.460347 -1.6255125e-09 -4.1467367e-08 2.9216505e-08 7.3743241e-09 -13.460347 0 Loop time of 6.89825 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4589791591 -13.4603474376 -13.4603474376 Force two-norm initial, final = 0.175798 5.2761e-09 Force max component initial, final = 0.172159 1.41481e-09 Final line search alpha, max atom move = 0.5 7.07403e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6535 | 6.6535 | 6.6535 | 0.0 | 96.45 Neigh | 0.039515 | 0.039515 | 0.039515 | 0.0 | 0.57 Comm | 0.053004 | 0.053004 | 0.053004 | 0.0 | 0.77 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.02 Other | | 0.1509 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 757334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757334 -13.449323 -13.449323 17.189669 -0.34966448 -0.017794448 51.936465 -13.449323 0 757400 -13.45057 -13.45057 0.22340743 0.53986248 -0.37259141 0.50295123 -13.45057 0 757500 -13.450583 -13.450583 -0.20533854 -0.078033493 -0.35082755 -0.18715459 -13.450583 0 757600 -13.450589 -13.450589 -1.925406 -1.2784805 -2.3639119 -2.1338256 -13.450589 0 757700 -13.450603 -13.450603 -0.50255569 -1.4150287 0.88819875 -0.98083711 -13.450603 0 757800 -13.450608 -13.450608 -0.024259014 -0.030183575 -0.040146266 -0.0024472013 -13.450608 0 757900 -13.450608 -13.450608 -0.0033818281 0.016510783 -0.014001984 -0.012654284 -13.450608 0 758000 -13.450608 -13.450608 0.014615078 0.037071355 0.0038060301 0.0029678477 -13.450608 0 758100 -13.450608 -13.450608 -0.00031841985 0.0022806008 -0.0021420498 -0.0010938106 -13.450608 0 758200 -13.450608 -13.450608 -0.001427451 -0.0017679632 -0.0010324235 -0.0014819661 -13.450608 0 758300 -13.450608 -13.450608 -0.002762415 -0.0054694759 -0.00061673322 -0.0022010358 -13.450608 0 758399 -13.450608 -13.450608 1.5114347e-06 2.4819652e-06 -2.2649213e-07 2.278831e-06 -13.450608 0 Loop time of 6.917 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4493230429 -13.4506080571 -13.4506080571 Force two-norm initial, final = 0.171967 1.04873e-07 Force max component initial, final = 0.168587 2.48346e-08 Final line search alpha, max atom move = 0.5 1.24173e-08 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6854 | 6.6854 | 6.6854 | 0.0 | 96.65 Neigh | 0.024823 | 0.024823 | 0.024823 | 0.0 | 0.36 Comm | 0.052502 | 0.052502 | 0.052502 | 0.0 | 0.76 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.02 Other | | 0.1529 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 758399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758399 -13.440674 -13.440674 15.762069 -1.4331139 0.27438655 48.444935 -13.440674 0 758400 -13.440732 -13.440732 -9.2297456 -11.632523 -10.896054 -5.1606603 -13.440732 0 758500 -13.441771 -13.441771 -0.1732349 -0.55854736 0.041146674 -0.0023040102 -13.441771 0 758600 -13.441779 -13.441779 -0.021127137 0.09574874 0.098350163 -0.25748032 -13.441779 0 758700 -13.441779 -13.441779 -0.15017572 -0.1612069 -0.17093596 -0.1183843 -13.441779 0 758800 -13.441779 -13.441779 0.0031360041 -0.014204243 0.0089044557 0.014707799 -13.441779 0 758900 -13.441779 -13.441779 -0.0051709832 0.0013605023 -0.0015646228 -0.015308829 -13.441779 0 759000 -13.441779 -13.441779 0.0063428694 -0.0034956874 0.016879985 0.0056443104 -13.441779 0 759100 -13.441779 -13.441779 -0.0017674576 -0.0016378992 -0.0020772808 -0.0015871927 -13.441779 0 759200 -13.441779 -13.441779 -9.5818353e-06 0.00092325033 -0.001078231 0.0001262352 -13.441779 0 759300 -13.441779 -13.441779 5.8537313e-06 -1.4121933e-05 4.9991973e-06 2.6683929e-05 -13.441779 0 759400 -13.441779 -13.441779 -8.0845209e-06 -2.4034043e-05 -7.4346025e-06 7.215083e-06 -13.441779 0 759461 -13.441779 -13.441779 5.7504262e-09 4.0412374e-07 -4.1386202e-07 2.6989563e-08 -13.441779 0 Loop time of 6.73596 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4406738492 -13.4417792973 -13.4417792973 Force two-norm initial, final = 0.16044 2.46739e-09 Force max component initial, final = 0.157344 1.34485e-09 Final line search alpha, max atom move = 0.5 6.72424e-10 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4989 | 6.4989 | 6.4989 | 0.0 | 96.48 Neigh | 0.035434 | 0.035434 | 0.035434 | 0.0 | 0.53 Comm | 0.052163 | 0.052163 | 0.052163 | 0.0 | 0.77 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.02 Other | | 0.1482 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 759461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759461 -13.440048 -13.440048 2.7200872 0.69533637 -1.0547273 8.5196525 -13.440048 0 759500 -13.440085 -13.440085 -0.14962064 0.065108261 -0.82533835 0.31136818 -13.440085 0 759600 -13.440087 -13.440087 0.19300382 0.25159106 0.032789799 0.29463061 -13.440087 0 759700 -13.440087 -13.440087 0.066723269 0.090824102 0.065763968 0.043581738 -13.440087 0 759800 -13.440087 -13.440087 0.0028183345 0.018654004 0.022341757 -0.032540757 -13.440087 0 759900 -13.440087 -13.440087 0.0023789875 0.0018009994 -0.0012171761 0.0065531393 -13.440087 0 760000 -13.440087 -13.440087 0.0014266455 0.0013203338 0.0025513935 0.00040820918 -13.440087 0 760100 -13.440087 -13.440087 0.0055573884 0.0023602977 0.00020325079 0.014108617 -13.440087 0 760200 -13.440087 -13.440087 -0.00060998984 -8.5757231e-05 -0.0046059877 0.0028617754 -13.440087 0 760300 -13.440087 -13.440087 0.00016712842 0.00015183255 0.00010210927 0.00024744343 -13.440087 0 760400 -13.440087 -13.440087 0.00012084488 0.00061417835 0.00014912371 -0.00040076741 -13.440087 0 760500 -13.440087 -13.440087 -8.6999735e-06 -8.7839996e-06 -6.5037336e-06 -1.0812187e-05 -13.440087 0 760523 -13.440087 -13.440087 -3.6287466e-08 2.1123707e-06 -7.5529479e-08 -2.1457037e-06 -13.440087 0 Loop time of 6.91769 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4400481579 -13.4400871784 -13.4400871784 Force two-norm initial, final = 0.0285227 1.41528e-08 Force max component initial, final = 0.0276864 6.97288e-09 Final line search alpha, max atom move = 0.5 3.48644e-09 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.708 | 6.708 | 6.708 | 0.0 | 96.97 Neigh | 0.0049269 | 0.0049269 | 0.0049269 | 0.0 | 0.07 Comm | 0.051082 | 0.051082 | 0.051082 | 0.0 | 0.74 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.02 Other | | 0.1523 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 760523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760523 -13.431473 -13.431473 13.865993 -1.8835574 0.22727857 43.254257 -13.431473 0 760600 -13.432344 -13.432344 0.27666417 0.17714562 0.47191149 0.1809354 -13.432344 0 760700 -13.432355 -13.432355 0.0086867886 -0.018007528 -0.001512494 0.045580387 -13.432355 0 760800 -13.432355 -13.432355 -0.00047183471 -0.0061858546 -0.0037539295 0.00852428 -13.432355 0 760900 -13.432355 -13.432355 8.5062661e-06 -0.00026905376 -0.00027546165 0.00057003421 -13.432355 0 761000 -13.432355 -13.432355 -3.2385237e-05 -0.004320558 -0.0008227845 0.0050461868 -13.432355 0 761100 -13.432355 -13.432355 -0.0016957783 -0.0028343319 -0.0017144789 -0.00053852399 -13.432355 0 761200 -13.432355 -13.432355 -0.00093368329 -0.00071636974 -2.8888721e-05 -0.0020557914 -13.432355 0 761300 -13.432355 -13.432355 0.00010889109 0.00012843273 -1.5127936e-05 0.00021336849 -13.432355 0 761400 -13.432355 -13.432355 7.1530717e-06 -1.9309219e-05 -9.2095421e-05 0.00013286385 -13.432355 0 761500 -13.432355 -13.432355 -1.4515869e-07 -2.5934991e-07 -2.6557146e-07 8.9445291e-08 -13.432355 0 761581 -13.432355 -13.432355 3.556412e-09 3.3887313e-09 3.6627921e-09 3.6177127e-09 -13.432355 0 Loop time of 6.81691 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4314731898 -13.4323549915 -13.4323549915 Force two-norm initial, final = 0.143346 2.52372e-11 Force max component initial, final = 0.140579 1.19096e-11 Final line search alpha, max atom move = 0.5 5.95482e-12 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5917 | 6.5917 | 6.5917 | 0.0 | 96.70 Neigh | 0.022829 | 0.022829 | 0.022829 | 0.0 | 0.33 Comm | 0.051569 | 0.051569 | 0.051569 | 0.0 | 0.76 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.02 Other | | 0.1494 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 761581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761581 -13.425129 -13.425129 11.843504 -2.0816803 0.41413464 37.198058 -13.425129 0 761600 -13.42571 -13.42571 -0.60012501 -1.0483363 -1.0597652 0.30772646 -13.42571 0 761700 -13.425761 -13.425761 -0.71678675 1.5499978 -2.6831834 -1.0171747 -13.425761 0 761800 -13.425784 -13.425784 -0.11326171 -0.3738212 0.189527 -0.15549093 -13.425784 0 761900 -13.425784 -13.425784 0.090878364 0.061156106 0.062546601 0.14893238 -13.425784 0 762000 -13.425785 -13.425785 0.025080706 -0.065324755 0.12397416 0.016592718 -13.425785 0 762100 -13.425785 -13.425785 -0.0041076347 -0.0032575157 -0.014767128 0.0057017401 -13.425785 0 762200 -13.425785 -13.425785 0.00038631941 0.00064931993 -0.00014902996 0.00065866825 -13.425785 0 762287 -13.425785 -13.425785 -4.2193732e-08 -2.774911e-07 -1.3973073e-08 1.6488298e-07 -13.425785 0 Loop time of 4.60734 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4251291727 -13.4257847372 -13.4257847372 Force two-norm initial, final = 0.12336 8.89429e-08 Force max component initial, final = 0.120957 1.78075e-08 Final line search alpha, max atom move = 0.5 8.90377e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4372 | 4.4372 | 4.4372 | 0.0 | 96.31 Neigh | 0.03192 | 0.03192 | 0.03192 | 0.0 | 0.69 Comm | 0.035931 | 0.035931 | 0.035931 | 0.0 | 0.78 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.02 Other | | 0.1014 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 762287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762287 -13.419889 -13.419889 9.7460294 -2.1192082 0.35891438 30.998382 -13.419889 0 762300 -13.420257 -13.420257 -0.086969496 0.36647663 0.38706174 -1.0144469 -13.420257 0 762400 -13.420347 -13.420347 -0.48947678 -0.5105739 -0.50184068 -0.45601577 -13.420347 0 762500 -13.420349 -13.420349 0.13983979 0.16836688 0.13857071 0.11258178 -13.420349 0 762600 -13.420349 -13.420349 -0.00090674238 0.019203094 0.015094787 -0.037018108 -13.420349 0 762700 -13.420349 -13.420349 -0.010307954 -0.0092720038 -0.0093410186 -0.01231084 -13.420349 0 762800 -13.420349 -13.420349 -0.0012247678 0.00099601769 -0.0065419484 0.0018716273 -13.420349 0 762900 -13.420349 -13.420349 0.0019362988 -0.0064364146 -0.0049827232 0.017228034 -13.420349 0 763000 -13.420349 -13.420349 0.0061769166 0.0030241026 0.010053382 0.0054532654 -13.420349 0 763100 -13.420349 -13.420349 0.00027566826 -0.000114553 0.0011006046 -0.00015904679 -13.420349 0 763200 -13.420349 -13.420349 -2.4782196e-05 -3.3002622e-06 -4.3192843e-05 -2.7853482e-05 -13.420349 0 763300 -13.420349 -13.420349 -1.0024382e-07 1.1947773e-08 -2.4032982e-07 -7.2349409e-08 -13.420349 0 763400 -13.420349 -13.420349 -2.9718741e-07 -2.0295865e-07 -2.5291648e-07 -4.356871e-07 -13.420349 0 763500 -13.420349 -13.420349 -8.8053519e-10 -7.4614337e-10 -8.0246473e-10 -1.0929975e-09 -13.420349 0 763541 -13.420349 -13.420349 3.8602559e-10 4.5277168e-10 4.3422789e-10 2.7107721e-10 -13.420349 0 Loop time of 8.24355 on 1 procs for 1254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4198892413 -13.4203489154 -13.4203489154 Force two-norm initial, final = 0.102882 2.73665e-12 Force max component initial, final = 0.100843 1.47356e-12 Final line search alpha, max atom move = 1 1.47356e-12 Iterations, force evaluations = 1254 2503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9779 | 7.9779 | 7.9779 | 0.0 | 96.78 Neigh | 0.022267 | 0.022267 | 0.022267 | 0.0 | 0.27 Comm | 0.061241 | 0.061241 | 0.061241 | 0.0 | 0.74 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.02 Other | | 0.1805 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 763541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763541 -13.415701 -13.415701 7.6232588 -2.0908014 0.17348411 24.787094 -13.415701 0 763600 -13.415993 -13.415993 0.26076068 0.45943707 0.079183993 0.24366097 -13.415993 0 763700 -13.416 -13.416 0.0086942978 0.032929029 0.010294238 -0.017140374 -13.416 0 763800 -13.416 -13.416 0.0137651 0.013423422 0.033761041 -0.0058891647 -13.416 0 763900 -13.416 -13.416 -0.063594086 -0.071398772 -0.065947389 -0.053436098 -13.416 0 764000 -13.416 -13.416 -0.0016191952 -0.00045366163 0.00031922553 -0.0047231496 -13.416 0 764100 -13.416 -13.416 3.0146316e-05 -0.00026137827 0.00015423096 0.00019758626 -13.416 0 764200 -13.416 -13.416 1.271925e-05 2.4389394e-05 -1.5160394e-07 1.3919958e-05 -13.416 0 764247 -13.416 -13.416 -1.1384934e-08 2.6617021e-09 -1.8009563e-07 1.4327912e-07 -13.416 0 Loop time of 4.59832 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4157009206 -13.4159998765 -13.4159998765 Force two-norm initial, final = 0.0823732 5.10535e-08 Force max component initial, final = 0.0806674 1.44248e-08 Final line search alpha, max atom move = 0.5 7.21242e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4476 | 4.4476 | 4.4476 | 0.0 | 96.72 Neigh | 0.01542 | 0.01542 | 0.01542 | 0.0 | 0.34 Comm | 0.034142 | 0.034142 | 0.034142 | 0.0 | 0.74 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.02 Other | | 0.1003 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 764247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764247 -13.41251 -13.41251 5.843663 -1.5173167 0.13579341 18.912512 -13.41251 0 764300 -13.412681 -13.412681 0.028194073 -0.0082513707 0.13852947 -0.045695883 -13.412681 0 764400 -13.412686 -13.412686 -0.099467545 -0.095943456 -0.15454036 -0.047918816 -13.412686 0 764500 -13.412686 -13.412686 -0.0079463862 -0.073940171 0.013020249 0.037080764 -13.412686 0 764600 -13.412686 -13.412686 -0.0097324052 0.00037309701 -0.038104132 0.0085338193 -13.412686 0 764700 -13.412686 -13.412686 0.0068290969 0.025510265 0.0037015479 -0.0087245222 -13.412686 0 764800 -13.412686 -13.412686 0.0058158605 -0.0007393902 0.005262212 0.01292476 -13.412686 0 764900 -13.412686 -13.412686 -0.0020457125 -0.0036430673 -0.0017638002 -0.00073026997 -13.412686 0 765000 -13.412686 -13.412686 0.00056292562 0.00099003375 0.00069738069 1.3624109e-06 -13.412686 0 765100 -13.412686 -13.412686 2.9731297e-05 1.6259964e-05 -7.5326529e-06 8.046658e-05 -13.412686 0 765200 -13.412686 -13.412686 -1.0562612e-06 -1.4639106e-06 -1.8644465e-06 1.5957344e-07 -13.412686 0 765300 -13.412686 -13.412686 -6.7958938e-09 -1.1767881e-08 -8.6661523e-09 4.6352274e-11 -13.412686 0 765344 -13.412686 -13.412686 1.794609e-08 1.1200965e-07 1.5140653e-07 -2.095779e-07 -13.412686 0 Loop time of 7.16301 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.412510012 -13.4126860082 -13.4126860082 Force two-norm initial, final = 0.0628313 9.28721e-10 Force max component initial, final = 0.0615683 6.82268e-10 Final line search alpha, max atom move = 1 6.82268e-10 Iterations, force evaluations = 1097 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9384 | 6.9384 | 6.9384 | 0.0 | 96.86 Neigh | 0.012361 | 0.012361 | 0.012361 | 0.0 | 0.17 Comm | 0.053508 | 0.053508 | 0.053508 | 0.0 | 0.75 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.02 Other | | 0.1573 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 765344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765344 -13.410276 -13.410276 3.9469099 -1.347107 0.15977085 13.028066 -13.410276 0 765400 -13.410358 -13.410358 -0.021062371 0.46125508 -0.40605544 -0.11838675 -13.410358 0 765500 -13.410361 -13.410361 -0.22855693 -0.2110798 -0.42275493 -0.05183607 -13.410361 0 765600 -13.410362 -13.410362 0.099774208 -0.0021548731 0.10651437 0.19496313 -13.410362 0 765700 -13.410362 -13.410362 -0.015902368 0.021137851 0.060463023 -0.12930798 -13.410362 0 765800 -13.410362 -13.410362 -0.013052201 -0.021399385 -0.01182396 -0.0059332583 -13.410362 0 765900 -13.410362 -13.410362 0.013259212 0.0060900873 0.0095070879 0.024180462 -13.410362 0 766000 -13.410362 -13.410362 0.000375937 0.0078918307 0.0025431207 -0.0093071404 -13.410362 0 766100 -13.410362 -13.410362 -4.4555737e-05 0.0013374186 -0.000428636 -0.0010424498 -13.410362 0 766200 -13.410362 -13.410362 -6.627699e-06 -4.9058027e-05 -3.6062459e-05 6.5237389e-05 -13.410362 0 766300 -13.410362 -13.410362 -1.3762293e-06 -1.1894322e-06 2.8296259e-06 -5.7688816e-06 -13.410362 0 766400 -13.410362 -13.410362 -7.2258092e-10 -3.0136988e-08 -4.5691076e-08 7.3660321e-08 -13.410362 0 766406 -13.410362 -13.410362 6.7660676e-10 3.8865822e-08 -2.8046426e-08 -8.7895752e-09 -13.410362 0 Loop time of 6.83862 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4102762694 -13.4103624609 -13.4103624609 Force two-norm initial, final = 0.0433911 7.62857e-10 Force max component initial, final = 0.0424222 1.8204e-10 Final line search alpha, max atom move = 0.5 9.10198e-11 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.624 | 6.624 | 6.624 | 0.0 | 96.86 Neigh | 0.010067 | 0.010067 | 0.010067 | 0.0 | 0.15 Comm | 0.051649 | 0.051649 | 0.051649 | 0.0 | 0.76 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.02 Other | | 0.1515 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 766406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766406 -13.408974 -13.408974 2.4080052 -0.64254301 0.15004918 7.7165095 -13.408974 0 766500 -13.409004 -13.409004 -0.046842552 0.031367546 -0.096935359 -0.074959843 -13.409004 0 766600 -13.409004 -13.409004 0.0080301111 -0.0090138934 0.0045944888 0.028509738 -13.409004 0 766700 -13.409004 -13.409004 0.0026531572 0.0023040138 0.0037261355 0.0019293223 -13.409004 0 766800 -13.409004 -13.409004 -0.0004894001 -0.00053141044 -0.00073459257 -0.0002021973 -13.409004 0 766900 -13.409004 -13.409004 -0.000201104 -4.9322153e-05 -0.00012869054 -0.00042529931 -13.409004 0 766962 -13.409004 -13.409004 -0.00087399842 -0.00064417964 -0.0011510279 -0.00082678771 -13.409004 0 Loop time of 3.51583 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4089742753 -13.4090044442 -13.4090044442 Force two-norm initial, final = 0.0256466 5.66382e-06 Force max component initial, final = 0.0251309 3.74898e-06 Final line search alpha, max atom move = 1 3.74898e-06 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4021 | 3.4021 | 3.4021 | 0.0 | 96.77 Neigh | 0.0079913 | 0.0079913 | 0.0079913 | 0.0 | 0.23 Comm | 0.026803 | 0.026803 | 0.026803 | 0.0 | 0.76 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.02 Other | | 0.07821 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 766962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766962 -13.408588 -13.408588 0.93313995 0.026180983 0.18920838 2.5840305 -13.408588 0 767000 -13.408591 -13.408591 -0.0090051616 -0.11789762 0.019041721 0.071840418 -13.408591 0 767100 -13.408591 -13.408591 0.0011845131 0.00042710077 -0.0013782888 0.0045047274 -13.408591 0 767200 -13.408591 -13.408591 2.8183794e-05 4.2300565e-05 2.872534e-05 1.3525476e-05 -13.408591 0 767247 -13.408591 -13.408591 5.5815881e-10 -1.5232671e-06 -8.6699007e-07 2.3919316e-06 -13.408591 0 Loop time of 1.82808 on 1 procs for 285 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4085882421 -13.4085913793 -13.4085913793 Force two-norm initial, final = 0.00856293 2.7128e-08 Force max component initial, final = 0.00841646 7.79082e-09 Final line search alpha, max atom move = 1 7.79082e-09 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.77 | 1.77 | 1.77 | 0.0 | 96.82 Neigh | 0.0034328 | 0.0034328 | 0.0034328 | 0.0 | 0.19 Comm | 0.013792 | 0.013792 | 0.013792 | 0.0 | 0.75 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.02 Other | | 0.04049 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767247 -13.4091 -13.4091 -1.0069487 0.11740295 -0.15715867 -2.9810904 -13.4091 0 767300 -13.409104 -13.409104 -0.17318983 -0.22517447 -0.27281367 -0.021581352 -13.409104 0 767400 -13.409104 -13.409104 0.014329404 0.067109327 0.010967304 -0.03508842 -13.409104 0 767500 -13.409104 -13.409104 0.027551944 -0.00045668295 0.038677123 0.044435391 -13.409104 0 767600 -13.409104 -13.409104 -0.0091519744 -0.098272448 0.064714768 0.0061017563 -13.409104 0 767700 -13.409104 -13.409104 -0.0052832803 -0.0097319694 -0.0029995614 -0.0031183101 -13.409104 0 767800 -13.409104 -13.409104 -1.5135939e-05 0.0001327896 -2.3990213e-05 -0.0001542072 -13.409104 0 767900 -13.409104 -13.409104 -0.00011477849 -0.00033162911 0.00031692721 -0.00032963357 -13.409104 0 767953 -13.409104 -13.409104 -1.165448e-07 -6.2810406e-07 7.2819915e-07 -4.4972947e-07 -13.409104 0 Loop time of 4.52069 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4090995994 -13.4091039496 -13.4091039496 Force two-norm initial, final = 0.00987864 9.74761e-08 Force max component initial, final = 0.00971011 1.9428e-08 Final line search alpha, max atom move = 0.5 9.71398e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.385 | 4.385 | 4.385 | 0.0 | 97.00 Neigh | 0.001714 | 0.001714 | 0.001714 | 0.0 | 0.04 Comm | 0.033625 | 0.033625 | 0.033625 | 0.0 | 0.74 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.02 Other | | 0.09946 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 767953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767953 -13.410517 -13.410517 -2.460579 0.72017012 -0.23006937 -7.8718376 -13.410517 0 768000 -13.410549 -13.410549 -0.020142362 0.058874637 -0.096021761 -0.023279963 -13.410549 0 768100 -13.41055 -13.41055 -0.0024766366 -0.028621421 0.017675294 0.0035162169 -13.41055 0 768200 -13.41055 -13.41055 0.020827967 0.02532763 0.066148823 -0.02899255 -13.41055 0 768300 -13.41055 -13.41055 0.0020312794 0.0037394679 -0.0071894723 0.0095438425 -13.41055 0 768400 -13.41055 -13.41055 0.0011599598 -0.0018864807 0.0083130124 -0.0029466524 -13.41055 0 768500 -13.41055 -13.41055 0.00034216541 0.0012306036 -0.0017274205 0.0015233131 -13.41055 0 768600 -13.41055 -13.41055 -0.00047608007 -0.00072363975 -9.0977769e-06 -0.00069550269 -13.41055 0 768659 -13.41055 -13.41055 -8.9723085e-07 -1.0968205e-05 7.963382e-06 3.1313044e-07 -13.41055 0 Loop time of 4.43719 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.410516893 -13.4105500685 -13.4105500685 Force two-norm initial, final = 0.0261873 4.33643e-07 Force max component initial, final = 0.0256393 7.58338e-08 Final line search alpha, max atom move = 0.5 3.79169e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2986 | 4.2986 | 4.2986 | 0.0 | 96.88 Neigh | 0.0061316 | 0.0061316 | 0.0061316 | 0.0 | 0.14 Comm | 0.033494 | 0.033494 | 0.033494 | 0.0 | 0.75 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.02 Other | | 0.09808 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 768659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768659 -13.412866 -13.412866 -3.7940016 1.2895428 -0.062602936 -12.608945 -13.412866 0 768700 -13.412948 -13.412948 0.25405 0.85358229 -0.068597257 -0.022835027 -13.412948 0 768800 -13.412953 -13.412953 -0.34570856 -0.15206745 -0.11580344 -0.76925478 -13.412953 0 768900 -13.412954 -13.412954 0.059725656 -0.11333231 0.2414454 0.051063885 -13.412954 0 769000 -13.412955 -13.412955 -0.0027575266 -0.1440534 0.039571864 0.096208954 -13.412955 0 769100 -13.412955 -13.412955 0.0070438815 0.025023587 0.021917248 -0.025809191 -13.412955 0 769200 -13.412955 -13.412955 0.013319109 -0.0089411328 0.029411696 0.019486764 -13.412955 0 769300 -13.412955 -13.412955 0.0051550572 -0.00017844323 -0.00093221428 0.016575829 -13.412955 0 769400 -13.412955 -13.412955 -0.001155775 -0.0015751081 -0.0018217874 -7.0429528e-05 -13.412955 0 769500 -13.412955 -13.412955 -0.00075927482 -0.00021448223 -0.00013602186 -0.0019273204 -13.412955 0 769600 -13.412955 -13.412955 0.00011176633 0.00036424002 0.00029982484 -0.00032876586 -13.412955 0 769700 -13.412955 -13.412955 0.000106489 9.5688303e-05 9.8890911e-05 0.00012488779 -13.412955 0 769716 -13.412955 -13.412955 1.6284845e-08 -1.7857944e-06 2.0116037e-06 -1.7695476e-07 -13.412955 0 Loop time of 6.86068 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4128663771 -13.4129553114 -13.4129553114 Force two-norm initial, final = 0.0419905 1.34995e-07 Force max component initial, final = 0.0410639 3.40086e-08 Final line search alpha, max atom move = 0.5 1.70043e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6537 | 6.6537 | 6.6537 | 0.0 | 96.98 Neigh | 0.0053401 | 0.0053401 | 0.0053401 | 0.0 | 0.08 Comm | 0.050408 | 0.050408 | 0.050408 | 0.0 | 0.73 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.02 Other | | 0.1498 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769716 -13.416181 -13.416181 -5.4357353 1.4382992 -0.20204234 -17.543463 -13.416181 0 769800 -13.416343 -13.416343 -0.057637953 -0.071790871 0.86855902 -0.969682 -13.416343 0 769900 -13.41635 -13.41635 0.32051833 0.11639234 0.34111427 0.50404837 -13.41635 0 770000 -13.416353 -13.416353 -0.2119492 -0.29830334 -0.15447081 -0.18307345 -13.416353 0 770100 -13.416354 -13.416354 0.065371951 0.059608514 0.050694525 0.085812815 -13.416354 0 770200 -13.416354 -13.416354 -0.0050440574 -0.0038751235 -0.0059306826 -0.0053263661 -13.416354 0 770300 -13.416354 -13.416354 0.0020637721 0.0030404075 0.0014237062 0.0017272025 -13.416354 0 770400 -13.416354 -13.416354 -0.00022134819 0.0001773739 -0.00018173847 -0.00065968001 -13.416354 0 770434 -13.416354 -13.416354 8.2639551e-06 8.3480753e-06 8.3201364e-06 8.1236535e-06 -13.416354 0 Loop time of 4.61552 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4161810397 -13.4163543834 -13.4163543834 Force two-norm initial, final = 0.0583081 5.96429e-08 Force max component initial, final = 0.0571242 2.71753e-08 Final line search alpha, max atom move = 0.5 1.35877e-08 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4569 | 4.4569 | 4.4569 | 0.0 | 96.56 Neigh | 0.022242 | 0.022242 | 0.022242 | 0.0 | 0.48 Comm | 0.034965 | 0.034965 | 0.034965 | 0.0 | 0.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.02 Other | | 0.1005 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 770434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770434 -13.420503 -13.420503 -7.0420953 1.6038061 -0.24244093 -22.487651 -13.420503 0 770500 -13.420781 -13.420781 -0.11540093 -0.09830848 -0.12585092 -0.12204339 -13.420781 0 770600 -13.420789 -13.420789 -0.042422158 0.068462651 0.071327596 -0.26705672 -13.420789 0 770700 -13.42079 -13.42079 -0.10539495 -0.079665278 0.069748642 -0.30626821 -13.42079 0 770800 -13.420791 -13.420791 0.24063519 0.25777253 0.15148486 0.31264816 -13.420791 0 770900 -13.420791 -13.420791 0.00066252933 -0.016209726 0.0061065838 0.01209073 -13.420791 0 771000 -13.420791 -13.420791 -0.00027359266 -0.00013020057 -0.00015513249 -0.00053544493 -13.420791 0 771100 -13.420791 -13.420791 5.2789854e-05 6.9855793e-05 3.0771136e-05 5.7742632e-05 -13.420791 0 771140 -13.420791 -13.420791 -2.6394633e-08 1.9558868e-07 -5.076506e-08 -2.2400752e-07 -13.420791 0 Loop time of 4.61876 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4205026797 -13.4207908824 -13.4207908824 Force two-norm initial, final = 0.0746585 3.62319e-08 Force max component initial, final = 0.073205 7.6825e-09 Final line search alpha, max atom move = 0.5 3.84125e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4495 | 4.4495 | 4.4495 | 0.0 | 96.33 Neigh | 0.031052 | 0.031052 | 0.031052 | 0.0 | 0.67 Comm | 0.035992 | 0.035992 | 0.035992 | 0.0 | 0.78 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.02 Other | | 0.1013 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 771140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771140 -13.425889 -13.425889 -8.5162973 1.7624512 -0.16825677 -27.143086 -13.425889 0 771200 -13.426305 -13.426305 0.6864566 -0.50692089 0.95983975 1.6064509 -13.426305 0 771300 -13.426318 -13.426318 -0.079032578 0.091580518 0.0066311274 -0.33530938 -13.426318 0 771400 -13.426318 -13.426318 -0.1407964 -0.085896886 -0.18809733 -0.14839498 -13.426318 0 771500 -13.426318 -13.426318 0.077659105 0.15886758 0.054915845 0.019193887 -13.426318 0 771600 -13.426319 -13.426319 0.037486654 0.048821342 0.019623176 0.044015443 -13.426319 0 771700 -13.426319 -13.426319 0.0012109251 0.0026407838 -0.0022078212 0.0031998126 -13.426319 0 771774 -13.426319 -13.426319 -0.0004428967 -0.00011810768 -0.00059124649 -0.00061933594 -13.426319 0 Loop time of 4.1233 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 = -13.425889271 -13.426318503 -13.426318503 Force two-norm initial, final = 0.0900723 2.91286e-06 Force max component initial, final = 0.0883316 2.0155e-06 Final line search alpha, max atom move = 1 2.0155e-06 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9689 | 3.9689 | 3.9689 | 0.0 | 96.26 Neigh | 0.030888 | 0.030888 | 0.030888 | 0.0 | 0.75 Comm | 0.032258 | 0.032258 | 0.032258 | 0.0 | 0.78 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.02 Other | | 0.09035 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 771774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771774 -13.432385 -13.432385 -10.049083 1.7765183 -0.24545951 -31.678307 -13.432385 0 771800 -13.432927 -13.432927 -1.9838676 -2.7553143 -0.12335425 -3.0729342 -13.432927 0 771900 -13.432984 -13.432984 0.024273765 0.027458335 0.031757782 0.013605176 -13.432984 0 772000 -13.432984 -13.432984 0.045201144 0.049947975 0.051821516 0.033833941 -13.432984 0 772100 -13.432984 -13.432984 -0.0014981943 0.0037168132 -0.014161212 0.0059498156 -13.432984 0 772200 -13.432984 -13.432984 0.0026342293 0.0021145162 0.0028928287 0.0028953431 -13.432984 0 772300 -13.432984 -13.432984 -0.00082047449 -0.00039303902 -0.0019221027 -0.00014628177 -13.432984 0 772400 -13.432984 -13.432984 0.00025673614 0.00094124607 -0.00074862615 0.00057758851 -13.432984 0 772500 -13.432984 -13.432984 5.2382168e-05 0.00013545634 4.6018337e-05 -2.4328173e-05 -13.432984 0 772600 -13.432984 -13.432984 6.3455861e-07 2.6516247e-07 1.0637619e-06 5.7475142e-07 -13.432984 0 772700 -13.432984 -13.432984 6.7204664e-08 -1.8537486e-07 8.4733924e-08 3.0225492e-07 -13.432984 0 772800 -13.432984 -13.432984 4.3389374e-09 1.6356353e-09 7.176088e-09 4.2050888e-09 -13.432984 0 772873 -13.432984 -13.432984 -5.4375903e-12 1.0286947e-11 -1.3966068e-10 1.1306096e-10 -13.432984 0 Loop time of 7.11541 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4323853592 -13.4329844833 -13.4329844833 Force two-norm initial, final = 0.105063 7.30951e-13 Force max component initial, final = 0.103051 4.54138e-13 Final line search alpha, max atom move = 1 4.54138e-13 Iterations, force evaluations = 1099 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8704 | 6.8704 | 6.8704 | 0.0 | 96.56 Neigh | 0.032664 | 0.032664 | 0.032664 | 0.0 | 0.46 Comm | 0.054516 | 0.054516 | 0.054516 | 0.0 | 0.77 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.02 Other | | 0.1564 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 772873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772873 -13.440026 -13.440026 -11.504066 1.5355876 -0.13222221 -35.915564 -13.440026 0 772900 -13.440725 -13.440725 -1.470531 -2.8863724 -0.51372565 -1.0114949 -13.440725 0 773000 -13.440807 -13.440807 -0.97339384 -0.86041458 -0.46786314 -1.5919038 -13.440807 0 773100 -13.440811 -13.440811 -0.11617401 -0.17209952 -0.23327916 0.056856647 -13.440811 0 773200 -13.440812 -13.440812 0.053117019 0.20792519 0.17746431 -0.22603844 -13.440812 0 773300 -13.440813 -13.440813 -0.012735577 -0.0042908789 -0.024011689 -0.0099041634 -13.440813 0 773400 -13.440813 -13.440813 0.006201618 -0.0079615453 0.023522786 0.0030436137 -13.440813 0 773500 -13.440813 -13.440813 6.3766215e-05 -1.7798139e-05 0.00012168291 8.7413878e-05 -13.440813 0 773600 -13.440813 -13.440813 0.00012068132 -0.00016497838 9.6744166e-05 0.00043027817 -13.440813 0 773679 -13.440813 -13.440813 -3.3303811e-06 -9.2665375e-06 7.0505477e-06 -7.7751536e-06 -13.440813 0 Loop time of 5.14876 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4400260127 -13.4408132166 -13.4408132166 Force two-norm initial, final = 0.119031 4.58524e-08 Force max component initial, final = 0.116782 3.01132e-08 Final line search alpha, max atom move = 1 3.01132e-08 Iterations, force evaluations = 806 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9317 | 4.9317 | 4.9317 | 0.0 | 95.78 Neigh | 0.060734 | 0.060734 | 0.060734 | 0.0 | 1.18 Comm | 0.041917 | 0.041917 | 0.041917 | 0.0 | 0.81 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.02 Other | | 0.1134 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 64 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 : 773679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773679 -13.448781 -13.448781 -13.114276 0.71877135 -0.30625977 -39.75534 -13.448781 0 773700 -13.449628 -13.449628 3.9379901 -1.3620205 12.717568 0.45842224 -13.449628 0 773800 -13.449763 -13.449763 0.057441994 0.20692713 0.081211085 -0.11581223 -13.449763 0 773900 -13.449766 -13.449766 0.24422139 0.50258727 0.16490889 0.065168019 -13.449766 0 774000 -13.449766 -13.449766 0.00012567906 0.16859385 -0.063421921 -0.10479489 -13.449766 0 774100 -13.449766 -13.449766 0.079452168 0.11140864 0.094063389 0.032884476 -13.449766 0 774200 -13.449766 -13.449766 0.024260947 0.08196058 0.03377257 -0.042950308 -13.449766 0 774300 -13.449766 -13.449766 -0.0025262729 -0.0018518496 0.026191385 -0.031918354 -13.449766 0 774400 -13.449766 -13.449766 -0.00034604068 -0.0017757 0.0020324149 -0.001294837 -13.449766 0 774471 -13.449766 -13.449766 -0.0005911989 -0.00095948423 -0.0007664766 -4.7635877e-05 -13.449766 0 Loop time of 5.10938 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 = -13.4487806879 -13.4497661331 -13.4497661331 Force two-norm initial, final = 0.131647 4.23925e-06 Force max component initial, final = 0.129201 3.11618e-06 Final line search alpha, max atom move = 1 3.11618e-06 Iterations, force evaluations = 792 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9156 | 4.9156 | 4.9156 | 0.0 | 96.21 Neigh | 0.040581 | 0.040581 | 0.040581 | 0.0 | 0.79 Comm | 0.04016 | 0.04016 | 0.04016 | 0.0 | 0.79 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.02 Other | | 0.112 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 774471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774471 -13.458543 -13.458543 -14.09647 -0.076658858 0.21737798 -42.430129 -13.458543 0 774500 -13.45951 -13.45951 -0.76510432 2.7211527 0.64724431 -5.6637099 -13.45951 0 774600 -13.459672 -13.459672 0.13805954 -2.8835265 2.0866576 1.2110475 -13.459672 0 774700 -13.45969 -13.45969 -0.44764762 0.10972719 -0.24390067 -1.2087694 -13.45969 0 774800 -13.459692 -13.459692 -0.083228438 -0.15183856 -0.10998195 0.012135197 -13.459692 0 774900 -13.459693 -13.459693 0.00020366076 -0.0034467552 0.00086068589 0.0031970516 -13.459693 0 775000 -13.459693 -13.459693 0.0066965447 0.011481593 0.0084742798 0.00013376099 -13.459693 0 775100 -13.459693 -13.459693 -0.00025219147 -0.00030302174 -0.00022184593 -0.00023170673 -13.459693 0 775177 -13.459693 -13.459693 -2.8456219e-08 1.1121281e-06 -8.0645619e-07 -3.910406e-07 -13.459693 0 Loop time of 4.68141 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4585430377 -13.4596932851 -13.4596932851 Force two-norm initial, final = 0.140485 9.11666e-08 Force max component initial, final = 0.137816 2.07605e-08 Final line search alpha, max atom move = 0.5 1.03802e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4757 | 4.4757 | 4.4757 | 0.0 | 95.61 Neigh | 0.064556 | 0.064556 | 0.064556 | 0.0 | 1.38 Comm | 0.038264 | 0.038264 | 0.038264 | 0.0 | 0.82 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.02 Other | | 0.102 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 775177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775177 -13.46897 -13.46897 -14.775517 -1.4065362 0.69517865 -43.615194 -13.46897 0 775200 -13.470061 -13.470061 -2.4105281 0.28534504 -3.8043973 -3.7125321 -13.470061 0 775300 -13.470201 -13.470201 -0.42249846 -1.5444175 0.10935231 0.16756976 -13.470201 0 775400 -13.470207 -13.470207 -0.0086848708 0.3334521 -0.11165076 -0.24785595 -13.470207 0 775500 -13.470209 -13.470209 0.025134425 -0.10672601 0.10172128 0.080408004 -13.470209 0 775600 -13.47021 -13.47021 0.0027502861 -0.011902058 0.014565318 0.0055875978 -13.47021 0 775700 -13.47021 -13.47021 0.00057027398 -0.0019700551 0.0032192323 0.00046164483 -13.47021 0 775800 -13.47021 -13.47021 -0.00038184429 -0.0016189088 0.00056896286 -9.5586956e-05 -13.47021 0 775900 -13.47021 -13.47021 -0.0002099892 0.00079971094 -0.0009742911 -0.00045538743 -13.47021 0 776000 -13.47021 -13.47021 -8.2380223e-05 0.00017802881 -0.00038608728 -3.9082196e-05 -13.47021 0 776100 -13.47021 -13.47021 -1.2877102e-05 5.3342519e-06 -4.8671978e-05 4.7064187e-06 -13.47021 0 776200 -13.47021 -13.47021 -3.1500674e-07 -2.1110637e-07 -8.9934417e-07 1.6543031e-07 -13.47021 0 776234 -13.47021 -13.47021 3.0372668e-10 -1.3409355e-08 -1.4138711e-09 1.5734406e-08 -13.47021 0 Loop time of 6.81211 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4689699181 -13.4702098753 -13.4702098753 Force two-norm initial, final = 0.14449 1.10301e-09 Force max component initial, final = 0.141581 2.24224e-10 Final line search alpha, max atom move = 0.5 1.12112e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5563 | 6.5563 | 6.5563 | 0.0 | 96.25 Neigh | 0.054166 | 0.054166 | 0.054166 | 0.0 | 0.80 Comm | 0.052442 | 0.052442 | 0.052442 | 0.0 | 0.77 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.02 Other | | 0.1477 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 56 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 : 776234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776234 -13.479455 -13.479455 -14.472332 -3.1105178 1.7209808 -42.027459 -13.479455 0 776300 -13.480592 -13.480592 -0.11823081 0.27841077 -0.33887365 -0.29422957 -13.480592 0 776400 -13.480626 -13.480626 0.012320986 0.043328013 0.024742341 -0.031107396 -13.480626 0 776500 -13.480627 -13.480627 -0.0082459604 -0.02554436 0.051734325 -0.050927846 -13.480627 0 776600 -13.480627 -13.480627 -0.01652076 -0.0022157129 -0.024612626 -0.02273394 -13.480627 0 776700 -13.480627 -13.480627 -0.0039666292 -0.0073399252 -0.0013525334 -0.0032074289 -13.480627 0 776800 -13.480627 -13.480627 -0.00022832741 -6.2746716e-05 -0.00029033518 -0.00033190033 -13.480627 0 776900 -13.480627 -13.480627 -8.259745e-06 -5.1649873e-06 -2.8047733e-05 8.4334854e-06 -13.480627 0 776923 -13.480627 -13.480627 2.2244762e-06 1.560533e-06 -2.1538231e-07 5.3282779e-06 -13.480627 0 Loop time of 4.53949 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4794549744 -13.4806270157 -13.4806270157 Force two-norm initial, final = 0.139641 3.34327e-08 Force max component initial, final = 0.136345 1.72875e-08 Final line search alpha, max atom move = 1 1.72875e-08 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3495 | 4.3495 | 4.3495 | 0.0 | 95.81 Neigh | 0.055002 | 0.055002 | 0.055002 | 0.0 | 1.21 Comm | 0.036326 | 0.036326 | 0.036326 | 0.0 | 0.80 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.02 Other | | 0.0978 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776923 -13.488969 -13.488969 -12.924997 -5.1307127 3.1329243 -36.777204 -13.488969 0 777000 -13.489846 -13.489846 -0.40480152 0.80651238 -0.76591852 -1.2549984 -13.489846 0 777100 -13.489874 -13.489874 -0.23859348 -0.32199724 -0.1039923 -0.2897909 -13.489874 0 777200 -13.489874 -13.489874 -0.0064641569 -0.011914151 -0.0010208428 -0.0064574764 -13.489874 0 777300 -13.489874 -13.489874 0.00057479138 0.00049076895 0.00034137147 0.00089223374 -13.489874 0 777400 -13.489874 -13.489874 3.5316724e-05 7.4035784e-06 -1.7225713e-06 0.00010026917 -13.489874 0 777500 -13.489874 -13.489874 -1.8328883e-06 -6.5716786e-06 -4.7957887e-06 5.8688022e-06 -13.489874 0 777600 -13.489874 -13.489874 -6.5111181e-07 -6.0007565e-07 -7.2412618e-07 -6.291336e-07 -13.489874 0 777635 -13.489874 -13.489874 3.0107409e-10 -1.3403973e-10 9.7996425e-10 5.7297735e-11 -13.489874 0 Loop time of 4.57142 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.488969305 -13.4898741132 -13.4898741132 Force two-norm initial, final = 0.123345 6.87526e-11 Force max component initial, final = 0.119245 1.54197e-11 Final line search alpha, max atom move = 0.5 7.70984e-12 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3978 | 4.3978 | 4.3978 | 0.0 | 96.20 Neigh | 0.038456 | 0.038456 | 0.038456 | 0.0 | 0.84 Comm | 0.035573 | 0.035573 | 0.035573 | 0.0 | 0.78 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.02 Other | | 0.09865 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 Neighbor list builds = 42 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 : 777635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777635 -13.496192 -13.496192 -9.9026041 -7.263367 4.9730654 -27.417511 -13.496192 0 777700 -13.496673 -13.496673 -0.022133954 -0.19572911 0.31318525 -0.18385799 -13.496673 0 777800 -13.49668 -13.49668 -0.0071277398 0.006655312 -0.023481264 -0.0045572674 -13.49668 0 777900 -13.49668 -13.49668 0.040218312 -0.0054821233 0.049559193 0.076577865 -13.49668 0 778000 -13.49668 -13.49668 0.016472605 -0.0024215061 0.019035474 0.032803849 -13.49668 0 778100 -13.49668 -13.49668 -0.0020010405 -0.0027382692 -0.0014681425 -0.0017967098 -13.49668 0 778200 -13.49668 -13.49668 4.2398727e-05 -4.839715e-05 6.0706883e-05 0.00011488645 -13.49668 0 778300 -13.49668 -13.49668 4.6693856e-05 4.2012381e-05 6.2344922e-05 3.5724265e-05 -13.49668 0 778352 -13.49668 -13.49668 -1.2633341e-08 5.1382146e-08 2.8047382e-10 -8.9562642e-08 -13.49668 0 Loop time of 4.72546 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4961915023 -13.4966797353 -13.4966797353 Force two-norm initial, final = 0.0951446 5.51065e-09 Force max component initial, final = 0.0888558 1.05024e-09 Final line search alpha, max atom move = 0.5 5.25121e-10 Iterations, force evaluations = 717 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5527 | 4.5527 | 4.5527 | 0.0 | 96.34 Neigh | 0.032204 | 0.032204 | 0.032204 | 0.0 | 0.68 Comm | 0.036546 | 0.036546 | 0.036546 | 0.0 | 0.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.02 Other | | 0.1031 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 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 : 778352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778352 -13.499927 -13.499927 -4.9191519 -8.6721786 7.3620967 -13.447374 -13.499927 0 778400 -13.500036 -13.500036 0.32728321 -1.5828537 1.127363 1.4373404 -13.500036 0 778500 -13.500047 -13.500047 0.029753967 -0.076129339 0.15070582 0.014685421 -13.500047 0 778600 -13.500048 -13.500048 0.0079170897 0.0077021656 0.033989116 -0.017940013 -13.500048 0 778700 -13.500048 -13.500048 0.012636482 0.047550999 -0.0038258273 -0.0058157245 -13.500048 0 778800 -13.500048 -13.500048 0.0018712169 0.00072998337 0.00049524857 0.0043884187 -13.500048 0 778900 -13.500048 -13.500048 0.0016439687 -0.00011731258 0.0057012742 -0.00065205553 -13.500048 0 778912 -13.500048 -13.500048 0.0003921433 0.00058193896 0.00051403472 8.0456229e-05 -13.500048 0 Loop time of 3.60329 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4999266542 -13.5000479381 -13.5000479381 Force two-norm initial, final = 0.0578258 4.75284e-06 Force max component initial, final = 0.0435661 1.88531e-06 Final line search alpha, max atom move = 1 1.88531e-06 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4765 | 3.4765 | 3.4765 | 0.0 | 96.48 Neigh | 0.019176 | 0.019176 | 0.019176 | 0.0 | 0.53 Comm | 0.027929 | 0.027929 | 0.027929 | 0.0 | 0.78 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.02 Other | | 0.07898 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 778912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778912 -13.499836 -13.499836 -0.019292059 -9.8778949 8.945042 0.87497668 -13.499836 0 779000 -13.499843 -13.499843 0.00023626276 0.0015582893 -7.123228e-05 -0.00077826878 -13.499843 0 779100 -13.499843 -13.499843 -0.00062221423 0.000157035 -0.0010471456 -0.00097653213 -13.499843 0 779200 -13.499843 -13.499843 -2.5037903e-05 -1.6435431e-05 -1.756662e-05 -4.111166e-05 -13.499843 0 779267 -13.499843 -13.499843 -6.7155243e-08 -7.5672146e-08 -6.6840225e-08 -5.8953357e-08 -13.499843 0 Loop time of 2.285 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4998357547 -13.4998430659 -13.4998430659 Force two-norm initial, final = 0.0432657 1.25419e-08 Force max component initial, final = 0.0319968 3.21148e-09 Final line search alpha, max atom move = 0.5 1.60574e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2176 | 2.2176 | 2.2176 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016767 | 0.016767 | 0.016767 | 0.0 | 0.73 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.02 Other | | 0.05021 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779267 -13.496711 -13.496711 4.8164417 -8.9215772 9.921542 13.44936 -13.496711 0 779300 -13.496815 -13.496815 0.36737012 0.19308149 0.75004342 0.15898545 -13.496815 0 779400 -13.496822 -13.496822 0.025296413 0.068705413 -0.077856391 0.085040218 -13.496822 0 779500 -13.496823 -13.496823 -0.017208703 -0.017923145 -0.045644128 0.011941163 -13.496823 0 779600 -13.496823 -13.496823 0.00027048636 0.00028051158 0.00022159071 0.0003093568 -13.496823 0 779622 -13.496823 -13.496823 -2.757099e-06 -1.8373421e-06 -6.2450744e-06 -1.8888074e-07 -13.496823 0 Loop time of 2.25785 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4967112398 -13.4968225442 -13.4968225442 Force two-norm initial, final = 0.0620589 5.58079e-07 Force max component initial, final = 0.0435656 1.50006e-07 Final line search alpha, max atom move = 0.5 7.50031e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1826 | 2.1826 | 2.1826 | 0.0 | 96.67 Neigh | 0.0080287 | 0.0080287 | 0.0080287 | 0.0 | 0.36 Comm | 0.017342 | 0.017342 | 0.017342 | 0.0 | 0.77 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.02 Other | | 0.04943 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48331 ave 48331 max 48331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48331 Ave neighs/atom = 416.647 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 : 779622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779622 -13.491915 -13.491915 7.3699931 -8.2726089 9.7768884 20.6057 -13.491915 0 779700 -13.492158 -13.492158 0.10408503 -0.21664092 0.47593269 0.052963324 -13.492158 0 779800 -13.492166 -13.492166 -0.030019504 0.052381804 -0.038604045 -0.10383627 -13.492166 0 779900 -13.492166 -13.492166 0.0073452521 0.011273245 0.0032409035 0.0075216076 -13.492166 0 780000 -13.492166 -13.492166 -0.0011793236 -0.0014129245 -0.0028601296 0.0007350833 -13.492166 0 780100 -13.492166 -13.492166 0.013113958 0.010554432 0.015480503 0.013306939 -13.492166 0 780200 -13.492166 -13.492166 -0.00028608597 0.0004357563 0.00019054115 -0.0014845553 -13.492166 0 780300 -13.492166 -13.492166 -0.00014328977 -0.0001909273 -0.00053724009 0.00029829807 -13.492166 0 780331 -13.492166 -13.492166 4.2542554e-07 -1.5904644e-05 -1.4359718e-05 3.1540638e-05 -13.492166 0 Loop time of 4.54583 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4919152954 -13.492165819 -13.492165819 Force two-norm initial, final = 0.0799028 2.49592e-07 Force max component initial, final = 0.0667566 1.02176e-07 Final line search alpha, max atom move = 0.5 5.10882e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3928 | 4.3928 | 4.3928 | 0.0 | 96.63 Neigh | 0.018016 | 0.018016 | 0.018016 | 0.0 | 0.40 Comm | 0.034505 | 0.034505 | 0.034505 | 0.0 | 0.76 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.02 Other | | 0.09958 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48291 ave 48291 max 48291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48291 Ave neighs/atom = 416.302 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 : 780331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780331 -13.486643 -13.486643 8.4027948 -7.1367943 8.8829567 23.462222 -13.486643 0 780400 -13.486943 -13.486943 -0.34175673 0.034852027 -0.91450106 -0.14562115 -13.486943 0 780500 -13.486954 -13.486954 -0.010554923 0.0038648941 -0.091224163 0.055694501 -13.486954 0 780600 -13.486955 -13.486955 -0.052239605 -0.062674115 -0.041703153 -0.052341546 -13.486955 0 780700 -13.486955 -13.486955 0.060510293 0.016413019 0.025847233 0.13927063 -13.486955 0 780800 -13.486955 -13.486955 0.0016888708 0.0017275039 0.0041002129 -0.00076110431 -13.486955 0 780900 -13.486955 -13.486955 0.0035347466 0.0045652101 -0.0040240487 0.010063079 -13.486955 0 780906 -13.486955 -13.486955 0.00038223361 0.0010092427 0.00074498594 -0.00060752779 -13.486955 0 Loop time of 3.80258 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.486643045 -13.4869554147 -13.4869554147 Force two-norm initial, final = 0.0860572 6.6465e-06 Force max component initial, final = 0.0760282 3.27177e-06 Final line search alpha, max atom move = 1 3.27177e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6615 | 3.6615 | 3.6615 | 0.0 | 96.29 Neigh | 0.027561 | 0.027561 | 0.027561 | 0.0 | 0.72 Comm | 0.029918 | 0.029918 | 0.029918 | 0.0 | 0.79 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.02 Other | | 0.08285 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48273 ave 48273 max 48273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48273 Ave neighs/atom = 416.147 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780906 -13.481666 -13.481666 8.3052936 -5.7844434 7.7190278 22.981296 -13.481666 0 781000 -13.481954 -13.481954 -0.29653308 -0.97454865 -0.37016414 0.45511356 -13.481954 0 781100 -13.481956 -13.481956 -0.0020759263 0.00083983052 -0.018977763 0.011910154 -13.481956 0 781200 -13.481956 -13.481956 0.005457063 0.0078487966 -0.00026835809 0.0087907505 -13.481956 0 781300 -13.481956 -13.481956 0.00066633289 -0.00069609413 -0.00050979837 0.0032048912 -13.481956 0 781400 -13.481956 -13.481956 5.3345133e-06 1.6265353e-07 4.1604308e-06 1.1680456e-05 -13.481956 0 781500 -13.481956 -13.481956 3.7521088e-07 3.282386e-07 5.7516728e-07 2.2222675e-07 -13.481956 0 781578 -13.481956 -13.481956 -2.3883363e-08 -1.1058154e-07 -2.2338083e-07 2.6231228e-07 -13.481956 0 Loop time of 4.32267 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 = -13.4816655569 -13.4819560419 -13.4819560419 Force two-norm initial, final = 0.0822694 1.17412e-09 Force max component initial, final = 0.074489 8.5019e-10 Final line search alpha, max atom move = 1 8.5019e-10 Iterations, force evaluations = 672 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.177 | 4.177 | 4.177 | 0.0 | 96.63 Neigh | 0.018561 | 0.018561 | 0.018561 | 0.0 | 0.43 Comm | 0.03257 | 0.03257 | 0.03257 | 0.0 | 0.75 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.02 Other | | 0.09367 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 781578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781578 -13.477434 -13.477434 7.2240511 -4.3571452 6.1870187 19.84228 -13.477434 0 781600 -13.477619 -13.477619 -2.5499244 -1.6961141 -0.58275176 -5.3709073 -13.477619 0 781700 -13.477644 -13.477644 0.82861943 0.60694039 0.21741125 1.6615067 -13.477644 0 781800 -13.477649 -13.477649 -0.12950034 -0.52482021 0.1786707 -0.042351507 -13.477649 0 781900 -13.47765 -13.47765 -0.12535919 0.048800408 -0.14162196 -0.283256 -13.47765 0 782000 -13.47765 -13.47765 0.0047067659 0.12143216 -0.0084751086 -0.098836751 -13.47765 0 782100 -13.47765 -13.47765 -0.0092775634 -0.008259352 0.0086924225 -0.028265761 -13.47765 0 782200 -13.47765 -13.47765 -0.012593211 -0.0081524447 -0.011708393 -0.017918797 -13.47765 0 782300 -13.47765 -13.47765 -0.0014767915 -0.0029053941 -0.00014434438 -0.0013806359 -13.47765 0 782400 -13.47765 -13.47765 -4.9842971e-05 0.0024028687 -0.0013436164 -0.0012087813 -13.47765 0 782500 -13.47765 -13.47765 0.001785958 0.001288838 0.0021264167 0.0019426193 -13.47765 0 782600 -13.47765 -13.47765 -0.00019744212 0.00010013043 -0.00081461844 0.00012216166 -13.47765 0 782700 -13.47765 -13.47765 -3.622546e-05 -7.8877721e-05 -3.3490995e-05 3.692336e-06 -13.47765 0 782800 -13.47765 -13.47765 -1.0460659e-06 7.7221274e-06 -1.6907804e-07 -1.0691247e-05 -13.47765 0 782900 -13.47765 -13.47765 2.0409065e-06 5.0500869e-06 -3.1791275e-06 4.25176e-06 -13.47765 0 782986 -13.47765 -13.47765 -9.9021662e-10 -1.2440111e-09 -7.3577395e-10 -9.9086477e-10 -13.47765 0 Loop time of 9.11099 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4774335363 -13.4776500543 -13.4776500543 Force two-norm initial, final = 0.0701366 1.73047e-10 Force max component initial, final = 0.0643313 4.41178e-11 Final line search alpha, max atom move = 0.5 2.20589e-11 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8241 | 8.8241 | 8.8241 | 0.0 | 96.85 Neigh | 0.019678 | 0.019678 | 0.019678 | 0.0 | 0.22 Comm | 0.067472 | 0.067472 | 0.067472 | 0.0 | 0.74 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0015604 | 0.0015604 | 0.0015604 | 0.0 | 0.02 Other | | 0.1979 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 782986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782986 -13.474167 -13.474167 5.5045353 -3.3372864 4.4780572 15.372835 -13.474167 0 783000 -13.474272 -13.474272 0.32653561 -0.36994791 0.10371203 1.2458427 -13.474272 0 783100 -13.474296 -13.474296 -0.15223275 -0.014313252 -0.36752372 -0.074861272 -13.474296 0 783200 -13.474298 -13.474298 0.037021461 -0.012438446 0.13936447 -0.015861641 -13.474298 0 783300 -13.474298 -13.474298 0.080429714 0.0016871832 0.077696014 0.16190594 -13.474298 0 783400 -13.474298 -13.474298 -0.010848383 -0.031010134 0.0033845163 -0.0049195322 -13.474298 0 783500 -13.474298 -13.474298 -0.00010852257 -0.00010679471 -2.0898979e-05 -0.00019787401 -13.474298 0 783588 -13.474298 -13.474298 1.0555719e-05 2.8656973e-05 2.856453e-05 -2.5554346e-05 -13.474298 0 Loop time of 3.93943 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 = -13.4741671307 -13.4742981622 -13.4742981622 Force two-norm initial, final = 0.0540363 2.34406e-07 Force max component initial, final = 0.0498523 9.29529e-08 Final line search alpha, max atom move = 1 9.29529e-08 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8127 | 3.8127 | 3.8127 | 0.0 | 96.78 Neigh | 0.009553 | 0.009553 | 0.009553 | 0.0 | 0.24 Comm | 0.029774 | 0.029774 | 0.029774 | 0.0 | 0.76 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.02 Other | | 0.08668 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 783588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783588 -13.471976 -13.471976 3.8734121 -1.9708674 3.0608963 10.530207 -13.471976 0 783600 -13.472025 -13.472025 -0.30771135 -0.32622393 -0.58937856 -0.0075315576 -13.472025 0 783700 -13.472036 -13.472036 0.24237082 0.085978009 0.25827049 0.38286397 -13.472036 0 783800 -13.472037 -13.472037 -0.1446257 -0.32709765 -0.10284183 -0.0039376123 -13.472037 0 783900 -13.472037 -13.472037 -0.0080019927 -0.041322111 0.02299208 -0.0056759476 -13.472037 0 784000 -13.472037 -13.472037 -0.0094889576 0.03344126 -0.016495391 -0.045412742 -13.472037 0 784100 -13.472037 -13.472037 0.010363162 0.022476315 -0.0058789477 0.01449212 -13.472037 0 784200 -13.472037 -13.472037 0.00049748439 0.0017731284 -0.0012512 0.0009705248 -13.472037 0 784300 -13.472037 -13.472037 -0.002716709 -0.0024519156 -0.0012656123 -0.004432599 -13.472037 0 784400 -13.472037 -13.472037 -0.00031789401 -0.0009554822 0.00038793374 -0.00038613358 -13.472037 0 784500 -13.472037 -13.472037 -0.0017108405 -0.0011133953 -0.0027126096 -0.0013065165 -13.472037 0 784600 -13.472037 -13.472037 -0.0001034098 -1.2777537e-05 -2.419697e-05 -0.00027325489 -13.472037 0 784645 -13.472037 -13.472037 1.021734e-06 -2.7987871e-06 4.5352367e-06 1.3287523e-06 -13.472037 0 Loop time of 6.86917 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4719764676 -13.4720371453 -13.4720371453 Force two-norm initial, final = 0.0367972 1.08901e-06 Force max component initial, final = 0.0341545 2.61666e-07 Final line search alpha, max atom move = 0.5 1.30833e-07 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.658 | 6.658 | 6.658 | 0.0 | 96.93 Neigh | 0.0074098 | 0.0074098 | 0.0074098 | 0.0 | 0.11 Comm | 0.051043 | 0.051043 | 0.051043 | 0.0 | 0.74 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.02 Other | | 0.1513 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 784645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784645 -13.470922 -13.470922 1.7269194 -1.320316 1.4851528 5.0159214 -13.470922 0 784700 -13.470936 -13.470936 0.067281838 0.001538914 0.3022985 -0.1019919 -13.470936 0 784800 -13.470936 -13.470936 0.0077863691 -0.027118255 0.05738619 -0.0069088268 -13.470936 0 784900 -13.470936 -13.470936 0.012084683 0.020402443 0.0062479135 0.0096036908 -13.470936 0 785000 -13.470936 -13.470936 8.3828277e-05 8.1738416e-05 8.3169643e-05 8.6576774e-05 -13.470936 0 785001 -13.470936 -13.470936 8.3828277e-05 8.1738416e-05 8.3169643e-05 8.6576774e-05 -13.470936 0 Loop time of 2.28446 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4709216806 -13.4709360144 -13.4709360144 Force two-norm initial, final = 0.0178201 6.52572e-07 Force max component initial, final = 0.0162711 2.80844e-07 Final line search alpha, max atom move = 0.5 1.40422e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2126 | 2.2126 | 2.2126 | 0.0 | 96.85 Neigh | 0.0037508 | 0.0037508 | 0.0037508 | 0.0 | 0.16 Comm | 0.017289 | 0.017289 | 0.017289 | 0.0 | 0.76 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.02 Other | | 0.05035 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 785001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785001 -13.471017 -13.471017 -0.10715504 0.060909838 -0.079544358 -0.30283061 -13.471017 0 785100 -13.471017 -13.471017 -0.0026912365 0.00036262079 -0.0084014655 -3.4864798e-05 -13.471017 0 785196 -13.471017 -13.471017 -0.00094786647 -0.001694914 -0.0019331329 0.00078444755 -13.471017 0 Loop time of 1.28693 on 1 procs for 195 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.471016596 -13.4710166425 -13.4710166425 Force two-norm initial, final = 0.00105085 8.74366e-06 Force max component initial, final = 0.00098241 6.27124e-06 Final line search alpha, max atom move = 1 6.27124e-06 Iterations, force evaluations = 195 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2491 | 1.2491 | 1.2491 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094166 | 0.0094166 | 0.0094166 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Other | | 0.02815 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785196 -13.472257 -13.472257 -1.8213039 1.4748091 -1.5008621 -5.4378586 -13.472257 0 785200 -13.472262 -13.472262 -3.1963366 -4.0362891 2.5427924 -8.0955131 -13.472262 0 785300 -13.472274 -13.472274 -0.0053488312 -0.011109039 -0.0013457482 -0.0035917062 -13.472274 0 785400 -13.472274 -13.472274 -0.0033464453 -0.0040658988 -0.0028057531 -0.0031676839 -13.472274 0 785500 -13.472274 -13.472274 -0.00099696244 -0.004123695 0.0010609127 7.189498e-05 -13.472274 0 785600 -13.472274 -13.472274 -0.00054623124 -0.00066644469 -0.00052175925 -0.00045048978 -13.472274 0 785700 -13.472274 -13.472274 1.3288694e-06 1.4359673e-06 1.6509996e-06 8.9964134e-07 -13.472274 0 785800 -13.472274 -13.472274 -9.8612474e-09 -7.6614442e-09 -4.5526538e-09 -1.7369644e-08 -13.472274 0 785900 -13.472274 -13.472274 -6.3219854e-11 -7.5593409e-10 -2.0500493e-10 7.7127946e-10 -13.472274 0 785926 -13.472274 -13.472274 6.4404274e-12 1.8690554e-11 -3.8936468e-11 3.9567197e-11 -13.472274 0 Loop time of 4.60381 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4722565837 -13.4722738857 -13.4722738857 Force two-norm initial, final = 0.0192582 3.65312e-13 Force max component initial, final = 0.0176408 1.28361e-13 Final line search alpha, max atom move = 1 1.28361e-13 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4621 | 4.4621 | 4.4621 | 0.0 | 96.92 Neigh | 0.0051558 | 0.0051558 | 0.0051558 | 0.0 | 0.11 Comm | 0.034516 | 0.034516 | 0.034516 | 0.0 | 0.75 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.02 Other | | 0.1011 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785926 -13.474627 -13.474627 -4.0018978 1.8973271 -3.1508549 -10.752166 -13.474627 0 786000 -13.474692 -13.474692 -0.32572709 -0.35668619 -0.57207971 -0.048415358 -13.474692 0 786100 -13.474693 -13.474693 -0.021040472 -0.028470929 -0.016049158 -0.018601329 -13.474693 0 786200 -13.474693 -13.474693 -0.00088175987 -0.0033036746 0.0088349181 -0.0081765231 -13.474693 0 786300 -13.474693 -13.474693 0.0033929206 0.0037556649 0.0056948782 0.00072821866 -13.474693 0 786400 -13.474693 -13.474693 0.0012692275 0.0016882534 -0.0032336622 0.0053530914 -13.474693 0 786500 -13.474693 -13.474693 -0.0018417591 -0.0035684002 -0.0013378234 -0.00061905367 -13.474693 0 786600 -13.474693 -13.474693 -5.2912877e-05 -4.0487603e-05 5.3423545e-05 -0.00017167457 -13.474693 0 786642 -13.474693 -13.474693 2.1603498e-07 -1.7636848e-07 1.9807138e-06 -1.1562404e-06 -13.474693 0 Loop time of 4.69014 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4746271019 -13.4746928432 -13.4746928432 Force two-norm initial, final = 0.0375095 1.04159e-07 Force max component initial, final = 0.0348786 2.31766e-08 Final line search alpha, max atom move = 0.5 1.15883e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5431 | 4.5431 | 4.5431 | 0.0 | 96.86 Neigh | 0.0083556 | 0.0083556 | 0.0083556 | 0.0 | 0.18 Comm | 0.034974 | 0.034974 | 0.034974 | 0.0 | 0.75 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.1028 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 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 : 786642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786642 -13.478061 -13.478061 -5.3119334 3.1946715 -4.2853785 -14.845093 -13.478061 0 786700 -13.478188 -13.478188 -0.45107455 0.24750534 -1.3427327 -0.2579963 -13.478188 0 786800 -13.478193 -13.478193 0.11094444 0.1688648 0.2968775 -0.13290898 -13.478193 0 786900 -13.478194 -13.478194 0.085213036 0.14566407 0.21956228 -0.10958724 -13.478194 0 787000 -13.478194 -13.478194 0.01544654 0.0083062715 0.023313234 0.014720116 -13.478194 0 787100 -13.478194 -13.478194 0.010364845 0.019859542 0.011369637 -0.00013464424 -13.478194 0 787200 -13.478194 -13.478194 -0.0039633282 0.010618338 -0.013679668 -0.008828655 -13.478194 0 787300 -13.478194 -13.478194 -0.000132093 0.00062733191 -0.00014306 -0.00088055092 -13.478194 0 787372 -13.478194 -13.478194 3.6392787e-05 -0.00010855114 7.704914e-05 0.00014068036 -13.478194 0 Loop time of 4.83018 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4780612225 -13.4781944315 -13.4781944315 Force two-norm initial, final = 0.0521221 7.53672e-07 Force max component initial, final = 0.0481488 4.56296e-07 Final line search alpha, max atom move = 0.5 2.28148e-07 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6737 | 4.6737 | 4.6737 | 0.0 | 96.76 Neigh | 0.015222 | 0.015222 | 0.015222 | 0.0 | 0.32 Comm | 0.035858 | 0.035858 | 0.035858 | 0.0 | 0.74 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.02 Other | | 0.1044 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 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 : 787372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787372 -13.482415 -13.482415 -6.6211803 4.2614868 -5.6372699 -18.487758 -13.482415 0 787400 -13.482604 -13.482604 0.71166907 3.1494253 -1.8208353 0.80641729 -13.482604 0 787500 -13.482626 -13.482626 -0.044508367 -0.16494375 0.081775626 -0.050356982 -13.482626 0 787600 -13.482626 -13.482626 -0.06643579 -0.11533404 -0.012181338 -0.071791998 -13.482626 0 787700 -13.482626 -13.482626 -0.00078863137 -0.0040044547 0.0036707244 -0.0020321638 -13.482626 0 787800 -13.482626 -13.482626 0.0004003284 0.00082534154 0.00045296524 -7.7321576e-05 -13.482626 0 787900 -13.482626 -13.482626 0.0004357773 0.00044547079 0.00047869271 0.00038316841 -13.482626 0 788000 -13.482626 -13.482626 0.00019442517 -0.00032985726 0.0004606559 0.00045247686 -13.482626 0 788100 -13.482626 -13.482626 3.4723996e-06 -1.082333e-06 -2.2632724e-06 1.3762804e-05 -13.482626 0 788200 -13.482626 -13.482626 4.7036606e-07 2.6663436e-07 5.180667e-08 1.0926571e-06 -13.482626 0 788300 -13.482626 -13.482626 1.5606905e-07 1.4109316e-07 1.0305471e-07 2.2405927e-07 -13.482626 0 788400 -13.482626 -13.482626 4.5943666e-09 6.0097856e-09 4.9174107e-09 2.8559036e-09 -13.482626 0 788422 -13.482626 -13.482626 3.4799932e-09 3.3079008e-09 2.9107853e-09 4.2212936e-09 -13.482626 0 Loop time of 6.67194 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4824146273 -13.4826258057 -13.4826258057 Force two-norm initial, final = 0.0653682 2.29014e-11 Force max component initial, final = 0.0599522 1.36893e-11 Final line search alpha, max atom move = 1 1.36893e-11 Iterations, force evaluations = 1050 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4644 | 6.4644 | 6.4644 | 0.0 | 96.89 Neigh | 0.012111 | 0.012111 | 0.012111 | 0.0 | 0.18 Comm | 0.049264 | 0.049264 | 0.049264 | 0.0 | 0.74 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.02 Other | | 0.1447 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 788422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788422 -13.487431 -13.487431 -7.5837669 5.2545485 -6.9908924 -21.014957 -13.487431 0 788500 -13.487702 -13.487702 -0.013694258 0.32867262 -0.84427302 0.47451762 -13.487702 0 788600 -13.487705 -13.487705 0.045714876 0.16731944 0.054879621 -0.085054433 -13.487705 0 788700 -13.487706 -13.487706 -0.16404866 0.051111139 -0.1879257 -0.35533143 -13.487706 0 788800 -13.487707 -13.487707 0.036755681 -0.076962361 -0.17791749 0.3651469 -13.487707 0 788900 -13.487707 -13.487707 0.0083402329 0.0036898562 0.030614847 -0.0092840043 -13.487707 0 789000 -13.487707 -13.487707 -0.0026942834 0.0074847745 -0.010399266 -0.0051683584 -13.487707 0 789100 -13.487707 -13.487707 -0.00064426289 -0.0056892857 -0.0043440434 0.0081005405 -13.487707 0 789200 -13.487707 -13.487707 3.1609792e-05 4.825553e-05 0.00010249748 -5.5923639e-05 -13.487707 0 789300 -13.487707 -13.487707 3.3595928e-05 3.1865441e-05 4.0225202e-05 2.8697142e-05 -13.487707 0 789400 -13.487707 -13.487707 -1.1062404e-08 -1.3458817e-07 -1.0786258e-06 1.1800267e-06 -13.487707 0 789474 -13.487707 -13.487707 2.8027045e-09 -1.5764736e-10 2.5106011e-09 6.0551597e-09 -13.487707 0 Loop time of 6.76225 on 1 procs for 1052 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4874313108 -13.4877074179 -13.4877074179 Force two-norm initial, final = 0.0751303 2.92194e-11 Force max component initial, final = 0.0681315 1.96321e-11 Final line search alpha, max atom move = 1 1.96321e-11 Iterations, force evaluations = 1052 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5365 | 6.5365 | 6.5365 | 0.0 | 96.66 Neigh | 0.024579 | 0.024579 | 0.024579 | 0.0 | 0.36 Comm | 0.051606 | 0.051606 | 0.051606 | 0.0 | 0.76 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.02 Other | | 0.1482 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 26 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 : 789474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789474 -13.492646 -13.492646 -7.4998277 6.4573896 -8.0623479 -20.894525 -13.492646 0 789500 -13.492902 -13.492902 -1.0072482 -0.24409388 -1.6126407 -1.16501 -13.492902 0 789600 -13.492933 -13.492933 0.10927333 0.023160941 0.35171998 -0.047060923 -13.492933 0 789700 -13.492934 -13.492934 0.032228992 0.22051736 0.0069951059 -0.13082549 -13.492934 0 789800 -13.492935 -13.492935 -0.025107446 -0.24226198 0.044523884 0.12241575 -13.492935 0 789900 -13.492936 -13.492936 -0.075034576 -0.029108181 -0.02557865 -0.1704169 -13.492936 0 790000 -13.492936 -13.492936 0.0877715 0.081316471 0.085181633 0.096816397 -13.492936 0 790100 -13.492936 -13.492936 -0.023614778 -0.038040338 -0.035718399 0.0029144031 -13.492936 0 790200 -13.492936 -13.492936 0.0023244882 0.0016654694 -0.0032147498 0.0085227451 -13.492936 0 790300 -13.492936 -13.492936 -0.00026037903 -0.00077461397 0.00049888835 -0.00050541147 -13.492936 0 790400 -13.492936 -13.492936 -5.5394682e-09 -3.1850417e-08 3.1619955e-08 -1.6387943e-08 -13.492936 0 790500 -13.492936 -13.492936 -3.2810937e-09 1.2265127e-08 -7.1313947e-09 -1.4977013e-08 -13.492936 0 790538 -13.492936 -13.492936 -1.27862e-10 1.1960338e-09 2.9164091e-09 -4.4960288e-09 -13.492936 0 Loop time of 6.80735 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4926457997 -13.4929358894 -13.4929358894 Force two-norm initial, final = 0.0769142 3.38941e-11 Force max component initial, final = 0.0677233 1.45734e-11 Final line search alpha, max atom move = 0.5 7.28669e-12 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5847 | 6.5847 | 6.5847 | 0.0 | 96.73 Neigh | 0.020164 | 0.020164 | 0.020164 | 0.0 | 0.30 Comm | 0.051897 | 0.051897 | 0.051897 | 0.0 | 0.76 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.02 Other | | 0.1492 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 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 : 790538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790538 -13.497281 -13.497281 -6.4310681 7.7626018 -8.8726678 -18.183138 -13.497281 0 790600 -13.497498 -13.497498 0.029531595 0.35688326 -0.45717955 0.18889108 -13.497498 0 790700 -13.497502 -13.497502 -0.039846039 0.38682942 -0.29905849 -0.20730905 -13.497502 0 790800 -13.497503 -13.497503 0.17125099 0.15577443 0.51592773 -0.15794917 -13.497503 0 790900 -13.497504 -13.497504 0.044737985 0.14261946 0.036451799 -0.044857307 -13.497504 0 791000 -13.497504 -13.497504 0.00022484109 -0.00010464809 -0.00014353188 0.00092270325 -13.497504 0 791100 -13.497504 -13.497504 -0.00040193045 -0.00049728558 -0.00032434998 -0.00038415578 -13.497504 0 791200 -13.497504 -13.497504 5.4029627e-06 1.0523383e-05 4.755275e-06 9.3023033e-07 -13.497504 0 791244 -13.497504 -13.497504 1.3079435e-10 1.886739e-09 9.3620557e-11 -1.5879766e-09 -13.497504 0 Loop time of 4.66271 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4972814964 -13.4975041203 -13.4975041203 Force two-norm initial, final = 0.0713571 1.78708e-09 Force max component initial, final = 0.0589196 3.8073e-10 Final line search alpha, max atom move = 0.5 1.90365e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4987 | 4.4987 | 4.4987 | 0.0 | 96.48 Neigh | 0.024827 | 0.024827 | 0.024827 | 0.0 | 0.53 Comm | 0.035697 | 0.035697 | 0.035697 | 0.0 | 0.77 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.1025 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 791244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791244 -13.500208 -13.500208 -4.2106169 8.5554219 -9.3033877 -11.883885 -13.500208 0 791300 -13.500296 -13.500296 0.017411142 -0.18702117 -0.089694166 0.32894876 -13.500296 0 791400 -13.5003 -13.5003 0.055215702 0.094546224 0.006915905 0.064184977 -13.5003 0 791500 -13.5003 -13.5003 0.018407666 0.0020235309 0.04099822 0.012201248 -13.5003 0 791600 -13.5003 -13.5003 -0.00086019392 -0.017881762 0.012952131 0.0023490489 -13.5003 0 791700 -13.5003 -13.5003 -0.011000477 0.00058632087 -0.011590262 -0.021997491 -13.5003 0 791800 -13.5003 -13.5003 -0.0011494487 -0.0042858743 -0.0022878146 0.0031253428 -13.5003 0 791900 -13.5003 -13.5003 0.00044495849 0.00029810842 0.00061329653 0.00042347052 -13.5003 0 791950 -13.5003 -13.5003 -2.2807336e-07 -7.4365708e-07 2.5335285e-07 -1.9391586e-07 -13.5003 0 Loop time of 4.51793 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5002076332 -13.5002999661 -13.5002999661 Force two-norm initial, final = 0.0567675 3.66568e-07 Force max component initial, final = 0.0384996 7.71049e-08 Final line search alpha, max atom move = 0.5 3.85524e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3695 | 4.3695 | 4.3695 | 0.0 | 96.71 Neigh | 0.013975 | 0.013975 | 0.013975 | 0.0 | 0.31 Comm | 0.034305 | 0.034305 | 0.034305 | 0.0 | 0.76 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.02 Other | | 0.09921 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 15 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 : 791950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791950 -13.500145 -13.500145 0.3216852 9.3934838 -8.8335187 0.40509047 -13.500145 0 792000 -13.500151 -13.500151 0.012628032 0.05160912 -0.011904296 -0.0018207285 -13.500151 0 792100 -13.500151 -13.500151 8.4177121e-05 0.00030703251 -0.00013894104 8.4439894e-05 -13.500151 0 792184 -13.500151 -13.500151 3.3678833e-06 2.1584862e-07 5.846973e-06 4.0408282e-06 -13.500151 0 Loop time of 1.51803 on 1 procs for 234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5001451837 -13.5001514884 -13.5001514884 Force two-norm initial, final = 0.0417896 2.40461e-08 Force max component initial, final = 0.0304275 1.89437e-08 Final line search alpha, max atom move = 1 1.89437e-08 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4734 | 1.4734 | 1.4734 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011126 | 0.011126 | 0.011126 | 0.0 | 0.73 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Modify | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Other | | 0.03319 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792184 -13.496214 -13.496214 6.0169434 9.3321901 -7.5331517 16.251792 -13.496214 0 792200 -13.496352 -13.496352 -0.45160134 -0.33737699 -0.98987801 -0.02754901 -13.496352 0 792300 -13.496371 -13.496371 -0.32607617 -0.045715854 -0.59652343 -0.33598922 -13.496371 0 792400 -13.496372 -13.496372 0.04439225 0.22551379 -0.026326548 -0.066010498 -13.496372 0 792500 -13.496372 -13.496372 0.02839201 -0.052221586 0.058550962 0.078846653 -13.496372 0 792600 -13.496373 -13.496373 0.044188873 0.024725379 -0.050571169 0.15841241 -13.496373 0 792700 -13.496373 -13.496373 0.0012152307 0.0036953082 0.0013064394 -0.0013560556 -13.496373 0 792800 -13.496373 -13.496373 0.0011520173 -0.0015160199 0.0028920916 0.0020799802 -13.496373 0 792900 -13.496373 -13.496373 -0.00075129217 -0.0011603269 -0.00050404257 -0.00058950705 -13.496373 0 793000 -13.496373 -13.496373 -8.8841995e-05 -0.00059727652 -0.00028312196 0.00061387249 -13.496373 0 793100 -13.496373 -13.496373 0.00018360758 0.00025243209 3.4281345e-05 0.00026410931 -13.496373 0 793200 -13.496373 -13.496373 3.3068529e-05 1.5486938e-05 0.00014888702 -6.5168369e-05 -13.496373 0 793239 -13.496373 -13.496373 -3.7731795e-06 4.6669508e-06 5.1363108e-06 -2.11228e-05 -13.496373 0 Loop time of 6.84219 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4962143868 -13.4963725366 -13.4963725366 Force two-norm initial, final = 0.0663895 1.38958e-07 Force max component initial, final = 0.0526435 6.84185e-08 Final line search alpha, max atom move = 0.5 3.42093e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6287 | 6.6287 | 6.6287 | 0.0 | 96.88 Neigh | 0.01046 | 0.01046 | 0.01046 | 0.0 | 0.15 Comm | 0.050912 | 0.050912 | 0.050912 | 0.0 | 0.74 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.02 Other | | 0.1507 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 793239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793239 -13.488628 -13.488628 11.789852 8.2997206 -5.6148282 32.684663 -13.488628 0 793300 -13.489203 -13.489203 -0.059705944 -0.029919524 -0.099773138 -0.049425171 -13.489203 0 793400 -13.489218 -13.489218 -0.14164212 -0.0087262487 -0.30613552 -0.1100646 -13.489218 0 793500 -13.489219 -13.489219 -0.095685498 -0.15025439 -0.035041676 -0.10176043 -13.489219 0 793600 -13.489219 -13.489219 -0.19542752 -0.36416198 -0.046699075 -0.17542152 -13.489219 0 793700 -13.489219 -13.489219 0.0019320716 -0.039419198 0.0012582725 0.043957141 -13.489219 0 793800 -13.489219 -13.489219 0.007405742 0.0064140511 0.0039152123 0.011887963 -13.489219 0 793900 -13.489219 -13.489219 0.00039176611 0.0019481777 1.7167188e-05 -0.00079004659 -13.489219 0 794000 -13.489219 -13.489219 2.2504782e-05 2.4727378e-05 2.6412746e-05 1.6374222e-05 -13.489219 0 794008 -13.489219 -13.489219 -2.5545881e-07 -3.4099466e-06 4.0104548e-06 -1.3668846e-06 -13.489219 0 Loop time of 4.96998 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4886278061 -13.4892191309 -13.4892191309 Force two-norm initial, final = 0.113026 3.30936e-08 Force max component initial, final = 0.105893 1.29992e-08 Final line search alpha, max atom move = 0.5 6.49962e-09 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7998 | 4.7998 | 4.7998 | 0.0 | 96.58 Neigh | 0.023674 | 0.023674 | 0.023674 | 0.0 | 0.48 Comm | 0.037494 | 0.037494 | 0.037494 | 0.0 | 0.75 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.02 Other | | 0.1081 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 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 : 794008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794008 -13.478671 -13.478671 16.164255 6.3595382 -3.6542126 45.787439 -13.478671 0 794100 -13.479749 -13.479749 -0.060839243 -0.040119825 -0.17511081 0.032712905 -13.479749 0 794200 -13.479755 -13.479755 0.019646475 0.017904299 0.024717172 0.016317955 -13.479755 0 794300 -13.479755 -13.479755 -0.0010897265 0.010511604 -0.0072776476 -0.006503136 -13.479755 0 794400 -13.479755 -13.479755 0.012724592 -0.0020397575 0.031371614 0.00884192 -13.479755 0 794500 -13.479755 -13.479755 -0.020498036 -0.016678602 -0.02495952 -0.019855986 -13.479755 0 794600 -13.479755 -13.479755 0.0030704751 0.0052121858 -0.0041289592 0.0081281988 -13.479755 0 794700 -13.479755 -13.479755 -3.8850157e-05 -0.00088817983 0.0017623205 -0.0009906911 -13.479755 0 794800 -13.479755 -13.479755 4.5738046e-05 -0.0008294379 0.00017865836 0.00078799369 -13.479755 0 794900 -13.479755 -13.479755 2.976337e-07 2.7087594e-07 5.2606208e-09 6.1676452e-07 -13.479755 0 794950 -13.479755 -13.479755 1.3397838e-07 1.6864665e-07 1.7930128e-07 5.3987212e-08 -13.479755 0 Loop time of 6.20238 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4786713982 -13.4797547619 -13.4797547619 Force two-norm initial, final = 0.15348 1.05122e-09 Force max component initial, final = 0.148396 5.81415e-10 Final line search alpha, max atom move = 1 5.81415e-10 Iterations, force evaluations = 942 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.992 | 5.992 | 5.992 | 0.0 | 96.61 Neigh | 0.02838 | 0.02838 | 0.02838 | 0.0 | 0.46 Comm | 0.046886 | 0.046886 | 0.046886 | 0.0 | 0.76 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.02 Other | | 0.1339 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 794950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794950 -13.467849 -13.467849 18.366076 3.9953811 -2.0534041 53.156252 -13.467849 0 795000 -13.469196 -13.469196 0.53149335 0.065298217 0.83664878 0.69253306 -13.469196 0 795100 -13.469243 -13.469243 -0.18367517 -0.19922575 -0.12855614 -0.22324362 -13.469243 0 795200 -13.469244 -13.469244 0.065473528 0.055692264 0.078128641 0.062599678 -13.469244 0 795300 -13.469244 -13.469244 0.043184294 -0.0061849482 0.047051236 0.088686595 -13.469244 0 795400 -13.469244 -13.469244 0.0013797636 0.0065608514 -0.050173163 0.047751603 -13.469244 0 795500 -13.469244 -13.469244 -0.0032940418 -0.0020554409 -0.0046945654 -0.0031321189 -13.469244 0 795600 -13.469244 -13.469244 3.3689785e-05 4.4478231e-05 1.0972089e-05 4.5619035e-05 -13.469244 0 795634 -13.469244 -13.469244 -4.2791219e-05 -1.8246324e-05 -4.9982831e-05 -6.0144501e-05 -13.469244 0 Loop time of 4.44123 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4678489215 -13.4692440416 -13.4692440416 Force two-norm initial, final = 0.17661 2.61404e-07 Force max component initial, final = 0.172361 1.95003e-07 Final line search alpha, max atom move = 1 1.95003e-07 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2837 | 4.2837 | 4.2837 | 0.0 | 96.45 Neigh | 0.025048 | 0.025048 | 0.025048 | 0.0 | 0.56 Comm | 0.034299 | 0.034299 | 0.034299 | 0.0 | 0.77 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.02 Other | | 0.09722 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 795634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795634 -13.457274 -13.457274 18.700423 1.7868521 -0.88563559 55.200051 -13.457274 0 795700 -13.458715 -13.458715 -0.040190505 -0.44508345 0.85848354 -0.5339716 -13.458715 0 795800 -13.458726 -13.458726 0.30402055 0.44128581 0.26956216 0.20121368 -13.458726 0 795900 -13.458729 -13.458729 0.11525581 0.33738056 0.16104268 -0.15265581 -13.458729 0 796000 -13.458731 -13.458731 -0.044075505 -0.051570517 -0.14466857 0.064012567 -13.458731 0 796100 -13.458731 -13.458731 -0.0322724 -0.034068228 -0.013785846 -0.048963126 -13.458731 0 796200 -13.458731 -13.458731 -0.0043757584 -0.0017900124 -0.0083654835 -0.0029717793 -13.458731 0 796300 -13.458731 -13.458731 -0.00088394403 9.4507237e-05 -0.0017738487 -0.00097249059 -13.458731 0 796400 -13.458731 -13.458731 -8.12787e-05 -2.2012566e-05 -0.00025945914 3.7635604e-05 -13.458731 0 796477 -13.458731 -13.458731 -2.5930753e-06 1.3686049e-06 -2.6585956e-06 -6.4892353e-06 -13.458731 0 Loop time of 5.53134 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4572742312 -13.4587313998 -13.4587313998 Force two-norm initial, final = 0.182864 4.98343e-08 Force max component initial, final = 0.17909 2.10521e-08 Final line search alpha, max atom move = 0.5 1.05261e-08 Iterations, force evaluations = 843 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3353 | 5.3353 | 5.3353 | 0.0 | 96.46 Neigh | 0.030322 | 0.030322 | 0.030322 | 0.0 | 0.55 Comm | 0.042532 | 0.042532 | 0.042532 | 0.0 | 0.77 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.02 Other | | 0.122 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796477 -13.447531 -13.447531 17.51291 -0.20534545 -0.2698093 53.013884 -13.447531 0 796500 -13.448739 -13.448739 -0.007590029 -0.45599561 -0.39166374 0.82488926 -13.448739 0 796600 -13.448851 -13.448851 -0.51859035 0.73797464 -0.85598556 -1.4377601 -13.448851 0 796700 -13.448856 -13.448856 0.26898192 0.15074312 0.093484997 0.56271765 -13.448856 0 796800 -13.448858 -13.448858 0.20055696 0.27881848 0.17808695 0.14476545 -13.448858 0 796900 -13.448861 -13.448861 -0.35889558 -0.17279042 -0.55381319 -0.35008312 -13.448861 0 797000 -13.448861 -13.448861 -0.071901546 -0.15043054 -0.081550199 0.016276105 -13.448861 0 797100 -13.448861 -13.448861 0.0061175822 0.021152814 0.0047341348 -0.0075342024 -13.448861 0 797200 -13.448861 -13.448861 0.019617557 0.014220231 0.021600242 0.023032199 -13.448861 0 797300 -13.448861 -13.448861 0.0067859461 -0.0023787425 0.0037739184 0.018962662 -13.448861 0 797400 -13.448861 -13.448861 0.002043094 -0.0005222081 -0.00077499532 0.0074264853 -13.448861 0 797500 -13.448861 -13.448861 0.0018950061 -0.00018643194 -0.00045631926 0.0063277696 -13.448861 0 797600 -13.448861 -13.448861 0.0014713343 0.0020692867 0.00088239006 0.0014623262 -13.448861 0 797700 -13.448861 -13.448861 0.0048342157 -0.0021368252 0.0010955949 0.015543877 -13.448861 0 797800 -13.448861 -13.448861 0.0023624104 -0.00054839014 0.00046107076 0.0071745506 -13.448861 0 797900 -13.448861 -13.448861 -0.00035637588 -0.00044604494 -0.00031371401 -0.00030936867 -13.448861 0 798000 -13.448861 -13.448861 0.00071824505 0.00025422719 0.00047587865 0.0014246293 -13.448861 0 798016 -13.448861 -13.448861 -0.00039429979 -7.6183059e-05 0.00071477652 -0.0018214928 -13.448861 0 Loop time of 9.89319 on 1 procs for 1539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4475308897 -13.4488612154 -13.4488612154 Force two-norm initial, final = 0.175532 8.24822e-06 Force max component initial, final = 0.172101 5.91288e-06 Final line search alpha, max atom move = 1 5.91288e-06 Iterations, force evaluations = 1539 3074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5572 | 9.5572 | 9.5572 | 0.0 | 96.60 Neigh | 0.040877 | 0.040877 | 0.040877 | 0.0 | 0.41 Comm | 0.075426 | 0.075426 | 0.075426 | 0.0 | 0.76 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 0.02 Other | | 0.2177 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798016 -13.438876 -13.438876 15.926666 -1.1906845 0.14408311 48.8266 -13.438876 0 798100 -13.439982 -13.439982 -1.2198937 -2.1664285 -0.8830456 -0.61020716 -13.439982 0 798200 -13.439996 -13.439996 0.0039245016 -0.087499949 0.10137989 -0.0021064359 -13.439996 0 798300 -13.439996 -13.439996 0.023435647 0.028998293 0.00043818596 0.040870461 -13.439996 0 798400 -13.439997 -13.439997 -0.00060924532 0.0011145148 -0.0014089004 -0.0015333504 -13.439997 0 798500 -13.439997 -13.439997 -0.0023700586 -0.005763318 0.0012688477 -0.0026157056 -13.439997 0 798600 -13.439997 -13.439997 -4.9300474e-05 -0.00033827899 0.0003862241 -0.00019584654 -13.439997 0 798612 -13.439997 -13.439997 1.2955124e-05 -0.00019854738 0.00021283852 2.4574237e-05 -13.439997 0 Loop time of 3.84602 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 = -13.4388762923 -13.4399965224 -13.4399965224 Force two-norm initial, final = 0.161699 9.69284e-07 Force max component initial, final = 0.158601 6.91698e-07 Final line search alpha, max atom move = 1 6.91698e-07 Iterations, force evaluations = 596 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6917 | 3.6917 | 3.6917 | 0.0 | 95.99 Neigh | 0.038351 | 0.038351 | 0.038351 | 0.0 | 1.00 Comm | 0.031036 | 0.031036 | 0.031036 | 0.0 | 0.81 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.02 Other | | 0.08412 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 798612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798612 -13.438623 -13.438623 2.2201112 0.52877404 -0.79014577 6.9217054 -13.438623 0 798700 -13.438648 -13.438648 -0.017469574 -0.014475236 -0.023663028 -0.014270456 -13.438648 0 798800 -13.438649 -13.438649 -0.0014657649 -0.0031006282 0.0016179486 -0.0029146152 -13.438649 0 798900 -13.438649 -13.438649 -0.00013845751 3.5523348e-05 5.9142262e-05 -0.00051003814 -13.438649 0 798967 -13.438649 -13.438649 -3.0257059e-07 9.6163436e-06 -1.1765286e-05 1.2412308e-06 -13.438649 0 Loop time of 2.31476 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4386232705 -13.438648519 -13.438648519 Force two-norm initial, final = 0.0231258 3.75506e-07 Force max component initial, final = 0.022496 7.17703e-08 Final line search alpha, max atom move = 0.5 3.58851e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2386 | 2.2386 | 2.2386 | 0.0 | 96.71 Neigh | 0.0072668 | 0.0072668 | 0.0072668 | 0.0 | 0.31 Comm | 0.01747 | 0.01747 | 0.01747 | 0.0 | 0.75 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.02 Other | | 0.05093 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 798967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798967 -13.430048 -13.430048 13.915183 -1.7841264 0.13941082 43.390265 -13.430048 0 799000 -13.430867 -13.430867 -1.2892772 -6.3940156 -1.0139437 3.5401279 -13.430867 0 799100 -13.430931 -13.430931 0.29269638 -0.019806682 0.85293831 0.044957508 -13.430931 0 799200 -13.430932 -13.430932 0.14095466 0.13175088 0.099257368 0.19185574 -13.430932 0 799300 -13.430932 -13.430932 0.01982281 0.0048187395 0.02118292 0.033466771 -13.430932 0 799400 -13.430932 -13.430932 -0.0057413488 -0.029936559 -0.003976184 0.016688696 -13.430932 0 799500 -13.430932 -13.430932 -0.00065122442 -0.0014523412 0.0012981746 -0.0017995067 -13.430932 0 799600 -13.430932 -13.430932 -0.0003493196 -0.00027234948 0.00040296792 -0.0011785772 -13.430932 0 799673 -13.430932 -13.430932 2.9789709e-07 -1.0221644e-05 -9.5777783e-06 2.0693113e-05 -13.430932 0 Loop time of 4.6576 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.430048043 -13.4309319934 -13.4309319934 Force two-norm initial, final = 0.143782 3.70878e-07 Force max component initial, final = 0.141034 9.12053e-08 Final line search alpha, max atom move = 0.5 4.56026e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.482 | 4.482 | 4.482 | 0.0 | 96.23 Neigh | 0.036004 | 0.036004 | 0.036004 | 0.0 | 0.77 Comm | 0.036537 | 0.036537 | 0.036537 | 0.0 | 0.78 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.02 Other | | 0.1021 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 799673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799673 -13.423738 -13.423738 11.751936 -2.1001542 0.16366777 37.192296 -13.423738 0 799700 -13.424334 -13.424334 -0.12720693 -1.3561836 -2.3714395 3.3460023 -13.424334 0 799800 -13.424391 -13.424391 0.050745046 0.012731022 0.053955039 0.085549077 -13.424391 0 799900 -13.424391 -13.424391 -0.0043873884 -0.0075931373 0.0039785143 -0.0095475423 -13.424391 0 800000 -13.424391 -13.424391 -0.00039215024 -0.00055339832 -0.001172261 0.00054920864 -13.424391 0 800100 -13.424391 -13.424391 -0.0025953744 -0.0047319504 3.0783632e-05 -0.0030849564 -13.424391 0 800133 -13.424391 -13.424391 8.9683754e-05 -0.00028000335 0.00055411425 -5.0596392e-06 -13.424391 0 Loop time of 2.96382 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4237376468 -13.4243914664 -13.4243914664 Force two-norm initial, final = 0.123339 2.07816e-06 Force max component initial, final = 0.12095 1.80271e-06 Final line search alpha, max atom move = 1 1.80271e-06 Iterations, force evaluations = 460 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8388 | 2.8388 | 2.8388 | 0.0 | 95.78 Neigh | 0.035703 | 0.035703 | 0.035703 | 0.0 | 1.20 Comm | 0.024114 | 0.024114 | 0.024114 | 0.0 | 0.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.02 Other | | 0.06461 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 800133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800133 -13.418534 -13.418534 9.7779664 -2.0261778 0.35770387 31.002373 -13.418534 0 800200 -13.418978 -13.418978 -0.21669513 -0.16458751 -0.13458927 -0.35090862 -13.418978 0 800300 -13.418991 -13.418991 -0.45398018 -0.25725751 -0.54529573 -0.55938728 -13.418991 0 800400 -13.418992 -13.418992 0.023151335 0.044683386 0.10923382 -0.084463204 -13.418992 0 800500 -13.418993 -13.418993 0.036847341 0.056375717 0.012437003 0.041729301 -13.418993 0 800600 -13.418993 -13.418993 0.011637343 0.03913613 -0.030338291 0.02611419 -13.418993 0 800700 -13.418993 -13.418993 0.005822624 0.011425059 -0.0068282072 0.01287102 -13.418993 0 800800 -13.418993 -13.418993 3.01616e-05 -7.7258971e-06 -3.6085933e-05 0.00013429663 -13.418993 0 800861 -13.418993 -13.418993 2.1677106e-05 -1.8790582e-05 5.4468737e-05 2.9353164e-05 -13.418993 0 Loop time of 4.73579 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4185343237 -13.4189933267 -13.4189933267 Force two-norm initial, final = 0.10287 2.72597e-07 Force max component initial, final = 0.100865 1.77273e-07 Final line search alpha, max atom move = 0.5 8.86366e-08 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5744 | 4.5744 | 4.5744 | 0.0 | 96.59 Neigh | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.47 Comm | 0.035958 | 0.035958 | 0.035958 | 0.0 | 0.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.02 Other | | 0.1023 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 800861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800861 -13.414384 -13.414384 7.6482706 -2.0225441 0.22240043 24.744956 -13.414384 0 800900 -13.414663 -13.414663 -0.54083264 -0.32731683 -0.34529543 -0.94988565 -13.414663 0 801000 -13.414678 -13.414678 0.26822043 0.26504293 -0.03719403 0.57681238 -13.414678 0 801100 -13.414679 -13.414679 0.12491656 0.20894276 0.019950743 0.14585617 -13.414679 0 801200 -13.41468 -13.41468 0.064767666 0.077724003 -0.12997697 0.24655597 -13.41468 0 801300 -13.414681 -13.414681 0.004960939 -0.0072988266 0.00023274724 0.021948896 -13.414681 0 801400 -13.414681 -13.414681 0.01649159 0.0095772161 0.034754731 0.0051428236 -13.414681 0 801500 -13.414681 -13.414681 2.2460336e-05 -0.00019330301 0.00013456193 0.00012612209 -13.414681 0 801577 -13.414681 -13.414681 2.414232e-06 6.2900237e-06 1.2321283e-05 -1.1368611e-05 -13.414681 0 Loop time of 4.66381 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4143840555 -13.4146806937 -13.4146806937 Force two-norm initial, final = 0.0822145 5.12685e-07 Force max component initial, final = 0.0805381 1.04e-07 Final line search alpha, max atom move = 0.5 5.20001e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.503 | 4.503 | 4.503 | 0.0 | 96.55 Neigh | 0.023674 | 0.023674 | 0.023674 | 0.0 | 0.51 Comm | 0.03529 | 0.03529 | 0.03529 | 0.0 | 0.76 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.00 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.02 Other | | 0.1009 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 801577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801577 -13.411224 -13.411224 5.8018273 -1.6016512 0.19027386 18.816859 -13.411224 0 801600 -13.411378 -13.411378 -1.246199 -0.96657475 -2.1485937 -0.62342848 -13.411378 0 801700 -13.411398 -13.411398 -0.024069501 -0.10819749 -0.075645715 0.11163471 -13.411398 0 801800 -13.411398 -13.411398 0.020857407 0.013249003 0.013443226 0.035879992 -13.411398 0 801900 -13.411398 -13.411398 0.00014411204 0.00033479093 0.00027996799 -0.00018242281 -13.411398 0 802000 -13.411398 -13.411398 3.5053169e-06 -1.1986501e-05 1.8228786e-06 2.0679573e-05 -13.411398 0 802100 -13.411398 -13.411398 -2.9045737e-06 -4.9820757e-06 -5.0076933e-06 1.2760478e-06 -13.411398 0 802200 -13.411398 -13.411398 -1.053777e-08 -1.1082944e-08 1.0881466e-08 -3.141183e-08 -13.411398 0 802284 -13.411398 -13.411398 4.1114144e-09 1.8423936e-09 5.7479792e-09 4.7438703e-09 -13.411398 0 Loop time of 4.61206 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4112238105 -13.4113979477 -13.4113979477 Force two-norm initial, final = 0.0625404 2.68607e-11 Force max component initial, final = 0.0612629 1.87181e-11 Final line search alpha, max atom move = 0.5 9.35903e-12 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4608 | 4.4608 | 4.4608 | 0.0 | 96.72 Neigh | 0.013623 | 0.013623 | 0.013623 | 0.0 | 0.30 Comm | 0.03506 | 0.03506 | 0.03506 | 0.0 | 0.76 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.02 Other | | 0.1017 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 802284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802284 -13.409016 -13.409016 3.9449581 -1.2143873 0.0015213076 13.04774 -13.409016 0 802300 -13.409087 -13.409087 0.92611298 0.069022153 2.5950983 0.11421851 -13.409087 0 802400 -13.409101 -13.409101 -0.025740181 -0.0024128914 -0.015117258 -0.059690392 -13.409101 0 802500 -13.409101 -13.409101 0.028642542 0.011043007 0.054495117 0.020389502 -13.409101 0 802600 -13.409101 -13.409101 0.019517058 0.010663636 0.024859091 0.023028446 -13.409101 0 802700 -13.409101 -13.409101 -0.012045372 -0.002022085 -0.018715369 -0.015398663 -13.409101 0 802800 -13.409101 -13.409101 -0.0010920195 -0.00092853103 -0.0010613589 -0.0012861686 -13.409101 0 802900 -13.409101 -13.409101 -9.4715885e-06 -1.4212146e-05 -3.4270945e-06 -1.0775525e-05 -13.409101 0 803000 -13.409101 -13.409101 5.6635504e-07 5.3048397e-07 1.7996775e-07 9.886134e-07 -13.409101 0 803069 -13.409101 -13.409101 -8.242925e-09 -7.7353138e-09 -9.6565183e-09 -7.3369429e-09 -13.409101 0 Loop time of 5.06627 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 = -13.4090157278 -13.4091010685 -13.4091010685 Force two-norm initial, final = 0.0434006 4.81402e-11 Force max component initial, final = 0.0424905 3.14517e-11 Final line search alpha, max atom move = 1 3.14517e-11 Iterations, force evaluations = 785 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8967 | 4.8967 | 4.8967 | 0.0 | 96.65 Neigh | 0.018223 | 0.018223 | 0.018223 | 0.0 | 0.36 Comm | 0.038592 | 0.038592 | 0.038592 | 0.0 | 0.76 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.02 Other | | 0.1117 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 803069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803069 -13.407732 -13.407732 2.3096011 -0.71416169 0.12172355 7.5212414 -13.407732 0 803100 -13.407759 -13.407759 0.82533637 0.46341767 0.66145091 1.3511405 -13.407759 0 803200 -13.407761 -13.407761 0.0076185472 0.0077196808 0.005049737 0.010086224 -13.407761 0 803300 -13.407761 -13.407761 0.00021403068 -0.0016535808 0.00047046539 0.0018252074 -13.407761 0 803334 -13.407761 -13.407761 -2.9302938e-06 3.3435e-05 -3.9406939e-05 -2.8189427e-06 -13.407761 0 Loop time of 1.71813 on 1 procs for 265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4077316585 -13.4077608833 -13.4077608833 Force two-norm initial, final = 0.025033 4.29881e-07 Force max component initial, final = 0.0244974 1.28364e-07 Final line search alpha, max atom move = 0.5 6.41818e-08 Iterations, force evaluations = 265 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6604 | 1.6604 | 1.6604 | 0.0 | 96.64 Neigh | 0.0062501 | 0.0062501 | 0.0062501 | 0.0 | 0.36 Comm | 0.01314 | 0.01314 | 0.01314 | 0.0 | 0.76 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Other | | 0.03792 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 803334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803334 -13.407356 -13.407356 0.77450506 -0.097433713 0.053701786 2.3672471 -13.407356 0 803400 -13.407358 -13.407358 0.035976141 0.032418946 0.075758109 -0.00024863245 -13.407358 0 803500 -13.407358 -13.407358 0.002522584 0.0065239977 0.0012568212 -0.0002130668 -13.407358 0 803600 -13.407358 -13.407358 0.0020504821 0.0020414154 0.0030319414 0.0010780893 -13.407358 0 803689 -13.407358 -13.407358 -6.1538449e-08 -3.7679444e-07 1.0008275e-06 -8.0864842e-07 -13.407358 0 Loop time of 2.31954 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4073556805 -13.4073584901 -13.4073584901 Force two-norm initial, final = 0.00784335 1.49125e-07 Force max component initial, final = 0.00771112 2.62663e-08 Final line search alpha, max atom move = 0.5 1.31331e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2461 | 2.2461 | 2.2461 | 0.0 | 96.83 Neigh | 0.0046904 | 0.0046904 | 0.0046904 | 0.0 | 0.20 Comm | 0.017544 | 0.017544 | 0.017544 | 0.0 | 0.76 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.02 Other | | 0.05076 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803689 -13.407874 -13.407874 -0.95053663 0.18435251 -0.11220042 -2.923762 -13.407874 0 803700 -13.407877 -13.407877 -0.021967024 0.027712356 -0.058210047 -0.035403382 -13.407877 0 803800 -13.407878 -13.407878 -0.13307489 -0.1578888 -0.18805385 -0.053282011 -13.407878 0 803900 -13.407878 -13.407878 0.0069513001 0.012567147 0.00507417 0.003212583 -13.407878 0 804000 -13.407878 -13.407878 -0.0019732369 -0.0029622686 -0.002526095 -0.00043134694 -13.407878 0 804100 -13.407878 -13.407878 -0.0010267453 -0.00091397994 -0.0010113332 -0.0011549228 -13.407878 0 804200 -13.407878 -13.407878 -0.0018275436 -0.0017409173 -0.0027184616 -0.0010232518 -13.407878 0 804300 -13.407878 -13.407878 -0.00011869158 -0.00018120451 -0.00022330253 4.8432288e-05 -13.407878 0 804395 -13.407878 -13.407878 1.0570475e-07 2.2515141e-06 -2.1183976e-06 1.8399779e-07 -13.407878 0 Loop time of 4.58354 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4078737455 -13.4078781167 -13.4078781167 Force two-norm initial, final = 0.00970284 6.76385e-08 Force max component initial, final = 0.00952425 1.38581e-08 Final line search alpha, max atom move = 0.5 6.92904e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4459 | 4.4459 | 4.4459 | 0.0 | 97.00 Neigh | 0.0017889 | 0.0017889 | 0.0017889 | 0.0 | 0.04 Comm | 0.034068 | 0.034068 | 0.034068 | 0.0 | 0.74 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.02 Other | | 0.1009 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 804395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804395 -13.409289 -13.409289 -2.4304806 0.73683503 -0.12976949 -7.8985073 -13.409289 0 804400 -13.409311 -13.409311 1.3544099 1.0244693 4.5658165 -1.5270562 -13.409311 0 804500 -13.409321 -13.409321 -0.20696414 -0.45367875 -0.34652582 0.17931215 -13.409321 0 804600 -13.409322 -13.409322 0.12631252 0.090164967 -0.048714001 0.3374866 -13.409322 0 804700 -13.409323 -13.409323 0.088786795 0.11196873 0.069573204 0.084818447 -13.409323 0 804800 -13.409323 -13.409323 -0.001460222 0.0023609307 0.0062859192 -0.013027516 -13.409323 0 804900 -13.409323 -13.409323 -0.0001893015 -0.0035058681 -0.0024711781 0.0054091416 -13.409323 0 804996 -13.409323 -13.409323 -0.00058558728 -0.00082424514 -0.0012098572 0.00027734052 -13.409323 0 Loop time of 3.96554 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 = -13.4092894709 -13.4093228125 -13.4093228125 Force two-norm initial, final = 0.0262735 5.15366e-06 Force max component initial, final = 0.0257286 3.9406e-06 Final line search alpha, max atom move = 1 3.9406e-06 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8424 | 3.8424 | 3.8424 | 0.0 | 96.90 Neigh | 0.0055201 | 0.0055201 | 0.0055201 | 0.0 | 0.14 Comm | 0.029393 | 0.029393 | 0.029393 | 0.0 | 0.74 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.02 Other | | 0.08734 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804996 -13.411631 -13.411631 -3.8280757 1.1837646 -0.027452809 -12.640539 -13.411631 0 805000 -13.41167 -13.41167 2.5791645 6.5896086 12.365148 -11.217263 -13.41167 0 805100 -13.41172 -13.41172 0.0029614696 -0.03751777 0.02028405 0.026118129 -13.41172 0 805200 -13.41172 -13.41172 0.024583928 0.0098253178 0.031502095 0.032424371 -13.41172 0 805300 -13.41172 -13.41172 0.010104982 0.011757904 0.017004071 0.0015529704 -13.41172 0 805400 -13.41172 -13.41172 -0.01033176 0.0077602619 -0.0035535265 -0.035202014 -13.41172 0 805500 -13.41172 -13.41172 0.0015695461 0.0059775872 -0.0043222576 0.0030533085 -13.41172 0 805600 -13.41172 -13.41172 0.00075513182 -0.00031010674 -0.00043980718 0.0030153094 -13.41172 0 805700 -13.41172 -13.41172 1.489796e-05 -0.00077540277 0.00056254913 0.00025754751 -13.41172 0 805800 -13.41172 -13.41172 -9.5889016e-07 -1.3019605e-06 -1.1849176e-06 -3.8979238e-07 -13.41172 0 805900 -13.41172 -13.41172 1.7590989e-09 1.6868643e-09 1.2039892e-09 2.3864431e-09 -13.41172 0 805946 -13.41172 -13.41172 4.144553e-10 4.490096e-10 1.855899e-10 6.0876639e-10 -13.41172 0 Loop time of 6.14669 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4116314432 -13.411720299 -13.411720299 Force two-norm initial, final = 0.0420619 2.54436e-12 Force max component initial, final = 0.0411707 1.98277e-12 Final line search alpha, max atom move = 1 1.98277e-12 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9538 | 5.9538 | 5.9538 | 0.0 | 96.86 Neigh | 0.011455 | 0.011455 | 0.011455 | 0.0 | 0.19 Comm | 0.04576 | 0.04576 | 0.04576 | 0.0 | 0.74 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.02 Other | | 0.1344 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 805946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805946 -13.414934 -13.414934 -5.5343892 1.3058099 -0.1917365 -17.717241 -13.414934 0 806000 -13.415098 -13.415098 -0.57891739 0.0022912464 -1.4578663 -0.2811771 -13.415098 0 806100 -13.415102 -13.415102 -0.21786801 -0.085597464 -0.16267396 -0.4053326 -13.415102 0 806200 -13.415104 -13.415104 -0.11396844 -0.22597321 -0.1851034 0.069171303 -13.415104 0 806300 -13.415107 -13.415107 -0.34962435 -0.37132496 -0.28398815 -0.39355994 -13.415107 0 806400 -13.415108 -13.415108 0.00080643762 0.00094861142 0.0069570942 -0.0054863927 -13.415108 0 806500 -13.415108 -13.415108 -0.0006280492 -0.00045189331 -0.0055072861 0.0040750319 -13.415108 0 806600 -13.415108 -13.415108 0.0037152255 0.0033386462 0.011610363 -0.003803333 -13.415108 0 806700 -13.415108 -13.415108 -0.00030668919 0.00028674749 -0.00059079651 -0.00061601853 -13.415108 0 806800 -13.415108 -13.415108 -3.9387479e-05 -7.1733955e-05 -1.8584098e-05 -2.7844384e-05 -13.415108 0 806900 -13.415108 -13.415108 -7.1645317e-05 -0.000119883 -9.9684684e-06 -8.5084479e-05 -13.415108 0 807000 -13.415108 -13.415108 -1.9729992e-07 -5.5929766e-07 1.1616635e-07 -1.4876845e-07 -13.415108 0 807003 -13.415108 -13.415108 -2.3722918e-10 -5.8781934e-09 -9.2779467e-09 1.4444453e-08 -13.415108 0 Loop time of 6.90755 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4149337772 -13.4151084569 -13.4151084569 Force two-norm initial, final = 0.0588344 1.215e-09 Force max component initial, final = 0.0576955 2.58484e-10 Final line search alpha, max atom move = 0.5 1.29242e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.683 | 6.683 | 6.683 | 0.0 | 96.75 Neigh | 0.021265 | 0.021265 | 0.021265 | 0.0 | 0.31 Comm | 0.051463 | 0.051463 | 0.051463 | 0.0 | 0.75 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.02 Other | | 0.1504 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 807003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807003 -13.419244 -13.419244 -7.1072713 1.5611462 -0.32105176 -22.561908 -13.419244 0 807100 -13.41953 -13.41953 -0.18302636 -0.0738667 -0.30936879 -0.16584359 -13.41953 0 807200 -13.419533 -13.419533 -0.036001093 -0.070122139 -0.013874266 -0.024006876 -13.419533 0 807300 -13.419533 -13.419533 -0.0030875681 -0.00096206525 0.0066741148 -0.014974754 -13.419533 0 807400 -13.419533 -13.419533 0.00043658015 0.0010131017 -0.00017232017 0.00046895889 -13.419533 0 807444 -13.419533 -13.419533 0.00038195385 0.00057976536 0.00086888903 -0.00030279283 -13.419533 0 Loop time of 2.87704 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4192437334 -13.4195325271 -13.4195325271 Force two-norm initial, final = 0.0748946 3.97258e-06 Force max component initial, final = 0.0734534 2.82797e-06 Final line search alpha, max atom move = 1 2.82797e-06 Iterations, force evaluations = 441 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7615 | 2.7615 | 2.7615 | 0.0 | 95.98 Neigh | 0.028724 | 0.028724 | 0.028724 | 0.0 | 1.00 Comm | 0.023264 | 0.023264 | 0.023264 | 0.0 | 0.81 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.02 Other | | 0.06296 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807444 -13.424615 -13.424615 -8.5838984 1.6948667 -0.21183859 -27.234723 -13.424615 0 807500 -13.425034 -13.425034 0.13290314 -0.62706495 -0.16505118 1.1908256 -13.425034 0 807600 -13.425045 -13.425045 0.053065403 0.10032026 0.008306656 0.050569297 -13.425045 0 807700 -13.425046 -13.425046 0.18547383 0.012976682 0.31026953 0.23317528 -13.425046 0 807800 -13.425046 -13.425046 -0.031628893 0.086127629 0.34039792 -0.52141223 -13.425046 0 807900 -13.425047 -13.425047 0.00088689102 0.00031097554 0.00025060034 0.0020990972 -13.425047 0 808000 -13.425047 -13.425047 1.5570279e-05 1.9872448e-05 3.0973934e-05 -4.1355455e-06 -13.425047 0 808100 -13.425047 -13.425047 4.0767135e-06 2.2373659e-06 2.9151145e-06 7.0776602e-06 -13.425047 0 808150 -13.425047 -13.425047 3.468855e-09 -1.284277e-08 -4.5095844e-09 2.7758919e-08 -13.425047 0 Loop time of 4.55733 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4246153463 -13.4250465778 -13.4250465778 Force two-norm initial, final = 0.0903598 1.41747e-09 Force max component initial, final = 0.0886378 3.30482e-10 Final line search alpha, max atom move = 0.5 1.65241e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3927 | 4.3927 | 4.3927 | 0.0 | 96.39 Neigh | 0.028113 | 0.028113 | 0.028113 | 0.0 | 0.62 Comm | 0.035406 | 0.035406 | 0.035406 | 0.0 | 0.78 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.02 Other | | 0.1002 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808150 -13.431107 -13.431107 -10.027949 1.7629053 -0.083032034 -31.763722 -13.431107 0 808200 -13.43167 -13.43167 -0.2107083 -0.2428992 -1.25926 0.87003427 -13.43167 0 808300 -13.431707 -13.431707 -0.44774624 -0.45253447 -0.22298956 -0.66771467 -13.431707 0 808400 -13.431708 -13.431708 0.01574776 -0.0066824925 0.009478083 0.04444769 -13.431708 0 808500 -13.431708 -13.431708 -0.00011980581 0.0021454644 0.001851452 -0.0043563338 -13.431708 0 808600 -13.431708 -13.431708 7.2010741e-05 0.0019317696 -0.0004823872 -0.0012333502 -13.431708 0 808700 -13.431708 -13.431708 -0.00015380396 -0.00055067721 -0.00069820286 0.00078746819 -13.431708 0 808800 -13.431708 -13.431708 6.708179e-05 -2.1385316e-05 0.00032434394 -0.00010171325 -13.431708 0 808855 -13.431708 -13.431708 2.5393805e-06 2.1646735e-05 -3.9475303e-05 2.5446709e-05 -13.431708 0 Loop time of 4.40571 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4311067913 -13.4317075884 -13.4317075884 Force two-norm initial, final = 0.105341 1.97627e-07 Force max component initial, final = 0.103337 1.28374e-07 Final line search alpha, max atom move = 0.5 6.41869e-08 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2386 | 4.2386 | 4.2386 | 0.0 | 96.21 Neigh | 0.034711 | 0.034711 | 0.034711 | 0.0 | 0.79 Comm | 0.035011 | 0.035011 | 0.035011 | 0.0 | 0.79 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.02 Other | | 0.0965 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 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 : 808855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808855 -13.438753 -13.438753 -11.717224 1.3181248 -0.28012685 -36.189671 -13.438753 0 808900 -13.4395 -13.4395 5.5719422 4.8477356 3.9291088 7.9389821 -13.4395 0 809000 -13.439548 -13.439548 0.088264091 0.12213398 0.19660496 -0.053946672 -13.439548 0 809100 -13.439549 -13.439549 -0.00048177634 0.0046218687 -0.11632305 0.11025586 -13.439549 0 809200 -13.439549 -13.439549 0.0032038591 0.024143292 0.017879966 -0.032411681 -13.439549 0 809300 -13.439549 -13.439549 -0.0060759316 -0.008015819 0.0046172759 -0.014829252 -13.439549 0 809400 -13.439549 -13.439549 0.0034828617 0.0036616704 0.0024663317 0.0043205831 -13.439549 0 809500 -13.439549 -13.439549 -1.0644959e-05 4.9423823e-06 -0.00012544018 8.8562918e-05 -13.439549 0 809561 -13.439549 -13.439549 1.1177133e-08 -1.3493757e-07 4.5774346e-08 1.2269462e-07 -13.439549 0 Loop time of 4.53869 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4387525295 -13.4395491582 -13.4395491582 Force two-norm initial, final = 0.119906 2.46904e-08 Force max component initial, final = 0.117683 6.21327e-09 Final line search alpha, max atom move = 0.5 3.10663e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3571 | 4.3571 | 4.3571 | 0.0 | 96.00 Neigh | 0.044601 | 0.044601 | 0.044601 | 0.0 | 0.98 Comm | 0.036413 | 0.036413 | 0.036413 | 0.0 | 0.80 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.02 Other | | 0.09965 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 809561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809561 -13.447552 -13.447552 -13.066699 0.74901839 0.046012032 -39.995128 -13.447552 0 809600 -13.448457 -13.448457 -0.76666939 -0.14230916 -1.4211875 -0.73651153 -13.448457 0 809700 -13.448547 -13.448547 -0.033787874 -0.039295114 -0.1429756 0.080907094 -13.448547 0 809800 -13.448549 -13.448549 -0.091056109 0.056139715 -0.046938202 -0.28236984 -13.448549 0 809900 -13.44855 -13.44855 0.059184971 0.091152715 0.010691815 0.075710382 -13.44855 0 810000 -13.44855 -13.44855 0.013428093 0.012810634 0.02408574 0.0033879059 -13.44855 0 810100 -13.44855 -13.44855 0.0017349029 0.012285462 -0.0048081412 -0.0022726117 -13.44855 0 810200 -13.44855 -13.44855 -0.0037054944 0.001286547 -0.017004786 0.0046017561 -13.44855 0 810300 -13.44855 -13.44855 0.0060030318 0.012878983 0.0033003426 0.0018297698 -13.44855 0 810400 -13.44855 -13.44855 -1.1872905e-05 -8.3347219e-05 6.3501144e-05 -1.5772639e-05 -13.44855 0 810500 -13.44855 -13.44855 3.0533979e-07 1.1817582e-06 -1.2040605e-06 9.3832166e-07 -13.44855 0 810600 -13.44855 -13.44855 -1.071063e-07 -2.981454e-07 7.2565248e-07 -7.4882599e-07 -13.44855 0 810618 -13.44855 -13.44855 8.6691812e-10 -7.3162542e-12 7.2882847e-10 1.8792421e-09 -13.44855 0 Loop time of 6.87428 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4475516761 -13.4485501136 -13.4485501136 Force two-norm initial, final = 0.132447 4.53718e-10 Force max component initial, final = 0.12999 1.08694e-10 Final line search alpha, max atom move = 0.5 5.43469e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.616 | 6.616 | 6.616 | 0.0 | 96.24 Neigh | 0.051958 | 0.051958 | 0.051958 | 0.0 | 0.76 Comm | 0.054137 | 0.054137 | 0.054137 | 0.0 | 0.79 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.02 Other | | 0.1508 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 810618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810618 -13.457413 -13.457413 -14.41197 -0.32374278 0.31834241 -43.230508 -13.457413 0 810700 -13.458562 -13.458562 1.9594742 0.29435855 0.61845827 4.9656057 -13.458562 0 810800 -13.458598 -13.458598 -0.3263596 -0.42349448 -0.28987679 -0.26570754 -13.458598 0 810900 -13.458598 -13.458598 0.055751662 0.043624419 0.10037169 0.023258879 -13.458598 0 811000 -13.458598 -13.458598 0.012916955 -0.0043814699 0.013839892 0.029292444 -13.458598 0 811100 -13.458598 -13.458598 -0.0032650225 -0.0089734238 -0.00096236982 0.00014072608 -13.458598 0 811200 -13.458598 -13.458598 2.6667442e-05 -0.00012397599 -2.2726339e-05 0.00022670466 -13.458598 0 811213 -13.458598 -13.458598 0.0001394711 -0.0007229476 8.8731492e-05 0.0010526294 -13.458598 0 Loop time of 3.83877 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4574127118 -13.4585984953 -13.4585984953 Force two-norm initial, final = 0.143115 4.16357e-06 Force max component initial, final = 0.140426 3.41942e-06 Final line search alpha, max atom move = 1 3.41942e-06 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6699 | 3.6699 | 3.6699 | 0.0 | 95.60 Neigh | 0.052874 | 0.052874 | 0.052874 | 0.0 | 1.38 Comm | 0.031624 | 0.031624 | 0.031624 | 0.0 | 0.82 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.02 Other | | 0.08363 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 811213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811213 -13.468063 -13.468063 -14.967021 -1.5248193 1.1063363 -44.482579 -13.468063 0 811300 -13.469339 -13.469339 0.25482438 0.1878413 0.14626453 0.43036731 -13.469339 0 811400 -13.469358 -13.469358 -0.061744923 -0.017369024 -0.099072694 -0.06879305 -13.469358 0 811500 -13.469358 -13.469358 -0.061050104 -0.042511325 -0.036063674 -0.10457531 -13.469358 0 811600 -13.469359 -13.469359 0.0017263313 -0.021821288 -0.026827063 0.053827345 -13.469359 0 811700 -13.469359 -13.469359 4.7277335e-05 8.8884049e-05 9.3256648e-05 -4.0308691e-05 -13.469359 0 811800 -13.469359 -13.469359 -3.2135992e-05 -3.7904136e-05 -3.9396189e-05 -1.9107649e-05 -13.469359 0 811900 -13.469359 -13.469359 3.574465e-08 6.7514718e-09 5.4035283e-10 9.9942125e-08 -13.469359 0 812000 -13.469359 -13.469359 -7.2936609e-09 -8.0461248e-09 -1.3803299e-08 -3.1559141e-11 -13.469359 0 812003 -13.469359 -13.469359 -2.5840712e-10 -1.6196395e-10 4.8383976e-10 -1.0970972e-09 -13.469359 0 Loop time of 5.17223 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4680629519 -13.4693587543 -13.4693587543 Force two-norm initial, final = 0.147413 8.31743e-12 Force max component initial, final = 0.144405 3.5618e-12 Final line search alpha, max atom move = 0.5 1.7809e-12 Iterations, force evaluations = 790 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9787 | 4.9787 | 4.9787 | 0.0 | 96.26 Neigh | 0.04092 | 0.04092 | 0.04092 | 0.0 | 0.79 Comm | 0.039804 | 0.039804 | 0.039804 | 0.0 | 0.77 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.02 Other | | 0.1118 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 812003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812003 -13.478941 -13.478941 -15.133559 -3.4298207 1.8371951 -43.808053 -13.478941 0 812100 -13.480205 -13.480205 0.77747995 0.061177088 1.9005882 0.37067452 -13.480205 0 812200 -13.480218 -13.480218 0.21120098 0.064224229 0.17118363 0.39819507 -13.480218 0 812300 -13.480218 -13.480218 -0.078931317 0.015451547 -0.17665669 -0.075588809 -13.480218 0 812400 -13.480218 -13.480218 0.0054694269 -0.0085854734 7.6058837e-05 0.024917695 -13.480218 0 812500 -13.480218 -13.480218 -0.0040120812 -0.0074723072 -0.0030892596 -0.0014746769 -13.480218 0 812600 -13.480218 -13.480218 -0.0035656984 -0.0018827851 0.0031876434 -0.012001953 -13.480218 0 812700 -13.480218 -13.480218 -0.0034318632 0.00073984958 -0.0096086929 -0.0014267463 -13.480218 0 812800 -13.480218 -13.480218 -0.011599962 -0.012199555 -0.0077174706 -0.014882859 -13.480218 0 812900 -13.480218 -13.480218 0.0045132148 0.012181547 0.0033393961 -0.0019812984 -13.480218 0 813000 -13.480218 -13.480218 -0.00010268472 -0.00021791762 -0.0013256881 0.0012355515 -13.480218 0 813070 -13.480218 -13.480218 4.459898e-07 -2.3864644e-06 -2.1053734e-05 2.4778168e-05 -13.480218 0 Loop time of 7.09384 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4789411873 -13.4802183037 -13.4802183037 Force two-norm initial, final = 0.14559 3.81115e-07 Force max component initial, final = 0.142129 9.4624e-08 Final line search alpha, max atom move = 0.5 4.7312e-08 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.839 | 6.839 | 6.839 | 0.0 | 96.41 Neigh | 0.045883 | 0.045883 | 0.045883 | 0.0 | 0.65 Comm | 0.053844 | 0.053844 | 0.053844 | 0.0 | 0.76 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.02 Other | | 0.1537 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 813070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813070 -13.489132 -13.489132 -13.749294 -5.4318376 3.4709083 -39.286952 -13.489132 0 813100 -13.490082 -13.490082 -0.57106203 -1.0270859 -0.3843874 -0.30171281 -13.490082 0 813200 -13.490164 -13.490164 0.71450709 3.2508631 0.49581434 -1.6031561 -13.490164 0 813300 -13.49017 -13.49017 0.043191863 0.11263033 0.035828847 -0.01888359 -13.49017 0 813400 -13.49017 -13.49017 0.0020439335 0.11888897 -0.051062373 -0.061694797 -13.49017 0 813500 -13.49017 -13.49017 -0.0012058688 -0.00059458945 -0.001946833 -0.0010761839 -13.49017 0 813600 -13.49017 -13.49017 -0.00040857957 -0.00061401707 0.00012367768 -0.00073539932 -13.49017 0 813700 -13.49017 -13.49017 -1.5597472e-06 -4.8392515e-06 4.6153294e-06 -4.4553195e-06 -13.49017 0 813776 -13.49017 -13.49017 -5.7091472e-09 -1.394821e-09 -7.3565432e-09 -8.3760772e-09 -13.49017 0 Loop time of 4.5592 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4891320235 -13.4901704714 -13.4901704714 Force two-norm initial, final = 0.131777 4.63858e-09 Force max component initial, final = 0.127385 9.9568e-10 Final line search alpha, max atom move = 0.5 4.9784e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3735 | 4.3735 | 4.3735 | 0.0 | 95.93 Neigh | 0.050599 | 0.050599 | 0.050599 | 0.0 | 1.11 Comm | 0.036505 | 0.036505 | 0.036505 | 0.0 | 0.80 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.02 Other | | 0.0977 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48309 ave 48309 max 48309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48309 Ave neighs/atom = 416.457 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 : 813776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813776 -13.497312 -13.497312 -11.265926 -7.8170086 5.1151683 -31.095937 -13.497312 0 813800 -13.497865 -13.497865 -8.0973657 -9.3401066 -8.8269182 -6.1250724 -13.497865 0 813900 -13.497926 -13.497926 -0.69675578 -0.95203939 -0.22837916 -0.90984878 -13.497926 0 814000 -13.497944 -13.497944 -0.096818599 -0.18720381 -0.19999894 0.096746959 -13.497944 0 814100 -13.497945 -13.497945 -0.066029204 -0.091973883 -0.037848127 -0.068265602 -13.497945 0 814200 -13.497946 -13.497946 -0.018601659 -0.012714073 -0.025663303 -0.0174276 -13.497946 0 814300 -13.497946 -13.497946 -0.00081238626 -0.00079178069 -0.00078366377 -0.00086171431 -13.497946 0 814400 -13.497946 -13.497946 -2.4212021e-05 -5.2896484e-05 -2.1093633e-05 1.3540532e-06 -13.497946 0 814455 -13.497946 -13.497946 8.2545707e-05 0.00010069446 3.264454e-05 0.00011429812 -13.497946 0 Loop time of 4.44255 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4973123093 -13.4979456091 -13.4979456091 Force two-norm initial, final = 0.107293 5.42814e-07 Force max component initial, final = 0.100776 3.70454e-07 Final line search alpha, max atom move = 1 3.70454e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2794 | 4.2794 | 4.2794 | 0.0 | 96.33 Neigh | 0.030951 | 0.030951 | 0.030951 | 0.0 | 0.70 Comm | 0.034354 | 0.034354 | 0.034354 | 0.0 | 0.77 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.0969 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 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 : 814455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814455 -13.50221 -13.50221 -6.5522296 -9.359611 7.5118247 -17.808902 -13.50221 0 814500 -13.502411 -13.502411 -0.1885585 0.31696976 -0.65099661 -0.23164866 -13.502411 0 814600 -13.502421 -13.502421 0.071267007 0.25283486 -0.02678273 -0.012251109 -13.502421 0 814700 -13.502421 -13.502421 -0.024436012 0.11051278 0.038757225 -0.22257804 -13.502421 0 814800 -13.502422 -13.502422 0.15092148 0.18926881 0.20438836 0.059107281 -13.502422 0 814900 -13.502422 -13.502422 0.00026875906 0.0024869378 3.3673811e-05 -0.0017143344 -13.502422 0 815000 -13.502422 -13.502422 0.0002963065 4.095377e-05 0.00016705819 0.00068090753 -13.502422 0 815100 -13.502422 -13.502422 7.019494e-05 8.7274057e-05 8.3892345e-05 3.9418419e-05 -13.502422 0 815161 -13.502422 -13.502422 1.5493119e-09 -7.5143447e-08 -9.2331707e-08 1.7212309e-07 -13.502422 0 Loop time of 4.61316 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5022095283 -13.5024219797 -13.5024219797 Force two-norm initial, final = 0.0706557 8.64192e-09 Force max component initial, final = 0.0576927 1.67686e-09 Final line search alpha, max atom move = 0.5 8.38429e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4618 | 4.4618 | 4.4618 | 0.0 | 96.72 Neigh | 0.014813 | 0.014813 | 0.014813 | 0.0 | 0.32 Comm | 0.034618 | 0.034618 | 0.034618 | 0.0 | 0.75 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.02 Other | | 0.1011 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 17 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 : 815161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815161 -13.503236 -13.503236 -1.5135046 -10.624166 9.6822905 -3.5986381 -13.503236 0 815200 -13.50325 -13.50325 -0.047975414 0.012188943 -0.20718362 0.05106844 -13.50325 0 815300 -13.503251 -13.503251 0.011339874 0.011385779 0.021397553 0.0012362912 -13.503251 0 815400 -13.503251 -13.503251 0.016021441 0.036569551 -0.0080097092 0.019504482 -13.503251 0 815500 -13.503251 -13.503251 0.0017252963 0.0032165925 0.00011420504 0.0018450913 -13.503251 0 815600 -13.503251 -13.503251 -0.00036620084 -0.00094941197 -0.00093650733 0.00078731677 -13.503251 0 815700 -13.503251 -13.503251 -6.6111638e-05 -7.4139312e-05 -7.4935641e-05 -4.9259962e-05 -13.503251 0 815800 -13.503251 -13.503251 -6.2204059e-05 -4.7860062e-05 -4.8736512e-05 -9.0015602e-05 -13.503251 0 815900 -13.503251 -13.503251 -7.5830002e-07 -9.8336573e-07 -4.7575832e-07 -8.15776e-07 -13.503251 0 815929 -13.503251 -13.503251 1.0871525e-06 9.1328883e-08 1.9884421e-06 1.1816864e-06 -13.503251 0 Loop time of 5.04863 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.503235913 -13.5032505686 -13.5032505686 Force two-norm initial, final = 0.0480467 7.64411e-09 Force max component initial, final = 0.0344101 6.43845e-09 Final line search alpha, max atom move = 1 6.43845e-09 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8975 | 4.8975 | 4.8975 | 0.0 | 97.01 Neigh | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.04 Comm | 0.036972 | 0.036972 | 0.036972 | 0.0 | 0.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.02 Other | | 0.1111 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 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 : 815929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815929 -13.500952 -13.500952 3.4318516 -9.9555279 10.596693 9.6543894 -13.500952 0 816000 -13.501015 -13.501015 0.13590197 0.23431932 0.21709771 -0.043711114 -13.501015 0 816100 -13.501015 -13.501015 -0.02131838 -0.050417726 -0.042225412 0.028687999 -13.501015 0 816200 -13.501016 -13.501016 0.041421 0.035980934 0.037007546 0.051274522 -13.501016 0 816300 -13.501016 -13.501016 -0.098852485 -0.055291217 0.035138988 -0.27640523 -13.501016 0 816400 -13.501016 -13.501016 0.00047633371 0.0016634461 0.0008057389 -0.0010401839 -13.501016 0 816500 -13.501016 -13.501016 2.2639067e-05 -6.0269264e-06 3.2674939e-05 4.1269189e-05 -13.501016 0 816600 -13.501016 -13.501016 4.1580968e-07 2.2077364e-06 2.6387307e-06 -3.5990381e-06 -13.501016 0 816639 -13.501016 -13.501016 -1.776586e-09 -3.0608802e-10 -8.0891646e-09 3.0654946e-09 -13.501016 0 Loop time of 4.65364 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5009517108 -13.5010158157 -13.5010158157 Force two-norm initial, final = 0.0569247 6.60626e-10 Force max component initial, final = 0.0343195 1.66553e-10 Final line search alpha, max atom move = 0.5 8.32763e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5076 | 4.5076 | 4.5076 | 0.0 | 96.86 Neigh | 0.0082355 | 0.0082355 | 0.0082355 | 0.0 | 0.18 Comm | 0.034643 | 0.034643 | 0.034643 | 0.0 | 0.74 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.02 Other | | 0.1022 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 816639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816639 -13.496663 -13.496663 6.7453042 -8.9702171 10.685199 18.520931 -13.496663 0 816700 -13.496859 -13.496859 -0.14165089 -0.15751526 -0.15275823 -0.11467919 -13.496859 0 816800 -13.496862 -13.496862 0.052624811 -0.039891949 0.042742557 0.15502383 -13.496862 0 816900 -13.496863 -13.496863 0.040024028 0.094377612 0.016009392 0.0096850792 -13.496863 0 817000 -13.496863 -13.496863 -0.024016702 -0.051276461 -0.013529767 -0.0072438782 -13.496863 0 817100 -13.496863 -13.496863 -0.013939459 0.0022206282 -0.022473824 -0.02156518 -13.496863 0 817200 -13.496863 -13.496863 -0.0028222536 -0.012033633 0.0019456832 0.0016211887 -13.496863 0 817300 -13.496863 -13.496863 -0.0013737181 0.004662305 -0.0017780869 -0.0070053725 -13.496863 0 817400 -13.496863 -13.496863 9.8445132e-06 2.4800367e-05 -2.2868223e-07 4.961855e-06 -13.496863 0 817500 -13.496863 -13.496863 -6.3945568e-07 -2.5745166e-06 1.3594641e-05 -1.2938491e-05 -13.496863 0 817600 -13.496863 -13.496863 -1.3429227e-06 -1.490324e-06 -1.1083814e-06 -1.4300626e-06 -13.496863 0 817696 -13.496863 -13.496863 2.0016386e-10 5.7492344e-11 1.3326504e-10 4.097342e-10 -13.496863 0 Loop time of 6.99573 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4966634538 -13.4968634275 -13.4968634275 Force two-norm initial, final = 0.076165 1.28628e-10 Force max component initial, final = 0.0599901 3.2907e-11 Final line search alpha, max atom move = 0.5 1.64535e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7643 | 6.7643 | 6.7643 | 0.0 | 96.69 Neigh | 0.023235 | 0.023235 | 0.023235 | 0.0 | 0.33 Comm | 0.052957 | 0.052957 | 0.052957 | 0.0 | 0.76 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.02 Other | | 0.1538 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 817696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817696 -13.491651 -13.491651 8.1715098 -7.6609113 9.9332902 22.24215 -13.491651 0 817700 -13.491684 -13.491684 -9.8808687 -16.993144 -14.574645 1.9251835 -13.491684 0 817800 -13.491929 -13.491929 -0.044855792 -0.36811506 -0.67979302 0.91334071 -13.491929 0 817900 -13.49193 -13.49193 -0.0032169472 -0.0056767841 0.0071460853 -0.011120143 -13.49193 0 818000 -13.49193 -13.49193 0.0021665966 0.0090760679 0.0027356688 -0.0053119469 -13.49193 0 818051 -13.49193 -13.49193 -4.5027861e-07 -1.6889404e-06 1.4596599e-07 1.9213857e-07 -13.49193 0 Loop time of 2.35887 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4916512407 -13.4919298039 -13.4919298039 Force two-norm initial, final = 0.0841049 3.1457e-07 Force max component initial, final = 0.0720577 5.96153e-08 Final line search alpha, max atom move = 0.5 2.98076e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2678 | 2.2678 | 2.2678 | 0.0 | 96.14 Neigh | 0.021367 | 0.021367 | 0.021367 | 0.0 | 0.91 Comm | 0.018423 | 0.018423 | 0.018423 | 0.0 | 0.78 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.02 Other | | 0.05084 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48297 ave 48297 max 48297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48297 Ave neighs/atom = 416.353 Neighbor list builds = 23 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 : 818051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818051 -13.486792 -13.486792 8.136523 -6.2165966 8.6572401 21.968925 -13.486792 0 818100 -13.487048 -13.487048 0.24422219 0.16285237 0.35506194 0.21475225 -13.487048 0 818200 -13.487062 -13.487062 -0.016488944 0.025076332 -0.0012460686 -0.073297096 -13.487062 0 818300 -13.487062 -13.487062 -0.020173826 -0.025785027 -0.022668368 -0.012068082 -13.487062 0 818400 -13.487062 -13.487062 -0.023778239 -0.030449412 -0.0061548119 -0.034730492 -13.487062 0 818500 -13.487062 -13.487062 0.0043870442 0.023796686 0.00057587832 -0.011211431 -13.487062 0 818600 -13.487062 -13.487062 -2.0525106e-05 -2.0369714e-05 3.3856421e-05 -7.5062024e-05 -13.487062 0 818700 -13.487062 -13.487062 -1.2578092e-05 1.6414572e-06 -4.1892023e-05 2.5162883e-06 -13.487062 0 818800 -13.487062 -13.487062 7.893997e-07 5.3818908e-07 1.1679787e-06 6.620313e-07 -13.487062 0 818850 -13.487062 -13.487062 -1.3595044e-07 -8.2619228e-08 6.582078e-08 -3.9105288e-07 -13.487062 0 Loop time of 5.13113 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.486791756 -13.4870619416 -13.4870619416 Force two-norm initial, final = 0.0805285 1.38966e-09 Force max component initial, final = 0.07119 1.26714e-09 Final line search alpha, max atom move = 1 1.26714e-09 Iterations, force evaluations = 799 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9501 | 4.9501 | 4.9501 | 0.0 | 96.47 Neigh | 0.029262 | 0.029262 | 0.029262 | 0.0 | 0.57 Comm | 0.03897 | 0.03897 | 0.03897 | 0.0 | 0.76 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.02 Other | | 0.1117 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48305 ave 48305 max 48305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48305 Ave neighs/atom = 416.422 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 : 818850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818850 -13.482596 -13.482596 6.9870651 -4.941157 6.7707833 19.131569 -13.482596 0 818900 -13.482789 -13.482789 -0.65811343 -0.08027288 -1.5720141 -0.32205327 -13.482789 0 819000 -13.4828 -13.4828 0.19158519 0.10409076 0.10222075 0.36844405 -13.4828 0 819100 -13.482802 -13.482802 -0.10630219 -0.075114618 -0.041900696 -0.20189125 -13.482802 0 819200 -13.482802 -13.482802 -0.047073667 -0.064290615 -0.083797222 0.0068668346 -13.482802 0 819300 -13.482802 -13.482802 -0.0024891857 0.008386666 0.027321225 -0.043175448 -13.482802 0 819400 -13.482802 -13.482802 0.030842756 0.027386236 0.023349629 0.041792403 -13.482802 0 819500 -13.482802 -13.482802 0.0001701197 0.0005672546 0.0010534677 -0.0011103632 -13.482802 0 819600 -13.482802 -13.482802 0.00032850387 0.001022386 0.0010447411 -0.0010816154 -13.482802 0 819700 -13.482802 -13.482802 2.0718764e-05 3.688416e-05 1.7940333e-05 7.3318006e-06 -13.482802 0 819800 -13.482802 -13.482802 8.6542874e-06 9.4966689e-06 4.1923553e-06 1.2273838e-05 -13.482802 0 819900 -13.482802 -13.482802 7.4139542e-07 -3.6601392e-07 9.117392e-07 1.678461e-06 -13.482802 0 819907 -13.482802 -13.482802 3.0363024e-09 4.0465313e-09 1.4740657e-09 3.5883102e-09 -13.482802 0 Loop time of 6.82009 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4825960874 -13.4828019639 -13.4828019639 Force two-norm initial, final = 0.0689455 5.70258e-10 Force max component initial, final = 0.0620111 1.27579e-10 Final line search alpha, max atom move = 0.5 6.37895e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6044 | 6.6044 | 6.6044 | 0.0 | 96.84 Neigh | 0.015681 | 0.015681 | 0.015681 | 0.0 | 0.23 Comm | 0.050683 | 0.050683 | 0.050683 | 0.0 | 0.74 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.02 Other | | 0.148 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48337 ave 48337 max 48337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48337 Ave neighs/atom = 416.698 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 : 819907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819907 -13.479333 -13.479333 5.4409792 -3.4464737 4.8590638 14.910347 -13.479333 0 820000 -13.479457 -13.479457 -0.23081743 0.0033252294 -0.79021466 0.09443714 -13.479457 0 820100 -13.47946 -13.47946 0.024218375 0.11635779 -0.094688812 0.05098615 -13.47946 0 820200 -13.47946 -13.47946 0.0083535494 -0.029723348 0.0099357689 0.044848227 -13.47946 0 820300 -13.47946 -13.47946 -0.00185612 -0.022954649 0.0062093508 0.011176939 -13.47946 0 820400 -13.47946 -13.47946 0.00092208649 0.00032477673 0.0010836914 0.0013577914 -13.47946 0 820414 -13.47946 -13.47946 0.00086170561 0.0014370899 0.00044622049 0.00070180646 -13.47946 0 Loop time of 3.26843 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4793329917 -13.4794601821 -13.4794601821 Force two-norm initial, final = 0.0530383 8.20002e-06 Force max component initial, final = 0.0483395 4.66016e-06 Final line search alpha, max atom move = 1 4.66016e-06 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1573 | 3.1573 | 3.1573 | 0.0 | 96.60 Neigh | 0.013495 | 0.013495 | 0.013495 | 0.0 | 0.41 Comm | 0.024963 | 0.024963 | 0.024963 | 0.0 | 0.76 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.02 Other | | 0.07203 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 820414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820414 -13.477146 -13.477146 3.7225048 -2.1237523 3.2303966 10.06087 -13.477146 0 820500 -13.477203 -13.477203 -0.4868914 -0.77479984 -1.1826177 0.49674335 -13.477203 0 820600 -13.477204 -13.477204 -0.051164147 -0.048509937 -0.047353812 -0.057628693 -13.477204 0 820700 -13.477204 -13.477204 -0.072169253 -0.098556086 -0.033023854 -0.084927819 -13.477204 0 820800 -13.477204 -13.477204 0.045156457 0.048456891 -0.023591719 0.1106042 -13.477204 0 820900 -13.477204 -13.477204 -0.0014541649 -0.0012230213 -0.0016602673 -0.0014792061 -13.477204 0 821000 -13.477204 -13.477204 0.00013608236 0.00017140484 0.00015098107 8.5861161e-05 -13.477204 0 821100 -13.477204 -13.477204 -4.6923962e-05 -9.9823968e-05 -7.8411301e-05 3.7463382e-05 -13.477204 0 821120 -13.477204 -13.477204 -1.9492889e-08 -1.4667755e-08 -5.5978886e-08 1.2167974e-08 -13.477204 0 Loop time of 4.69818 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4771462964 -13.4772044872 -13.4772044872 Force two-norm initial, final = 0.0356104 1.86659e-08 Force max component initial, final = 0.0326234 3.9412e-09 Final line search alpha, max atom move = 0.5 1.9706e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5501 | 4.5501 | 4.5501 | 0.0 | 96.85 Neigh | 0.0091388 | 0.0091388 | 0.0091388 | 0.0 | 0.19 Comm | 0.03482 | 0.03482 | 0.03482 | 0.0 | 0.74 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.02 Other | | 0.1032 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 821120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821120 -13.476095 -13.476095 1.7168104 -1.2785803 1.5334098 4.8956017 -13.476095 0 821200 -13.476109 -13.476109 -0.00061749103 0.024461695 -0.020437603 -0.005876565 -13.476109 0 821300 -13.476109 -13.476109 -0.0090113859 0.0037421973 -0.017851072 -0.012925283 -13.476109 0 821400 -13.476109 -13.476109 0.00010634634 0.00035712157 -0.00022795277 0.00018987021 -13.476109 0 821485 -13.476109 -13.476109 -4.7762076e-08 -3.0023977e-07 6.2370602e-08 9.458294e-08 -13.476109 0 Loop time of 2.36826 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4760952432 -13.4761091064 -13.4761091064 Force two-norm initial, final = 0.0174612 1.15703e-08 Force max component initial, final = 0.0158764 1.9354e-09 Final line search alpha, max atom move = 0.5 9.67702e-10 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2946 | 2.2946 | 2.2946 | 0.0 | 96.89 Neigh | 0.0033581 | 0.0033581 | 0.0033581 | 0.0 | 0.14 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 0.75 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.02 Other | | 0.05214 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821485 -13.476205 -13.476205 -0.19984507 -0.053863733 -0.13989881 -0.40577267 -13.476205 0 821500 -13.476205 -13.476205 0.0068177248 0.013759732 -0.0048880936 0.011581537 -13.476205 0 821600 -13.476205 -13.476205 0.0013104957 0.00072002075 0.0017138262 0.0014976402 -13.476205 0 821700 -13.476205 -13.476205 0.00050461474 -0.0005944294 0.0012107758 0.00089749777 -13.476205 0 821800 -13.476205 -13.476205 9.4143256e-06 3.1849641e-06 5.1368892e-05 -2.6310879e-05 -13.476205 0 821826 -13.476205 -13.476205 1.0365444e-06 -7.7489015e-07 7.6256002e-07 3.1219633e-06 -13.476205 0 Loop time of 2.16525 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4762048012 -13.4762048789 -13.4762048789 Force two-norm initial, final = 0.00142155 2.59155e-08 Force max component initial, final = 0.001316 1.01251e-08 Final line search alpha, max atom move = 1 1.01251e-08 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.101 | 2.101 | 2.101 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016011 | 0.016011 | 0.016011 | 0.0 | 0.74 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.02 Other | | 0.04778 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821826 -13.477469 -13.477469 -1.9250636 1.4089709 -1.70277 -5.4813918 -13.477469 0 821900 -13.477487 -13.477487 -0.0017850196 -0.1007589 -0.0071414864 0.10254533 -13.477487 0 822000 -13.477487 -13.477487 -0.017253726 -0.021020879 -0.016493974 -0.014246325 -13.477487 0 822100 -13.477487 -13.477487 0.0025645101 0.0059899972 -0.00073349175 0.0024370248 -13.477487 0 822200 -13.477487 -13.477487 -0.00042026701 0.00079011361 0.0014116255 -0.0034625402 -13.477487 0 822300 -13.477487 -13.477487 -6.4434459e-05 -0.00011367607 -0.00034038158 0.00026075427 -13.477487 0 822400 -13.477487 -13.477487 0.00013240187 0.00028804214 0.0001288911 -1.9727643e-05 -13.477487 0 822500 -13.477487 -13.477487 -1.1574829e-05 -1.7078914e-05 -1.5017527e-05 -2.6280451e-06 -13.477487 0 822532 -13.477487 -13.477487 -1.3316014e-09 1.7215402e-08 -3.0182676e-08 8.9724699e-09 -13.477487 0 Loop time of 4.45988 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4774692803 -13.4774869405 -13.4774869405 Force two-norm initial, final = 0.0195122 5.12817e-09 Force max component initial, final = 0.0177771 9.47262e-10 Final line search alpha, max atom move = 0.5 4.73631e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3212 | 4.3212 | 4.3212 | 0.0 | 96.89 Neigh | 0.0055311 | 0.0055311 | 0.0055311 | 0.0 | 0.12 Comm | 0.033423 | 0.033423 | 0.033423 | 0.0 | 0.75 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.09876 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 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 : 822532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822532 -13.479869 -13.479869 -3.8629751 2.2465418 -3.3660953 -10.469372 -13.479869 0 822600 -13.479933 -13.479933 0.0055785722 0.1049348 0.0030173165 -0.091216399 -13.479933 0 822700 -13.479933 -13.479933 -0.0053885678 -0.0072744108 -0.010518827 0.0016275349 -13.479933 0 822800 -13.479933 -13.479933 0.00079931827 0.0047237512 -0.00024726086 -0.0020785355 -13.479933 0 822900 -13.479933 -13.479933 0.0017599518 -1.0303175e-05 0.0086364317 -0.003346273 -13.479933 0 823000 -13.479933 -13.479933 7.5776201e-05 8.5522872e-05 -1.6859141e-05 0.00015866487 -13.479933 0 823053 -13.479933 -13.479933 7.6649283e-05 8.7302425e-05 -1.5716117e-05 0.00015836154 -13.479933 0 Loop time of 3.3585 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 = -13.4798686607 -13.4799332343 -13.4799332343 Force two-norm initial, final = 0.0370505 5.89854e-07 Force max component initial, final = 0.0339517 5.13567e-07 Final line search alpha, max atom move = 1 5.13567e-07 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.246 | 3.246 | 3.246 | 0.0 | 96.65 Neigh | 0.012706 | 0.012706 | 0.012706 | 0.0 | 0.38 Comm | 0.025515 | 0.025515 | 0.025515 | 0.0 | 0.76 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.02 Other | | 0.0736 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 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 : 823053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823053 -13.483315 -13.483315 -5.322862 3.4683669 -4.8257027 -14.61125 -13.483315 0 823100 -13.483442 -13.483442 -0.22494654 -0.16028836 -0.56386546 0.049314207 -13.483442 0 823200 -13.483446 -13.483446 -0.0064347356 -0.015026794 0.0042976888 -0.008575102 -13.483446 0 823300 -13.483446 -13.483446 0.0020671788 -0.0013533363 8.0448167e-05 0.0074744245 -13.483446 0 823400 -13.483446 -13.483446 0.00039698614 0.0026590332 0.00013519006 -0.0016032648 -13.483446 0 823500 -13.483446 -13.483446 -4.5738595e-05 -7.0497335e-05 -3.4970027e-05 -3.1748424e-05 -13.483446 0 823600 -13.483446 -13.483446 -1.1234007e-08 -1.4386315e-07 1.0547306e-07 4.6880735e-09 -13.483446 0 823700 -13.483446 -13.483446 2.411746e-09 4.0985349e-10 3.5013458e-09 3.3240386e-09 -13.483446 0 823800 -13.483446 -13.483446 2.906243e-11 5.4161223e-11 -1.5736967e-11 4.8763035e-11 -13.483446 0 823828 -13.483446 -13.483446 -3.3085698e-11 -1.1891622e-10 -2.3182216e-11 4.2841344e-11 -13.483446 0 Loop time of 4.99302 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4833148573 -13.4834457049 -13.4834457049 Force two-norm initial, final = 0.0520794 4.63011e-13 Force max component initial, final = 0.0473773 3.85495e-13 Final line search alpha, max atom move = 1 3.85495e-13 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8249 | 4.8249 | 4.8249 | 0.0 | 96.63 Neigh | 0.021224 | 0.021224 | 0.021224 | 0.0 | 0.43 Comm | 0.037435 | 0.037435 | 0.037435 | 0.0 | 0.75 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.02 Other | | 0.1084 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823828 -13.487639 -13.487639 -6.5667284 4.6497059 -6.3360184 -18.013873 -13.487639 0 823900 -13.48784 -13.48784 -0.25265716 -0.082047715 -1.050941 0.37501726 -13.48784 0 824000 -13.487842 -13.487842 0.033268631 0.04527019 -0.054003724 0.10853943 -13.487842 0 824100 -13.487843 -13.487843 0.00037507946 0.023422857 0.051796495 -0.074094114 -13.487843 0 824200 -13.487843 -13.487843 -0.00031345036 -0.17996404 -0.1332656 0.31228928 -13.487843 0 824300 -13.487843 -13.487843 0.0082661872 0.00077639257 -0.0094704735 0.033492643 -13.487843 0 824400 -13.487843 -13.487843 0.0010844935 -0.00038159984 0.00065152092 0.0029835593 -13.487843 0 824500 -13.487843 -13.487843 0.0030756541 0.00079204258 0.0016781957 0.0067567241 -13.487843 0 824600 -13.487843 -13.487843 9.5400558e-05 0.0004708161 0.0003899184 -0.00057453283 -13.487843 0 824699 -13.487843 -13.487843 -7.8502263e-06 -8.7509248e-05 -7.6683103e-05 0.00014064167 -13.487843 0 Loop time of 5.70146 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4876388369 -13.4878429159 -13.4878429159 Force two-norm initial, final = 0.064868 7.61601e-07 Force max component initial, final = 0.0583996 4.55967e-07 Final line search alpha, max atom move = 1 4.55967e-07 Iterations, force evaluations = 871 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5053 | 5.5053 | 5.5053 | 0.0 | 96.56 Neigh | 0.028639 | 0.028639 | 0.028639 | 0.0 | 0.50 Comm | 0.043032 | 0.043032 | 0.043032 | 0.0 | 0.75 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.02 Other | | 0.1234 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824699 -13.49254 -13.49254 -7.2943534 5.890947 -7.7722239 -20.001783 -13.49254 0 824700 -13.492553 -13.492553 3.3537606 7.2582733 2.1470857 0.65592288 -13.492553 0 824800 -13.492793 -13.492793 0.17273581 0.11959682 -0.17864581 0.57725642 -13.492793 0 824900 -13.492796 -13.492796 0.11725037 -0.052040244 0.40091359 0.0028777658 -13.492796 0 825000 -13.492796 -13.492796 0.01591598 0.021506755 0.045248532 -0.019007348 -13.492796 0 825100 -13.492796 -13.492796 0.038609679 0.011324931 0.011616885 0.09288722 -13.492796 0 825200 -13.492796 -13.492796 0.0047694979 0.0048052985 0.010053984 -0.00055078913 -13.492796 0 825293 -13.492796 -13.492796 -0.0014177413 0.00022118998 -0.0015821805 -0.0028922333 -13.492796 0 Loop time of 3.95333 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 = -13.4925402861 -13.4927961331 -13.4927961331 Force two-norm initial, final = 0.0733978 1.07491e-05 Force max component initial, final = 0.0648295 9.37475e-06 Final line search alpha, max atom move = 1 9.37475e-06 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8089 | 3.8089 | 3.8089 | 0.0 | 96.35 Neigh | 0.026353 | 0.026353 | 0.026353 | 0.0 | 0.67 Comm | 0.030671 | 0.030671 | 0.030671 | 0.0 | 0.78 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.02 Other | | 0.08663 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 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 : 825293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825293 -13.497467 -13.497467 -7.2198744 7.1137095 -9.0415858 -19.731747 -13.497467 0 825300 -13.497634 -13.497634 0.66434019 -1.398649 0.91119823 2.4804713 -13.497634 0 825400 -13.497719 -13.497719 0.079343809 0.72987281 0.055323904 -0.54716528 -13.497719 0 825500 -13.497722 -13.497722 -0.033832075 0.11223661 -0.025475952 -0.18825688 -13.497722 0 825600 -13.497722 -13.497722 0.0011360568 0.11323223 -0.050134753 -0.059689307 -13.497722 0 825700 -13.497723 -13.497723 0.0047225072 0.006645836 -0.010819679 0.018341364 -13.497723 0 825800 -13.497723 -13.497723 0.0031746481 0.0027718511 0.0023879862 0.0043641069 -13.497723 0 825900 -13.497723 -13.497723 0.00033528467 0.00042118486 0.00083449103 -0.00024982186 -13.497723 0 826000 -13.497723 -13.497723 1.0876051e-05 -1.0847704e-05 2.7180049e-05 1.6295809e-05 -13.497723 0 826100 -13.497723 -13.497723 1.1306671e-05 9.3563215e-07 2.9338216e-05 3.6461655e-06 -13.497723 0 826200 -13.497723 -13.497723 -2.2067577e-06 1.1395057e-07 -4.025142e-06 -2.7090817e-06 -13.497723 0 826300 -13.497723 -13.497723 -3.8143757e-07 -5.6069621e-07 -9.2754896e-07 3.4393247e-07 -13.497723 0 826360 -13.497723 -13.497723 8.4102674e-08 1.2193962e-07 1.5485136e-07 -2.4482966e-08 -13.497723 0 Loop time of 6.90307 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4974666465 -13.4977227085 -13.4977227085 Force two-norm initial, final = 0.0752391 8.48013e-10 Force max component initial, final = 0.0639384 5.01717e-10 Final line search alpha, max atom move = 0.5 2.50859e-10 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6761 | 6.6761 | 6.6761 | 0.0 | 96.71 Neigh | 0.021993 | 0.021993 | 0.021993 | 0.0 | 0.32 Comm | 0.052188 | 0.052188 | 0.052188 | 0.0 | 0.76 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.02 Other | | 0.1514 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 826360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826360 -13.501556 -13.501556 -5.9640334 8.4612164 -9.9275121 -16.425805 -13.501556 0 826400 -13.501719 -13.501719 -0.033282442 0.02137771 -0.27651967 0.15529463 -13.501719 0 826500 -13.50173 -13.50173 0.19765461 0.2851356 0.1621977 0.14563054 -13.50173 0 826600 -13.501731 -13.501731 -0.097148097 -0.063938236 -0.16197028 -0.065535775 -13.501731 0 826700 -13.501731 -13.501731 -0.00095030728 0.011087331 -0.0079059992 -0.0060322538 -13.501731 0 826800 -13.501731 -13.501731 -0.0034209207 -0.0077856856 -0.0016895696 -0.00078750705 -13.501731 0 826900 -13.501731 -13.501731 -9.9436349e-05 0.000994642 -0.00013221119 -0.0011607399 -13.501731 0 827000 -13.501731 -13.501731 0.0002645351 0.00015489261 0.00024261517 0.00039609751 -13.501731 0 827040 -13.501731 -13.501731 -4.6516495e-05 -4.7018539e-05 -1.0207275e-05 -8.2323672e-05 -13.501731 0 Loop time of 4.45988 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5015561275 -13.5017306977 -13.5017306977 Force two-norm initial, final = 0.0688558 3.218e-07 Force max component initial, final = 0.053213 2.66711e-07 Final line search alpha, max atom move = 1 2.66711e-07 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3077 | 4.3077 | 4.3077 | 0.0 | 96.59 Neigh | 0.018928 | 0.018928 | 0.018928 | 0.0 | 0.42 Comm | 0.034424 | 0.034424 | 0.034424 | 0.0 | 0.77 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.02 Other | | 0.09791 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 827040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827040 -13.503603 -13.503603 -2.643752 9.7598593 -10.133836 -7.5572789 -13.503603 0 827100 -13.503647 -13.503647 0.67384346 0.77870528 0.65903826 0.58378684 -13.503647 0 827200 -13.50365 -13.50365 0.065011404 -0.093989102 0.17860419 0.11041913 -13.50365 0 827300 -13.50365 -13.50365 -0.01644616 -0.065679889 -0.027860676 0.044202085 -13.50365 0 827400 -13.50365 -13.50365 0.0033566296 -0.06907232 0.086031452 -0.0068892431 -13.50365 0 827500 -13.50365 -13.50365 -0.00013733735 -0.00019741662 0.01244708 -0.012661675 -13.50365 0 827600 -13.50365 -13.50365 -0.0076918582 -0.0058229889 -0.012084993 -0.0051675927 -13.50365 0 827700 -13.50365 -13.50365 0.0027112043 -0.0018857382 0.0011163855 0.0089029655 -13.50365 0 827800 -13.50365 -13.50365 -0.0041851886 -0.0025439472 -0.010330073 0.00031845417 -13.50365 0 827900 -13.50365 -13.50365 0.0004415594 -0.0015377277 -0.00064958426 0.0035119902 -13.50365 0 828000 -13.50365 -13.50365 0.003113435 0.0023863799 0.002718272 0.004235653 -13.50365 0 828100 -13.50365 -13.50365 0.00019013421 0.00036884179 0.00057762334 -0.0003760625 -13.50365 0 828103 -13.50365 -13.50365 9.1809764e-07 8.2087722e-06 -8.4306002e-06 2.976121e-06 -13.50365 0 Loop time of 6.90935 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5036029227 -13.5036500736 -13.5036500736 Force two-norm initial, final = 0.0520176 7.62764e-07 Force max component initial, final = 0.0328232 1.49827e-07 Final line search alpha, max atom move = 0.5 7.49133e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6989 | 6.6989 | 6.6989 | 0.0 | 96.95 Neigh | 0.0053241 | 0.0053241 | 0.0053241 | 0.0 | 0.08 Comm | 0.05118 | 0.05118 | 0.05118 | 0.0 | 0.74 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.02 Other | | 0.1525 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828103 -13.502346 -13.502346 2.1748967 10.509371 -9.5328872 5.5482063 -13.502346 0 828200 -13.50237 -13.50237 0.019951701 0.045010111 0.038501754 -0.02365676 -13.50237 0 828300 -13.50237 -13.50237 0.010801364 0.0011348705 0.0034285105 0.02784071 -13.50237 0 828400 -13.50237 -13.50237 0.025318511 0.03745877 0.025319365 0.013177399 -13.50237 0 828500 -13.50237 -13.50237 -0.036873177 -0.053881725 -0.036765376 -0.019972432 -13.50237 0 828600 -13.50237 -13.50237 -0.0017054399 -0.0018008546 -0.0018801228 -0.0014353423 -13.50237 0 828700 -13.50237 -13.50237 -0.0049828888 -0.0050405341 -0.007990108 -0.0019180243 -13.50237 0 828800 -13.50237 -13.50237 -4.9442152e-05 -0.00016981841 -0.00012401008 0.00014550203 -13.50237 0 828812 -13.50237 -13.50237 1.9279535e-06 -6.5512033e-06 -1.174125e-05 2.4076314e-05 -13.50237 0 Loop time of 4.5941 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5023457558 -13.5023699377 -13.5023699377 Force two-norm initial, final = 0.049476 4.77869e-07 Force max component initial, final = 0.0340366 8.94209e-08 Final line search alpha, max atom move = 0.5 4.47104e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4476 | 4.4476 | 4.4476 | 0.0 | 96.81 Neigh | 0.010031 | 0.010031 | 0.010031 | 0.0 | 0.22 Comm | 0.03434 | 0.03434 | 0.03434 | 0.0 | 0.75 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.02 Other | | 0.1011 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 828812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828812 -13.497129 -13.497129 7.9547151 10.281025 -8.0451521 21.628273 -13.497129 0 828900 -13.497401 -13.497401 0.048087588 -0.56745861 -0.073238959 0.78496033 -13.497401 0 829000 -13.497403 -13.497403 -0.010851696 -0.013792041 0.002238509 -0.021001555 -13.497403 0 829100 -13.497403 -13.497403 0.0054807171 0.010945429 0.01378317 -0.008286448 -13.497403 0 829200 -13.497403 -13.497403 0.0030527214 0.0079661263 -0.0023254209 0.0035174589 -13.497403 0 829300 -13.497403 -13.497403 0.00021115367 1.1083942e-05 0.00025600928 0.00036636778 -13.497403 0 829370 -13.497403 -13.497403 2.5667112e-05 -1.8550433e-07 5.3076536e-05 2.4110304e-05 -13.497403 0 Loop time of 3.7414 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.497128575 -13.4974031794 -13.4974031794 Force two-norm initial, final = 0.0831959 1.89344e-07 Force max component initial, final = 0.0700519 1.71983e-07 Final line search alpha, max atom move = 1 1.71983e-07 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6087 | 3.6087 | 3.6087 | 0.0 | 96.45 Neigh | 0.020944 | 0.020944 | 0.020944 | 0.0 | 0.56 Comm | 0.028805 | 0.028805 | 0.028805 | 0.0 | 0.77 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.02 Other | | 0.08223 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 829370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829370 -13.488468 -13.488468 13.676491 8.978603 -5.9547326 38.005601 -13.488468 0 829400 -13.489164 -13.489164 0.51105481 0.099201768 0.67348267 0.76047998 -13.489164 0 829500 -13.489239 -13.489239 0.70745081 -0.18096976 2.4322274 -0.12890526 -13.489239 0 829600 -13.489243 -13.489243 0.032857674 0.036067179 0.060752463 0.0017533796 -13.489243 0 829700 -13.489243 -13.489243 -0.0034329204 -0.0013795883 -0.0051338195 -0.0037853533 -13.489243 0 829800 -13.489243 -13.489243 0.0025662744 0.0037969494 0.0014349711 0.0024669027 -13.489243 0 829900 -13.489243 -13.489243 0.0021723702 0.0022376532 0.0031055251 0.0011739322 -13.489243 0 830000 -13.489243 -13.489243 0.00021086295 7.731615e-05 0.00036202738 0.00019324531 -13.489243 0 830072 -13.489243 -13.489243 -1.5170625e-05 -2.0357348e-05 -1.4977911e-05 -1.0176618e-05 -13.489243 0 Loop time of 4.5492 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4884680056 -13.4892429376 -13.4892429376 Force two-norm initial, final = 0.130596 1.25002e-07 Force max component initial, final = 0.123125 6.59767e-08 Final line search alpha, max atom move = 1 6.59767e-08 Iterations, force evaluations = 702 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3906 | 4.3906 | 4.3906 | 0.0 | 96.51 Neigh | 0.024898 | 0.024898 | 0.024898 | 0.0 | 0.55 Comm | 0.034532 | 0.034532 | 0.034532 | 0.0 | 0.76 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.02 Other | | 0.09824 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 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 : 830072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830072 -13.477808 -13.477808 17.511811 6.8004792 -3.9053807 49.640335 -13.477808 0 830100 -13.478956 -13.478956 -4.6908044 -1.981758 -7.5003828 -4.5902724 -13.478956 0 830200 -13.479062 -13.479062 -0.087535077 -0.057816418 -0.054575086 -0.15021373 -13.479062 0 830300 -13.479066 -13.479066 0.0047037495 0.0057111777 0.0059846776 0.0024153932 -13.479066 0 830400 -13.479067 -13.479067 0.0041375971 -0.0028710799 -0.0088632501 0.024147121 -13.479067 0 830500 -13.479067 -13.479067 -0.00059710369 0.0036076088 -0.0028414794 -0.0025574404 -13.479067 0 830600 -13.479067 -13.479067 -0.00035539322 5.7624221e-05 -0.00057409038 -0.0005497135 -13.479067 0 830700 -13.479067 -13.479067 6.6795284e-06 6.5644425e-06 1.7149051e-05 -3.6749083e-06 -13.479067 0 830800 -13.479067 -13.479067 1.1676802e-05 -8.3327915e-06 4.343621e-05 -7.3011821e-08 -13.479067 0 830900 -13.479067 -13.479067 -1.6322281e-06 -4.5690646e-06 -5.1351121e-06 4.8074925e-06 -13.479067 0 831000 -13.479067 -13.479067 -1.6936097e-06 -2.7499576e-06 -3.1735051e-06 8.4263354e-07 -13.479067 0 831100 -13.479067 -13.479067 -5.1782616e-07 -6.314821e-07 -6.477631e-07 -2.7423328e-07 -13.479067 0 831200 -13.479067 -13.479067 1.0176822e-07 3.8291235e-07 -1.3878239e-07 6.1174713e-08 -13.479067 0 831300 -13.479067 -13.479067 2.0537986e-09 -9.2114747e-10 5.5897753e-09 1.492768e-09 -13.479067 0 831323 -13.479067 -13.479067 -3.4190885e-10 -6.6241158e-12 -7.2171859e-10 -2.9738384e-10 -13.479067 0 Loop time of 8.06135 on 1 procs for 1251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4778082391 -13.4790665693 -13.4790665693 Force two-norm initial, final = 0.166341 2.59121e-12 Force max component initial, final = 0.160882 2.34037e-12 Final line search alpha, max atom move = 1 2.34037e-12 Iterations, force evaluations = 1251 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7886 | 7.7886 | 7.7886 | 0.0 | 96.62 Neigh | 0.035031 | 0.035031 | 0.035031 | 0.0 | 0.43 Comm | 0.060699 | 0.060699 | 0.060699 | 0.0 | 0.75 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.02 Other | | 0.1754 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 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 : 831323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831323 -13.466613 -13.466613 19.229237 4.2488945 -2.2746852 55.713502 -13.466613 0 831400 -13.468081 -13.468081 1.5563689 1.8043392 2.6398946 0.22487288 -13.468081 0 831500 -13.468133 -13.468133 -0.0067894577 -0.40912316 0.77938711 -0.39063232 -13.468133 0 831600 -13.468134 -13.468134 -0.0092550658 -0.026126825 0.0047845186 -0.0064228911 -13.468134 0 831700 -13.468134 -13.468134 0.0040570431 0.010205867 -0.0039473201 0.0059125822 -13.468134 0 831800 -13.468134 -13.468134 0.0030648788 0.0029751559 -0.00032291765 0.0065423981 -13.468134 0 831900 -13.468134 -13.468134 0.0021938478 0.0012452793 0.0031962648 0.0021399992 -13.468134 0 832000 -13.468134 -13.468134 0.00096449072 0.00050364725 0.0014430082 0.00094681668 -13.468134 0 832100 -13.468134 -13.468134 -0.00011288156 -0.00037118251 5.0880717e-05 -1.8342898e-05 -13.468134 0 832200 -13.468134 -13.468134 1.0983242e-05 1.8312949e-05 -1.2695291e-06 1.5906306e-05 -13.468134 0 832300 -13.468134 -13.468134 6.3964263e-08 -3.1781668e-08 1.4530421e-07 7.8370242e-08 -13.468134 0 832359 -13.468134 -13.468134 -1.7354136e-08 -3.5206914e-08 -1.6380408e-09 -1.5217455e-08 -13.468134 0 Loop time of 6.70195 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4666126579 -13.4681342554 -13.4681342554 Force two-norm initial, final = 0.185135 1.97074e-10 Force max component initial, final = 0.180659 1.14245e-10 Final line search alpha, max atom move = 1 1.14245e-10 Iterations, force evaluations = 1036 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4473 | 6.4473 | 6.4473 | 0.0 | 96.20 Neigh | 0.053648 | 0.053648 | 0.053648 | 0.0 | 0.80 Comm | 0.052889 | 0.052889 | 0.052889 | 0.0 | 0.79 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.02 Other | | 0.1468 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 832359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832359 -13.455875 -13.455875 19.111866 1.9392704 -1.1282104 56.524538 -13.455875 0 832400 -13.457297 -13.457297 1.4731206 2.111663 0.68546338 1.6222354 -13.457297 0 832500 -13.457399 -13.457399 0.41185581 0.10057809 0.25950869 0.87548066 -13.457399 0 832600 -13.457399 -13.457399 0.022619921 0.0081911868 -0.0014805918 0.061149167 -13.457399 0 832700 -13.4574 -13.4574 -0.0092483381 -0.0041592303 -0.010395508 -0.013190276 -13.4574 0 832800 -13.4574 -13.4574 -0.00014080004 4.8181254e-05 -0.00063858287 0.00016800151 -13.4574 0 832900 -13.4574 -13.4574 -5.8017362e-06 2.4524753e-06 -2.6331804e-05 6.4741201e-06 -13.4574 0 833000 -13.4574 -13.4574 -8.5707182e-07 2.8695969e-07 -2.8446144e-06 -1.3560792e-08 -13.4574 0 833065 -13.4574 -13.4574 -2.0145821e-10 7.8082255e-09 -6.3420118e-09 -2.0705884e-09 -13.4574 0 Loop time of 4.63018 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4558753068 -13.4573996188 -13.4573996188 Force two-norm initial, final = 0.187295 3.7315e-10 Force max component initial, final = 0.183399 7.16112e-11 Final line search alpha, max atom move = 0.5 3.58056e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4345 | 4.4345 | 4.4345 | 0.0 | 95.77 Neigh | 0.05634 | 0.05634 | 0.05634 | 0.0 | 1.22 Comm | 0.037384 | 0.037384 | 0.037384 | 0.0 | 0.81 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.02 Other | | 0.101 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 833065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833065 -13.446074 -13.446074 17.749702 -0.099858385 -0.46763039 53.816596 -13.446074 0 833100 -13.447337 -13.447337 -0.47722792 0.29514397 -1.712817 -0.014010764 -13.447337 0 833200 -13.447435 -13.447435 -0.013830105 -1.7323326 0.28944454 1.4013978 -13.447435 0 833300 -13.447438 -13.447438 -0.048193165 -0.016816214 -0.10359917 -0.024164111 -13.447438 0 833400 -13.447438 -13.447438 0.021949646 0.049170745 0.015135008 0.0015431831 -13.447438 0 833500 -13.447438 -13.447438 -0.033696035 -0.01079272 -0.071825959 -0.018469425 -13.447438 0 833600 -13.447438 -13.447438 0.0016493714 -0.0088998685 0.0097723745 0.0040756083 -13.447438 0 833700 -13.447438 -13.447438 0.00037418021 0.00049732347 0.00019309837 0.00043211879 -13.447438 0 833800 -13.447438 -13.447438 1.58828e-05 1.1724075e-05 8.7327498e-06 2.7191576e-05 -13.447438 0 833900 -13.447438 -13.447438 -2.2636382e-06 -2.2308951e-06 -1.6195602e-06 -2.9404593e-06 -13.447438 0 834000 -13.447438 -13.447438 -7.6695694e-10 5.0099793e-09 -2.1639959e-09 -5.1468541e-09 -13.447438 0 834100 -13.447438 -13.447438 -5.230623e-11 -2.1685493e-12 1.1577785e-10 -2.7052799e-10 -13.447438 0 834133 -13.447438 -13.447438 1.0594093e-10 -2.7958144e-11 1.9316332e-10 1.5261762e-10 -13.447438 0 Loop time of 6.90365 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4460736802 -13.4474381611 -13.4474381611 Force two-norm initial, final = 0.178192 8.47916e-13 Force max component initial, final = 0.17472 6.2746e-13 Final line search alpha, max atom move = 1 6.2746e-13 Iterations, force evaluations = 1068 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6569 | 6.6569 | 6.6569 | 0.0 | 96.43 Neigh | 0.041401 | 0.041401 | 0.041401 | 0.0 | 0.60 Comm | 0.053151 | 0.053151 | 0.053151 | 0.0 | 0.77 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.02 Other | | 0.1508 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 834133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834133 -13.437425 -13.437425 15.943239 -1.1429258 -0.035097024 49.007741 -13.437425 0 834200 -13.43853 -13.43853 -0.22819426 -0.97058467 -0.17412614 0.46012802 -13.43853 0 834300 -13.438556 -13.438556 -0.024599464 -0.017906783 -0.028474958 -0.027416651 -13.438556 0 834400 -13.438556 -13.438556 -0.024731994 -0.078554658 -0.012743565 0.017102242 -13.438556 0 834500 -13.438556 -13.438556 0.0014415586 0.0020572011 0.0014506807 0.00081679401 -13.438556 0 834600 -13.438556 -13.438556 -0.0010138699 -0.0015356574 -0.00053343138 -0.00097252101 -13.438556 0 834634 -13.438556 -13.438556 -0.00032055904 -0.000311444 -0.00040060516 -0.00024962795 -13.438556 0 Loop time of 3.20277 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 = -13.4374251883 -13.4385559119 -13.4385559119 Force two-norm initial, final = 0.162313 1.86671e-06 Force max component initial, final = 0.159204 1.30204e-06 Final line search alpha, max atom move = 1 1.30204e-06 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0755 | 3.0755 | 3.0755 | 0.0 | 96.03 Neigh | 0.031041 | 0.031041 | 0.031041 | 0.0 | 0.97 Comm | 0.025784 | 0.025784 | 0.025784 | 0.0 | 0.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.02 Other | | 0.06982 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 834634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834634 -13.437533 -13.437533 1.6558799 0.39471263 -0.60357102 5.1764982 -13.437533 0 834700 -13.437546 -13.437546 0.069611791 0.071244226 0.10874909 0.028842055 -13.437546 0 834800 -13.437547 -13.437547 0.024243441 0.0065445382 0.12323934 -0.057053555 -13.437547 0 834900 -13.437547 -13.437547 0.034085994 0.013231289 0.012834224 0.076192468 -13.437547 0 835000 -13.437547 -13.437547 -0.00077396112 0.0054964717 -0.0050804012 -0.0027379538 -13.437547 0 835100 -13.437547 -13.437547 0.0053194962 0.0074350952 0.0058200662 0.0027033273 -13.437547 0 835200 -13.437547 -13.437547 0.0035469524 0.0036582584 0.0016876205 0.0052949783 -13.437547 0 835300 -13.437547 -13.437547 0.0012861397 -0.0016511496 0.00051025997 0.0049993088 -13.437547 0 835400 -13.437547 -13.437547 8.281718e-05 4.9761793e-05 0.00037032942 -0.00017163967 -13.437547 0 835411 -13.437547 -13.437547 -0.00029905427 -0.00012271679 -0.00045386551 -0.00032058051 -13.437547 0 Loop time of 5.09424 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 = -13.4375332187 -13.4375473924 -13.4375473924 Force two-norm initial, final = 0.0172995 1.8833e-06 Force max component initial, final = 0.0168256 1.47534e-06 Final line search alpha, max atom move = 1 1.47534e-06 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.938 | 4.938 | 4.938 | 0.0 | 96.93 Neigh | 0.0053289 | 0.0053289 | 0.0053289 | 0.0 | 0.10 Comm | 0.037803 | 0.037803 | 0.037803 | 0.0 | 0.74 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.02 Other | | 0.1121 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 835411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835411 -13.428964 -13.428964 13.914958 -1.7367466 0.024921123 43.456698 -13.428964 0 835500 -13.429845 -13.429845 -0.014224057 0.2588747 -0.21035589 -0.091190985 -13.429845 0 835600 -13.429849 -13.429849 -0.0067668046 0.051664983 -0.013045855 -0.058919542 -13.429849 0 835700 -13.429849 -13.429849 -0.018715882 -0.021724901 -0.025568188 -0.0088545561 -13.429849 0 835800 -13.429849 -13.429849 0.003860759 0.0087360978 0.0016518899 0.0011942893 -13.429849 0 835900 -13.429849 -13.429849 -0.0012639531 -0.0013795815 -0.00010387105 -0.0023084067 -13.429849 0 836000 -13.429849 -13.429849 8.92307e-05 -0.0019099076 0.0008558202 0.0013217795 -13.429849 0 836100 -13.429849 -13.429849 0.00010452507 1.8018799e-05 0.00026033747 3.5218952e-05 -13.429849 0 836117 -13.429849 -13.429849 6.4996401e-09 2.4034063e-06 -2.2739884e-06 -1.0991905e-07 -13.429849 0 Loop time of 4.52596 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4289643869 -13.4298493218 -13.4298493218 Force two-norm initial, final = 0.143996 3.49012e-08 Force max component initial, final = 0.14126 8.9109e-09 Final line search alpha, max atom move = 0.5 4.45545e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3558 | 4.3558 | 4.3558 | 0.0 | 96.24 Neigh | 0.033887 | 0.033887 | 0.033887 | 0.0 | 0.75 Comm | 0.035633 | 0.035633 | 0.035633 | 0.0 | 0.79 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.02 Other | | 0.09967 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 35 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 : 836117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836117 -13.422686 -13.422686 11.75991 -2.0286178 0.13635799 37.171991 -13.422686 0 836200 -13.42333 -13.42333 -0.15610935 -0.36781827 -0.1522061 0.051696302 -13.42333 0 836300 -13.423337 -13.423337 0.011989273 -0.024456915 0.023430083 0.036994651 -13.423337 0 836400 -13.423338 -13.423338 0.07365684 0.12689072 -0.0042580642 0.09833786 -13.423338 0 836500 -13.423338 -13.423338 -0.013540123 0.0083547265 -0.020432721 -0.028542374 -13.423338 0 836600 -13.423338 -13.423338 -0.0022229344 -0.0049016613 -0.0016189307 -0.00014821119 -13.423338 0 836700 -13.423338 -13.423338 5.4962907e-05 8.5264417e-05 -8.0782939e-05 0.00016040724 -13.423338 0 836800 -13.423338 -13.423338 4.5639406e-06 6.0526482e-06 3.347283e-06 4.2918905e-06 -13.423338 0 836823 -13.423338 -13.423338 -1.2175217e-10 4.9765721e-08 1.6425256e-08 -6.6556233e-08 -13.423338 0 Loop time of 4.6094 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4226861214 -13.4233382856 -13.4233382856 Force two-norm initial, final = 0.12326 2.60488e-09 Force max component initial, final = 0.120893 4.74782e-10 Final line search alpha, max atom move = 0.5 2.37391e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4432 | 4.4432 | 4.4432 | 0.0 | 96.39 Neigh | 0.02801 | 0.02801 | 0.02801 | 0.0 | 0.61 Comm | 0.036292 | 0.036292 | 0.036292 | 0.0 | 0.79 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.02 Other | | 0.101 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 836823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836823 -13.417514 -13.417514 9.7056413 -2.0143905 0.25409778 30.877217 -13.417514 0 836900 -13.417958 -13.417958 -0.15141889 -0.29986664 0.7363414 -0.89073144 -13.417958 0 837000 -13.417969 -13.417969 0.020767372 -0.0239828 0.071601381 0.014683537 -13.417969 0 837100 -13.417969 -13.417969 -0.064202529 -0.13284532 -0.08544359 0.025681324 -13.417969 0 837200 -13.417969 -13.417969 -0.0055744332 -0.0041102949 -0.0068003321 -0.0058126726 -13.417969 0 837300 -13.417969 -13.417969 -0.0013869985 -0.0050804998 -0.00029653114 0.0012160354 -13.417969 0 837400 -13.417969 -13.417969 0.0056220598 0.010061147 -0.0010207616 0.0078257944 -13.417969 0 837500 -13.417969 -13.417969 0.0020655724 0.0012581067 0.0060749016 -0.0011362912 -13.417969 0 837527 -13.417969 -13.417969 4.1184955e-05 -0.00031063215 0.00029837363 0.00013581338 -13.417969 0 Loop time of 4.51344 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.417514292 -13.4179689954 -13.4179689954 Force two-norm initial, final = 0.102458 1.59223e-06 Force max component initial, final = 0.100466 1.01113e-06 Final line search alpha, max atom move = 1 1.01113e-06 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3593 | 4.3593 | 4.3593 | 0.0 | 96.58 Neigh | 0.021142 | 0.021142 | 0.021142 | 0.0 | 0.47 Comm | 0.034181 | 0.034181 | 0.034181 | 0.0 | 0.76 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.02 Other | | 0.09791 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 837527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837527 -13.413391 -13.413391 7.6102683 -1.9917794 0.15901594 24.663568 -13.413391 0 837600 -13.413678 -13.413678 0.12860527 0.12594752 0.095807014 0.16406126 -13.413678 0 837700 -13.413685 -13.413685 -0.29045853 -0.18399461 -0.5885557 -0.098825289 -13.413685 0 837800 -13.413686 -13.413686 0.039835074 0.1713238 -0.087168502 0.035349928 -13.413686 0 837900 -13.413686 -13.413686 0.0062369263 -0.045436863 0.052012811 0.012134831 -13.413686 0 838000 -13.413686 -13.413686 -1.5920203e-05 -1.4824994e-05 -1.3268771e-05 -1.9666842e-05 -13.413686 0 838100 -13.413686 -13.413686 8.5666553e-06 3.6300389e-05 7.0688913e-07 -1.1307312e-05 -13.413686 0 838200 -13.413686 -13.413686 -3.212541e-07 1.7863896e-07 -6.773337e-07 -4.6506756e-07 -13.413686 0 838240 -13.413686 -13.413686 -1.8273154e-10 1.1930147e-08 -4.985247e-09 -7.4930945e-09 -13.413686 0 Loop time of 4.59135 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.413391425 -13.4136858012 -13.4136858012 Force two-norm initial, final = 0.0819372 3.50575e-10 Force max component initial, final = 0.080279 8.00917e-11 Final line search alpha, max atom move = 0.5 4.00459e-11 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.429 | 4.429 | 4.429 | 0.0 | 96.46 Neigh | 0.026847 | 0.026847 | 0.026847 | 0.0 | 0.58 Comm | 0.034946 | 0.034946 | 0.034946 | 0.0 | 0.76 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.02 Other | | 0.09968 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 838240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838240 -13.410259 -13.410259 5.8342626 -1.5778628 0.24553027 18.83512 -13.410259 0 838300 -13.410429 -13.410429 -0.31214733 0.34370796 -0.068638194 -1.2115117 -13.410429 0 838400 -13.410431 -13.410431 -0.062559287 -0.04802853 -0.21929323 0.079643896 -13.410431 0 838500 -13.410431 -13.410431 -0.040029514 0.033453589 -0.04245444 -0.11108769 -13.410431 0 838600 -13.410432 -13.410432 0.19245712 0.21310848 0.44688359 -0.08262071 -13.410432 0 838700 -13.410432 -13.410432 0.00084375261 0.0074098367 0.0086963075 -0.013574886 -13.410432 0 838800 -13.410432 -13.410432 -1.3464383e-05 0.00088062738 0.00076658332 -0.0016876039 -13.410432 0 838900 -13.410432 -13.410432 5.6561157e-06 2.1174248e-05 1.9274807e-05 -2.3480707e-05 -13.410432 0 838946 -13.410432 -13.410432 1.0811299e-06 8.7151837e-07 1.2850631e-06 1.0868082e-06 -13.410432 0 Loop time of 4.57211 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4102588673 -13.410431865 -13.410431865 Force two-norm initial, final = 0.0625877 2.4702e-08 Force max component initial, final = 0.0613267 6.05112e-09 Final line search alpha, max atom move = 0.5 3.02556e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4209 | 4.4209 | 4.4209 | 0.0 | 96.69 Neigh | 0.013711 | 0.013711 | 0.013711 | 0.0 | 0.30 Comm | 0.034629 | 0.034629 | 0.034629 | 0.0 | 0.76 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.02 Other | | 0.1019 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 838946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838946 -13.408074 -13.408074 4.0869799 -0.98236298 0.17062612 13.072677 -13.408074 0 839000 -13.408158 -13.408158 -0.063094797 0.48802087 0.098163185 -0.77546845 -13.408158 0 839100 -13.408159 -13.408159 0.0079744398 0.0098283023 0.0058913622 0.008203655 -13.408159 0 839200 -13.408159 -13.408159 -0.0085518405 0.0012014184 -0.011741695 -0.015115245 -13.408159 0 839299 -13.408159 -13.408159 -8.0078873e-06 1.8868782e-05 -3.3644258e-05 -9.2481864e-06 -13.408159 0 Loop time of 2.3335 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4080744808 -13.4081594919 -13.4081594919 Force two-norm initial, final = 0.0434167 6.58043e-07 Force max component initial, final = 0.0425747 1.3503e-07 Final line search alpha, max atom move = 0.5 6.75149e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2479 | 2.2479 | 2.2479 | 0.0 | 96.33 Neigh | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.64 Comm | 0.018215 | 0.018215 | 0.018215 | 0.0 | 0.78 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.02 Other | | 0.05194 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 839299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839299 -13.406805 -13.406805 2.3198416 -0.59422516 0.061510194 7.4922398 -13.406805 0 839300 -13.406806 -13.406806 -1.4297677 -1.8029809 -1.6010207 -0.88530144 -13.406806 0 839400 -13.406834 -13.406834 0.10810606 0.059420689 -0.012686047 0.27758353 -13.406834 0 839500 -13.406834 -13.406834 0.011615388 0.0094196814 0.01285369 0.012572795 -13.406834 0 839600 -13.406834 -13.406834 0.0018789452 0.0047950924 0.0030904995 -0.0022487564 -13.406834 0 839700 -13.406834 -13.406834 -0.00066837067 -0.0011719631 -0.00015734702 -0.0006758019 -13.406834 0 839800 -13.406834 -13.406834 -4.8217097e-05 -0.00012027264 2.6763506e-05 -5.1142153e-05 -13.406834 0 839900 -13.406834 -13.406834 -1.3078099e-07 -5.3973657e-07 2.9413997e-07 -1.4674638e-07 -13.406834 0 840000 -13.406834 -13.406834 2.8330644e-09 4.5488951e-09 5.2292778e-10 3.4273702e-09 -13.406834 0 840034 -13.406834 -13.406834 6.6964746e-12 -5.9432219e-11 7.6962783e-11 2.5588604e-12 -13.406834 0 Loop time of 4.82608 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4068048152 -13.406833611 -13.406833611 Force two-norm initial, final = 0.0248977 5.64024e-13 Force max component initial, final = 0.0244048 2.50717e-13 Final line search alpha, max atom move = 0.5 1.25358e-13 Iterations, force evaluations = 735 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6746 | 4.6746 | 4.6746 | 0.0 | 96.86 Neigh | 0.0080152 | 0.0080152 | 0.0080152 | 0.0 | 0.17 Comm | 0.036039 | 0.036039 | 0.036039 | 0.0 | 0.75 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.02 Other | | 0.1065 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 840034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840034 -13.406436 -13.406436 0.58247551 -0.29098654 -0.14998183 2.1883949 -13.406436 0 840100 -13.406438 -13.406438 0.0052106986 0.011308576 0.027490061 -0.023166541 -13.406438 0 840200 -13.406438 -13.406438 -0.0048595326 0.0019262658 -0.0097977091 -0.0067071545 -13.406438 0 840300 -13.406438 -13.406438 0.0099775978 0.0044093079 0.015843155 0.0096803301 -13.406438 0 840400 -13.406438 -13.406438 0.011391229 0.014599128 0.012515194 0.007059364 -13.406438 0 840500 -13.406438 -13.406438 -0.0025347759 -0.002434967 -0.0028731293 -0.0022962315 -13.406438 0 840600 -13.406438 -13.406438 0.00029035545 0.00028704722 0.00024200649 0.00034201265 -13.406438 0 840700 -13.406438 -13.406438 -4.1718626e-05 -2.9362167e-05 -3.4615406e-05 -6.1178305e-05 -13.406438 0 840740 -13.406438 -13.406438 3.8282837e-09 -4.0065413e-07 4.5148029e-07 -3.9341304e-08 -13.406438 0 Loop time of 4.5798 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4064356812 -13.4064381982 -13.4064381982 Force two-norm initial, final = 0.00733026 1.2613e-08 Force max component initial, final = 0.00712907 2.12025e-09 Final line search alpha, max atom move = 0.5 1.06012e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4414 | 4.4414 | 4.4414 | 0.0 | 96.98 Neigh | 0.0023541 | 0.0023541 | 0.0023541 | 0.0 | 0.05 Comm | 0.034258 | 0.034258 | 0.034258 | 0.0 | 0.75 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.02 Other | | 0.1008 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 840740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840740 -13.406962 -13.406962 -0.93032797 0.21104138 -0.045428338 -2.9565969 -13.406962 0 840800 -13.406966 -13.406966 -0.085617388 -0.070199601 -0.12173191 -0.064920655 -13.406966 0 840900 -13.406966 -13.406966 0.012445167 0.0083220126 0.017282269 0.011731219 -13.406966 0 841000 -13.406966 -13.406966 -0.00010126745 -0.00015176234 -0.00011345461 -3.8585406e-05 -13.406966 0 841100 -13.406966 -13.406966 -7.1712116e-08 -5.0683622e-08 -3.5061866e-08 -1.2939086e-07 -13.406966 0 841101 -13.406966 -13.406966 -7.1712116e-08 -5.0683622e-08 -3.5061866e-08 -1.2939086e-07 -13.406966 0 Loop time of 2.29566 on 1 procs for 361 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4069615421 -13.4069660413 -13.4069660413 Force two-norm initial, final = 0.00981331 4.20467e-08 Force max component initial, final = 0.00963188 8.31072e-09 Final line search alpha, max atom move = 0.5 4.15536e-09 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2253 | 2.2253 | 2.2253 | 0.0 | 96.93 Neigh | 0.0023718 | 0.0023718 | 0.0023718 | 0.0 | 0.10 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 0.75 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.02 Other | | 0.05038 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 841101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841101 -13.408379 -13.408379 -2.2989649 0.88809716 -0.014498124 -7.7704937 -13.408379 0 841200 -13.408411 -13.408411 -0.37524419 -0.57086695 -0.49488862 -0.05997701 -13.408411 0 841300 -13.408412 -13.408412 0.031287633 -0.074859894 0.069187613 0.099535181 -13.408412 0 841400 -13.408412 -13.408412 0.031236267 0.062716679 0.024192247 0.0067998772 -13.408412 0 841500 -13.408412 -13.408412 0.0015358822 0.0051537439 -0.0046134449 0.0040673477 -13.408412 0 841600 -13.408412 -13.408412 0.0052173026 0.0017814487 0.0086674054 0.0052030535 -13.408412 0 841700 -13.408412 -13.408412 0.0013673602 0.0031348519 -0.00093081708 0.0018980457 -13.408412 0 841800 -13.408412 -13.408412 -9.7989496e-05 -5.3244673e-05 -0.00023995558 -7.6823406e-07 -13.408412 0 841900 -13.408412 -13.408412 4.9885353e-06 -1.5170257e-05 -3.5357293e-05 6.5493155e-05 -13.408412 0 842000 -13.408412 -13.408412 -1.8082758e-08 -2.359729e-08 -4.5355055e-08 1.4704071e-08 -13.408412 0 842100 -13.408412 -13.408412 -3.2241321e-09 -1.8832004e-09 -3.6580255e-10 -7.4233932e-09 -13.408412 0 842157 -13.408412 -13.408412 -8.4775308e-10 -8.782001e-10 -4.2625811e-10 -1.238801e-09 -13.408412 0 Loop time of 6.7827 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.408379165 -13.4084123854 -13.4084123854 Force two-norm initial, final = 0.0259141 5.15695e-12 Force max component initial, final = 0.0253133 4.03554e-12 Final line search alpha, max atom move = 1 4.03554e-12 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5763 | 6.5763 | 6.5763 | 0.0 | 96.96 Neigh | 0.0050189 | 0.0050189 | 0.0050189 | 0.0 | 0.07 Comm | 0.050332 | 0.050332 | 0.050332 | 0.0 | 0.74 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.02 Other | | 0.1497 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 842157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842157 -13.410718 -13.410718 -3.9703747 0.99859143 -0.12606279 -12.783653 -13.410718 0 842200 -13.4108 -13.4108 -0.053037963 0.29097608 -1.0223633 0.57227338 -13.4108 0 842300 -13.410808 -13.410808 -0.10687026 -0.16209191 -0.17939544 0.020876565 -13.410808 0 842400 -13.410808 -13.410808 -0.0043030009 -0.006889374 0.0023275872 -0.0083472158 -13.410808 0 842500 -13.410808 -13.410808 -0.00037694935 -0.0002868305 0.00039391494 -0.0012379325 -13.410808 0 842600 -13.410808 -13.410808 -2.180601e-05 -0.00012248835 2.319323e-05 3.3877091e-05 -13.410808 0 842700 -13.410808 -13.410808 -3.1192771e-07 5.7334264e-06 2.7740764e-06 -9.4432859e-06 -13.410808 0 842800 -13.410808 -13.410808 2.6761671e-07 4.537208e-07 -4.1827888e-07 7.6740823e-07 -13.410808 0 842900 -13.410808 -13.410808 1.4103605e-08 2.0998206e-08 2.3055453e-08 -1.7428433e-09 -13.410808 0 843000 -13.410808 -13.410808 1.4162723e-08 1.0997946e-08 1.7704235e-08 1.3785988e-08 -13.410808 0 843089 -13.410808 -13.410808 7.9754969e-10 1.1402621e-09 3.6037205e-10 8.9201487e-10 -13.410808 0 Loop time of 5.95932 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4107176775 -13.4108076301 -13.4108076301 Force two-norm initial, final = 0.042476 5.08459e-12 Force max component initial, final = 0.0416398 3.71342e-12 Final line search alpha, max atom move = 1 3.71342e-12 Iterations, force evaluations = 932 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.773 | 5.773 | 5.773 | 0.0 | 96.87 Neigh | 0.011347 | 0.011347 | 0.011347 | 0.0 | 0.19 Comm | 0.044063 | 0.044063 | 0.044063 | 0.0 | 0.74 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.02 Other | | 0.1298 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843089 -13.414015 -13.414015 -5.5356375 1.3254437 -0.18542484 -17.746932 -13.414015 0 843100 -13.41414 -13.41414 -1.2427033 0.60500607 -2.2478176 -2.0852983 -13.41414 0 843200 -13.414184 -13.414184 -0.1581151 0.090597522 -0.52870068 -0.036242155 -13.414184 0 843300 -13.414187 -13.414187 -0.050538686 -0.25027937 0.22940752 -0.13074421 -13.414187 0 843400 -13.414188 -13.414188 0.22718053 0.32630712 0.32051413 0.034720345 -13.414188 0 843500 -13.41419 -13.41419 0.052230459 0.096294556 0.029132776 0.031264046 -13.41419 0 843600 -13.41419 -13.41419 -0.022592057 -0.025127866 -0.033295771 -0.0093525351 -13.41419 0 843700 -13.41419 -13.41419 0.00066200446 0.00055985334 0.00085235546 0.00057380459 -13.41419 0 843800 -13.41419 -13.41419 1.915127e-07 4.9217097e-05 -2.7947539e-05 -2.069502e-05 -13.41419 0 Loop time of 4.61985 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4140153411 -13.4141904939 -13.4141904939 Force two-norm initial, final = 0.0589378 2.08058e-07 Force max component initial, final = 0.0577961 1.60241e-07 Final line search alpha, max atom move = 0.5 8.01203e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.461 | 4.461 | 4.461 | 0.0 | 96.56 Neigh | 0.022158 | 0.022158 | 0.022158 | 0.0 | 0.48 Comm | 0.035218 | 0.035218 | 0.035218 | 0.0 | 0.76 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.02 Other | | 0.1005 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 843800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843800 -13.418317 -13.418317 -7.0026168 1.6224073 -0.092575669 -22.537682 -13.418317 0 843900 -13.4186 -13.4186 0.33083838 1.1438525 0.29910844 -0.45044581 -13.4186 0 844000 -13.418605 -13.418605 0.02193763 -0.078654397 0.029847184 0.1146201 -13.418605 0 844100 -13.418606 -13.418606 0.043117557 0.1162668 -0.06293743 0.076023299 -13.418606 0 844200 -13.418606 -13.418606 -0.0051446342 -0.0089257789 -0.0058924191 -0.00061570439 -13.418606 0 844300 -13.418606 -13.418606 0.011876618 0.015515609 0.01211432 0.0079999263 -13.418606 0 844400 -13.418606 -13.418606 -0.00017776344 -0.00038066895 -6.9557203e-05 -8.3064174e-05 -13.418606 0 844494 -13.418606 -13.418606 -1.1168828e-05 1.7967518e-05 1.2038006e-05 -6.351201e-05 -13.418606 0 Loop time of 4.54667 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4183172989 -13.4186059659 -13.4186059659 Force two-norm initial, final = 0.0748266 2.97404e-07 Force max component initial, final = 0.0733794 2.06785e-07 Final line search alpha, max atom move = 1 2.06785e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3862 | 4.3862 | 4.3862 | 0.0 | 96.47 Neigh | 0.024619 | 0.024619 | 0.024619 | 0.0 | 0.54 Comm | 0.034893 | 0.034893 | 0.034893 | 0.0 | 0.77 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.02 Other | | 0.1 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 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 : 844494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844494 -13.423683 -13.423683 -8.5538527 1.7568314 -0.18260141 -27.235788 -13.423683 0 844500 -13.423968 -13.423968 1.1726153 2.3303052 1.2230259 -0.035485264 -13.423968 0 844600 -13.424109 -13.424109 0.31791262 0.3046722 0.44466784 0.20439782 -13.424109 0 844700 -13.424113 -13.424113 -0.1935279 -0.043574783 -0.13852482 -0.3984841 -13.424113 0 844800 -13.424114 -13.424114 0.045565884 -0.13369664 -0.023827649 0.29422194 -13.424114 0 844900 -13.424115 -13.424115 0.0066313197 0.019875598 0.03142677 -0.03140841 -13.424115 0 845000 -13.424115 -13.424115 -0.0015931253 0.0017435253 0.002821854 -0.0093447553 -13.424115 0 845100 -13.424115 -13.424115 -0.0027295771 0.013679673 -0.0093717358 -0.012496668 -13.424115 0 845200 -13.424115 -13.424115 0.0053211474 0.0066792686 0.0069229789 0.0023611948 -13.424115 0 845212 -13.424115 -13.424115 -1.5401842e-06 2.8861176e-05 1.8787434e-05 -5.2269163e-05 -13.424115 0 Loop time of 4.66264 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4236831272 -13.4241147049 -13.4241147049 Force two-norm initial, final = 0.0903804 8.77174e-07 Force max component initial, final = 0.0886472 1.73137e-07 Final line search alpha, max atom move = 0.5 8.65686e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4913 | 4.4913 | 4.4913 | 0.0 | 96.33 Neigh | 0.032023 | 0.032023 | 0.032023 | 0.0 | 0.69 Comm | 0.036436 | 0.036436 | 0.036436 | 0.0 | 0.78 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.02 Other | | 0.1018 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48079 ave 48079 max 48079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48079 Ave neighs/atom = 414.474 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845212 -13.430171 -13.430171 -10.215152 1.5755348 -0.28118397 -31.939808 -13.430171 0 845300 -13.430771 -13.430771 -0.12590709 -0.46333888 -0.0025701126 0.088187731 -13.430771 0 845400 -13.430774 -13.430774 -0.07039058 -0.14663919 -0.013001144 -0.051531409 -13.430774 0 845500 -13.430775 -13.430775 -0.23506831 -0.2444269 -0.38163063 -0.079147416 -13.430775 0 845600 -13.430777 -13.430777 -0.0061252373 0.011725984 -0.024412655 -0.0056890415 -13.430777 0 845700 -13.430777 -13.430777 -0.003385583 -0.0057221847 0.0031081429 -0.0075427073 -13.430777 0 845800 -13.430777 -13.430777 0.0011990021 0.0033617885 -0.0065297336 0.0067649514 -13.430777 0 845900 -13.430777 -13.430777 9.2846284e-05 0.00058285446 -1.7444181e-05 -0.00028687143 -13.430777 0 845933 -13.430777 -13.430777 6.9358667e-07 -6.3347388e-06 -1.6367437e-05 2.4782936e-05 -13.430777 0 Loop time of 4.72614 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4301714175 -13.4307768683 -13.4307768683 Force two-norm initial, final = 0.105888 7.17931e-07 Force max component initial, final = 0.103917 1.43077e-07 Final line search alpha, max atom move = 0.5 7.15384e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5559 | 4.5559 | 4.5559 | 0.0 | 96.40 Neigh | 0.028353 | 0.028353 | 0.028353 | 0.0 | 0.60 Comm | 0.036688 | 0.036688 | 0.036688 | 0.0 | 0.78 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.02 Other | | 0.1041 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 845933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845933 -13.437828 -13.437828 -11.680793 1.2799562 -0.039534887 -36.282802 -13.437828 0 846000 -13.438599 -13.438599 -0.20526186 -0.3058728 -0.26627112 -0.043641652 -13.438599 0 846100 -13.438629 -13.438629 -0.0097575935 -0.0056022226 -0.007924151 -0.015746407 -13.438629 0 846200 -13.43863 -13.43863 0.0060037812 -0.0042504692 0.026353304 -0.0040914913 -13.43863 0 846300 -13.43863 -13.43863 0.013982555 0.020740881 0.0039241576 0.017282626 -13.43863 0 846400 -13.43863 -13.43863 0.0018431025 -0.00048646619 0.001373992 0.0046417817 -13.43863 0 846500 -13.43863 -13.43863 1.6443153e-06 -6.0829874e-05 1.6277299e-05 4.9485521e-05 -13.43863 0 846600 -13.43863 -13.43863 3.0493597e-08 -5.8132245e-07 -5.9833837e-07 1.2711416e-06 -13.43863 0 846665 -13.43863 -13.43863 -1.011006e-07 -5.8145074e-08 3.5764197e-07 -6.0279869e-07 -13.43863 0 Loop time of 4.65554 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4378283103 -13.438629552 -13.438629552 Force two-norm initial, final = 0.120211 2.74466e-09 Force max component initial, final = 0.117993 1.96035e-09 Final line search alpha, max atom move = 0.5 9.80173e-10 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4869 | 4.4869 | 4.4869 | 0.0 | 96.38 Neigh | 0.028998 | 0.028998 | 0.028998 | 0.0 | 0.62 Comm | 0.036302 | 0.036302 | 0.036302 | 0.0 | 0.78 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.02 Other | | 0.1024 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 846665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846665 -13.446658 -13.446658 -13.135232 0.68383913 0.15142326 -40.240959 -13.446658 0 846700 -13.447564 -13.447564 0.22395905 -1.8070851 1.6584084 0.82055384 -13.447564 0 846800 -13.447665 -13.447665 0.016249178 0.024164308 -0.020437163 0.045020387 -13.447665 0 846900 -13.447668 -13.447668 0.024084768 0.15186339 -0.060145278 -0.019463809 -13.447668 0 847000 -13.447668 -13.447668 -0.0019830444 -0.011926766 0.0040215317 0.0019561013 -13.447668 0 847100 -13.447668 -13.447668 -7.5247771e-05 0.00024178755 0.0003952317 -0.00086276256 -13.447668 0 847200 -13.447668 -13.447668 5.8356275e-05 2.3937062e-05 4.7112819e-05 0.00010401895 -13.447668 0 847300 -13.447668 -13.447668 -2.3740963e-06 -3.5156479e-06 -3.0637214e-06 -5.4291963e-07 -13.447668 0 847386 -13.447668 -13.447668 7.2865005e-10 -9.2426584e-09 -3.4769757e-09 1.4905584e-08 -13.447668 0 Loop time of 4.64237 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4466580065 -13.4476682568 -13.4476682568 Force two-norm initial, final = 0.133258 4.64785e-10 Force max component initial, final = 0.130797 1.03699e-10 Final line search alpha, max atom move = 0.5 5.18495e-11 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4537 | 4.4537 | 4.4537 | 0.0 | 95.94 Neigh | 0.049523 | 0.049523 | 0.049523 | 0.0 | 1.07 Comm | 0.037319 | 0.037319 | 0.037319 | 0.0 | 0.80 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.02 Other | | 0.1009 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 847386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847386 -13.456595 -13.456595 -14.544319 -0.40531475 0.43533533 -43.662978 -13.456595 0 847400 -13.45747 -13.45747 -7.2235039 -1.8087776 1.1953762 -21.05711 -13.45747 0 847500 -13.457795 -13.457795 -1.1580697 -2.582518 0.87523368 -1.7669249 -13.457795 0 847600 -13.457805 -13.457805 0.046748278 0.017602502 0.072895522 0.04974681 -13.457805 0 847700 -13.457805 -13.457805 0.0050506761 0.0026940596 0.0056204384 0.0068375303 -13.457805 0 847800 -13.457805 -13.457805 -0.00070420798 -0.0031103851 0.0016707344 -0.00067297324 -13.457805 0 847900 -13.457805 -13.457805 -1.8168798e-06 -3.6864695e-06 -3.8291061e-07 -1.3812592e-06 -13.457805 0 848000 -13.457805 -13.457805 -6.099366e-07 -3.3210745e-07 -9.2597542e-07 -5.7172692e-07 -13.457805 0 848100 -13.457805 -13.457805 -3.8035797e-08 -9.2082997e-09 -1.7683618e-08 -8.7215473e-08 -13.457805 0 848200 -13.457805 -13.457805 -2.0279041e-09 -2.3119587e-09 6.9037994e-10 -4.4621336e-09 -13.457805 0 848261 -13.457805 -13.457805 7.9481607e-12 5.575586e-12 -1.4510976e-11 3.2779872e-11 -13.457805 0 Loop time of 5.88857 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4565949499 -13.4578047545 -13.4578047545 Force two-norm initial, final = 0.144552 2.03629e-13 Force max component initial, final = 0.141838 1.06489e-13 Final line search alpha, max atom move = 1 1.06489e-13 Iterations, force evaluations = 875 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6508 | 5.6508 | 5.6508 | 0.0 | 95.96 Neigh | 0.060646 | 0.060646 | 0.060646 | 0.0 | 1.03 Comm | 0.046932 | 0.046932 | 0.046932 | 0.0 | 0.80 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.02 Other | | 0.129 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 848261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848261 -13.467406 -13.467406 -15.280415 -1.652146 1.0828983 -45.271998 -13.467406 0 848300 -13.468663 -13.468663 -1.0099103 -0.38911831 -1.7258309 -0.91478178 -13.468663 0 848400 -13.468744 -13.468744 0.011954845 0.17003308 -0.18006987 0.04590132 -13.468744 0 848500 -13.468747 -13.468747 -0.12775925 -0.13793393 -0.14762767 -0.097716159 -13.468747 0 848600 -13.468747 -13.468747 -0.015225851 -0.0080221955 -0.031266722 -0.0063886356 -13.468747 0 848700 -13.468747 -13.468747 -0.01861833 -0.0070769627 -0.011877774 -0.036900254 -13.468747 0 848800 -13.468747 -13.468747 0.00013972296 -0.0026669836 0.00040977984 0.0026763727 -13.468747 0 848900 -13.468747 -13.468747 6.9478114e-05 0.00010710848 -4.7962722e-05 0.00014928858 -13.468747 0 848992 -13.468747 -13.468747 2.0765876e-07 -6.8091409e-06 -4.0993943e-06 1.1531511e-05 -13.468747 0 Loop time of 4.72942 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4674062814 -13.4687474065 -13.4687474065 Force two-norm initial, final = 0.150032 8.47872e-08 Force max component initial, final = 0.146975 3.74394e-08 Final line search alpha, max atom move = 0.5 1.87197e-08 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5529 | 4.5529 | 4.5529 | 0.0 | 96.27 Neigh | 0.036668 | 0.036668 | 0.036668 | 0.0 | 0.78 Comm | 0.036655 | 0.036655 | 0.036655 | 0.0 | 0.78 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.02 Other | | 0.1023 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 848992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848992 -13.478585 -13.478585 -15.413013 -3.5743221 2.1195474 -44.784264 -13.478585 0 849000 -13.479478 -13.479478 1.2292978 1.0338887 0.92927233 1.7247323 -13.479478 0 849100 -13.47992 -13.47992 0.076696646 0.14326464 0.043675565 0.043149737 -13.47992 0 849200 -13.479932 -13.479932 0.096668788 0.055675084 0.0426253 0.19170598 -13.479932 0 849300 -13.479932 -13.479932 0.033030373 0.055980711 0.057366225 -0.014255818 -13.479932 0 849400 -13.479932 -13.479932 0.053909131 0.055352787 0.11083588 -0.004461277 -13.479932 0 849500 -13.479932 -13.479932 -0.00027282102 -0.00023880374 -0.00026807733 -0.00031158197 -13.479932 0 849530 -13.479932 -13.479932 0.00070646223 0.001985521 0.00049122419 -0.00035735848 -13.479932 0 Loop time of 3.5727 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.478585493 -13.4799320375 -13.4799320375 Force two-norm initial, final = 0.148915 6.74869e-06 Force max component initial, final = 0.1453 6.43724e-06 Final line search alpha, max atom move = 1 6.43724e-06 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.435 | 3.435 | 3.435 | 0.0 | 96.15 Neigh | 0.032046 | 0.032046 | 0.032046 | 0.0 | 0.90 Comm | 0.027834 | 0.027834 | 0.027834 | 0.0 | 0.78 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.02 Other | | 0.07708 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 849530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849530 -13.489269 -13.489269 -14.379223 -5.6790625 3.6262722 -41.084879 -13.489269 0 849600 -13.490392 -13.490392 0.29349082 0.38047186 0.2426638 0.25733679 -13.490392 0 849700 -13.490417 -13.490417 -0.038845127 -0.073906075 -0.037626557 -0.0050027488 -13.490417 0 849800 -13.490417 -13.490417 -0.029462687 0.085941494 -0.033044644 -0.14128491 -13.490417 0 849900 -13.490417 -13.490417 -0.0021645615 -0.0013895943 -0.0020565592 -0.0030475309 -13.490417 0 850000 -13.490417 -13.490417 0.00022197907 0.00013638217 0.0004405617 8.8993325e-05 -13.490417 0 850100 -13.490417 -13.490417 -6.536258e-07 6.1860616e-07 -2.989342e-06 4.0985841e-07 -13.490417 0 850200 -13.490417 -13.490417 -1.0817027e-07 6.754877e-08 -2.0550928e-07 -1.8655031e-07 -13.490417 0 850294 -13.490417 -13.490417 2.5541823e-09 3.172896e-09 3.2294342e-09 1.2602169e-09 -13.490417 0 Loop time of 4.98093 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4892691309 -13.4904169904 -13.4904169904 Force two-norm initial, final = 0.137818 1.68802e-11 Force max component initial, final = 0.133216 1.04652e-11 Final line search alpha, max atom move = 1 1.04652e-11 Iterations, force evaluations = 764 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7876 | 4.7876 | 4.7876 | 0.0 | 96.12 Neigh | 0.046257 | 0.046257 | 0.046257 | 0.0 | 0.93 Comm | 0.038819 | 0.038819 | 0.038819 | 0.0 | 0.78 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.02 Other | | 0.1072 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48301 ave 48301 max 48301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48301 Ave neighs/atom = 416.388 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850294 -13.498183 -13.498183 -12.011822 -8.0677579 5.413733 -33.381441 -13.498183 0 850300 -13.498677 -13.498677 -7.5744492 -7.9862131 -7.315313 -7.4218215 -13.498677 0 850400 -13.498912 -13.498912 -0.49412108 -5.117329 0.93182329 2.7031425 -13.498912 0 850500 -13.498937 -13.498937 -0.028641728 0.05629677 0.031046212 -0.17326816 -13.498937 0 850600 -13.498938 -13.498938 -0.040217955 -0.025802035 -0.0465149 -0.048336929 -13.498938 0 850700 -13.498938 -13.498938 -0.00063851748 -0.0004775688 -0.00041351356 -0.0010244701 -13.498938 0 850800 -13.498938 -13.498938 -1.2555696e-05 -3.3141712e-05 1.949214e-06 -6.4745909e-06 -13.498938 0 850900 -13.498938 -13.498938 2.2988545e-09 -8.7597564e-08 1.3491345e-08 8.1002783e-08 -13.498938 0 850972 -13.498938 -13.498938 -4.9987331e-09 -8.0397212e-09 -1.672403e-09 -5.2840752e-09 -13.498938 0 Loop time of 4.37459 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 = -13.4981831752 -13.4989377121 -13.4989377121 Force two-norm initial, final = 0.114951 3.50873e-11 Force max component initial, final = 0.10818 2.60441e-11 Final line search alpha, max atom move = 1 2.60441e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1933 | 4.1933 | 4.1933 | 0.0 | 95.86 Neigh | 0.050007 | 0.050007 | 0.050007 | 0.0 | 1.14 Comm | 0.03535 | 0.03535 | 0.03535 | 0.0 | 0.81 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.02 Other | | 0.09498 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 850972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850972 -13.504 -13.504 -7.7853188 -9.9725309 7.7683777 -21.151803 -13.504 0 851000 -13.504272 -13.504272 0.15570711 -0.090165943 0.038785258 0.518502 -13.504272 0 851100 -13.504303 -13.504303 -0.023484755 0.0079551396 0.047227363 -0.12563677 -13.504303 0 851200 -13.504303 -13.504303 0.0090695993 -0.04608512 0.089186681 -0.015892763 -13.504303 0 851300 -13.504303 -13.504303 -0.04544625 -0.081414541 -0.054571477 -0.0003527338 -13.504303 0 851400 -13.504303 -13.504303 -0.00020539942 -8.5850588e-05 -0.00094096966 0.00041062199 -13.504303 0 851500 -13.504303 -13.504303 -0.00014306511 -0.0006524118 -2.6626951e-05 0.00024984342 -13.504303 0 851600 -13.504303 -13.504303 -0.00014543742 -9.575568e-05 -0.00021158666 -0.00012896991 -13.504303 0 851678 -13.504303 -13.504303 1.3682308e-09 3.5732958e-08 -7.9880738e-08 4.8252472e-08 -13.504303 0 Loop time of 4.67749 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5040001698 -13.504303007 -13.504303007 Force two-norm initial, final = 0.0811602 9.78048e-09 Force max component initial, final = 0.0685186 2.26422e-09 Final line search alpha, max atom move = 0.5 1.13211e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5068 | 4.5068 | 4.5068 | 0.0 | 96.35 Neigh | 0.031812 | 0.031812 | 0.031812 | 0.0 | 0.68 Comm | 0.036032 | 0.036032 | 0.036032 | 0.0 | 0.77 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.02 Other | | 0.1019 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 34 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 : 851678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851678 -13.505958 -13.505958 -2.7609109 -11.419345 10.243912 -7.1073001 -13.505958 0 851700 -13.505992 -13.505992 -0.14467061 -0.96969201 1.3909933 -0.85531309 -13.505992 0 851800 -13.505996 -13.505996 -0.015492535 -0.1963022 -0.044648522 0.19447312 -13.505996 0 851900 -13.505996 -13.505996 0.034121137 0.035827258 0.044816566 0.021719587 -13.505996 0 852000 -13.505996 -13.505996 -0.044757635 -0.033803842 -0.020949956 -0.079519108 -13.505996 0 852100 -13.505997 -13.505997 0.0092841626 0.0098157639 0.018015836 2.0887647e-05 -13.505997 0 852200 -13.505997 -13.505997 0.0015769864 -0.00080351051 0.0054008487 0.00013362112 -13.505997 0 852300 -13.505997 -13.505997 -0.00023310818 -6.2792033e-05 -0.00062432407 -1.2208454e-05 -13.505997 0 852400 -13.505997 -13.505997 7.1206808e-05 -9.3272067e-05 0.00018507527 0.00012181722 -13.505997 0 852465 -13.505997 -13.505997 -3.9977318e-07 6.7130372e-07 1.8531656e-07 -2.0559398e-06 -13.505997 0 Loop time of 5.19469 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5059579351 -13.5059965084 -13.5059965084 Force two-norm initial, final = 0.0549581 1.45474e-08 Force max component initial, final = 0.036982 6.65838e-09 Final line search alpha, max atom move = 0.5 3.32919e-09 Iterations, force evaluations = 787 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0345 | 5.0345 | 5.0345 | 0.0 | 96.92 Neigh | 0.0078638 | 0.0078638 | 0.0078638 | 0.0 | 0.15 Comm | 0.038241 | 0.038241 | 0.038241 | 0.0 | 0.74 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.02 Other | | 0.113 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 852465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852465 -13.504412 -13.504412 2.3400063 -10.757364 11.293556 6.4838265 -13.504412 0 852500 -13.504444 -13.504444 -0.042346352 -0.10359482 -0.21254774 0.18910351 -13.504444 0 852600 -13.504447 -13.504447 0.11119175 0.11959803 0.13888531 0.075091901 -13.504447 0 852700 -13.504447 -13.504447 -0.010225226 -0.034055496 3.105362e-05 0.0033487657 -13.504447 0 852800 -13.504447 -13.504447 -0.0020086869 -0.008086704 0.0003351831 0.0017254603 -13.504447 0 852900 -13.504447 -13.504447 0.0023916486 0.00092517547 0.0016117704 0.004638 -13.504447 0 853000 -13.504447 -13.504447 -0.0017997537 -0.0015315494 -0.0016891858 -0.002178526 -13.504447 0 853008 -13.504447 -13.504447 0.0016260389 0.0013390567 0.0010696896 0.0024693705 -13.504447 0 Loop time of 3.49209 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 = -13.5044122852 -13.504447488 -13.504447488 Force two-norm initial, final = 0.0548914 1.09467e-05 Force max component initial, final = 0.0365715 7.99627e-06 Final line search alpha, max atom move = 1 7.99627e-06 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3835 | 3.3835 | 3.3835 | 0.0 | 96.89 Neigh | 0.0053763 | 0.0053763 | 0.0053763 | 0.0 | 0.15 Comm | 0.026067 | 0.026067 | 0.026067 | 0.0 | 0.75 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.02 Other | | 0.07638 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 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 : 853008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853008 -13.500587 -13.500587 6.153778 -9.3725153 11.448634 16.385216 -13.500587 0 853100 -13.500739 -13.500739 0.26029219 0.68747033 0.015534822 0.077871412 -13.500739 0 853200 -13.500746 -13.500746 0.082725676 0.09707112 0.082554059 0.068551848 -13.500746 0 853300 -13.500746 -13.500746 0.071677101 0.069702412 0.08575267 0.059576222 -13.500746 0 853400 -13.500746 -13.500746 0.023524924 0.021396302 0.030223457 0.018955013 -13.500746 0 853500 -13.500746 -13.500746 0.0017885511 0.0038197407 0.0007266647 0.00081924774 -13.500746 0 853587 -13.500746 -13.500746 -0.0011418939 -0.0019212172 -0.0017351054 0.00023064087 -13.500746 0 Loop time of 3.7965 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 = -13.5005866907 -13.5007456469 -13.5007456469 Force two-norm initial, final = 0.0723595 8.562e-06 Force max component initial, final = 0.0530634 6.22444e-06 Final line search alpha, max atom move = 1 6.22444e-06 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6767 | 3.6767 | 3.6767 | 0.0 | 96.84 Neigh | 0.0076959 | 0.0076959 | 0.0076959 | 0.0 | 0.20 Comm | 0.028195 | 0.028195 | 0.028195 | 0.0 | 0.74 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.02 Other | | 0.08315 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48331 ave 48331 max 48331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48331 Ave neighs/atom = 416.647 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 : 853587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853587 -13.495823 -13.495823 7.6998158 -8.3346197 10.731489 20.702578 -13.495823 0 853600 -13.496021 -13.496021 0.38182346 -0.34789757 1.7323563 -0.23898837 -13.496021 0 853700 -13.496061 -13.496061 -0.044906009 -0.66016227 0.21873373 0.30671051 -13.496061 0 853800 -13.496068 -13.496068 0.23171712 0.17393521 0.0023282098 0.51888794 -13.496068 0 853900 -13.496069 -13.496069 0.051446871 0.16746983 -0.16185367 0.14872445 -13.496069 0 854000 -13.49607 -13.49607 -0.029116358 -0.036239286 -0.039261481 -0.011848307 -13.49607 0 854100 -13.49607 -13.49607 0.011951315 0.0063421114 0.01534443 0.014167405 -13.49607 0 854200 -13.49607 -13.49607 -0.0044681156 -0.0063519409 0.0041691266 -0.011221533 -13.49607 0 854300 -13.49607 -13.49607 -0.0080128738 -0.018556121 -0.0019117798 -0.0035707205 -13.49607 0 854400 -13.49607 -13.49607 -0.00028241862 7.7835269e-05 -0.00074691798 -0.00017817315 -13.49607 0 854500 -13.49607 -13.49607 -0.00019468221 -0.00058444451 0.00035586412 -0.00035546624 -13.49607 0 854600 -13.49607 -13.49607 -0.00030956516 -0.00049784994 -0.00059982462 0.00016897909 -13.49607 0 854644 -13.49607 -13.49607 -8.9846011e-07 -1.2341272e-06 -7.8650761e-07 -6.7474548e-07 -13.49607 0 Loop time of 6.96938 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4958232955 -13.4960696196 -13.4960696196 Force two-norm initial, final = 0.0814548 1.67791e-07 Force max component initial, final = 0.0670573 3.69727e-08 Final line search alpha, max atom move = 0.5 1.84863e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7459 | 6.7459 | 6.7459 | 0.0 | 96.79 Neigh | 0.019389 | 0.019389 | 0.019389 | 0.0 | 0.28 Comm | 0.051243 | 0.051243 | 0.051243 | 0.0 | 0.74 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.02 Other | | 0.1515 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48297 ave 48297 max 48297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48297 Ave neighs/atom = 416.353 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 : 854644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854644 -13.491081 -13.491081 7.9131924 -6.6731887 9.4045786 21.008187 -13.491081 0 854700 -13.491325 -13.491325 -0.22402979 0.17063775 -0.66869549 -0.17403163 -13.491325 0 854800 -13.491332 -13.491332 0.03576058 0.23248514 -0.41458291 0.28937951 -13.491332 0 854900 -13.491333 -13.491333 0.14174535 0.072343124 0.18921928 0.16367365 -13.491333 0 855000 -13.491333 -13.491333 0.03852315 -0.016051787 0.050162037 0.081459198 -13.491333 0 855100 -13.491333 -13.491333 -0.0023853135 0.019468112 -0.024237959 -0.0023860938 -13.491333 0 855200 -13.491333 -13.491333 0.00034035079 -0.00062519429 0.0067705185 -0.0051242718 -13.491333 0 855300 -13.491333 -13.491333 -0.00012385419 -0.0024720538 -0.00059665559 0.0026971468 -13.491333 0 855400 -13.491333 -13.491333 -6.616785e-05 -6.9864261e-05 -4.2708939e-05 -8.5930348e-05 -13.491333 0 855500 -13.491333 -13.491333 -1.4121782e-05 -4.1258252e-05 -3.5565253e-06 2.4494302e-06 -13.491333 0 855600 -13.491333 -13.491333 -3.5281733e-06 1.1010081e-05 -1.6684401e-05 -4.9101997e-06 -13.491333 0 855700 -13.491333 -13.491333 -2.5596085e-09 -3.7777888e-08 -8.351812e-09 3.8450875e-08 -13.491333 0 855706 -13.491333 -13.491333 9.9308707e-09 -1.2641247e-06 1.6492388e-06 -3.5532149e-07 -13.491333 0 Loop time of 7.0355 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4910807675 -13.4913331469 -13.4913331469 Force two-norm initial, final = 0.0789675 7.52221e-09 Force max component initial, final = 0.0680627 5.34405e-09 Final line search alpha, max atom move = 0.5 2.67202e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8086 | 6.8086 | 6.8086 | 0.0 | 96.77 Neigh | 0.020018 | 0.020018 | 0.020018 | 0.0 | 0.28 Comm | 0.052107 | 0.052107 | 0.052107 | 0.0 | 0.74 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.02 Other | | 0.1533 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48321 ave 48321 max 48321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48321 Ave neighs/atom = 416.56 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 : 855706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855706 -13.48693 -13.48693 6.8898193 -5.2673502 7.3870651 18.549743 -13.48693 0 855800 -13.487125 -13.487125 0.60164023 1.1073093 0.86533611 -0.16772468 -13.487125 0 855900 -13.487127 -13.487127 0.049457964 0.029961754 0.067639689 0.050772451 -13.487127 0 856000 -13.487127 -13.487127 0.007471654 0.01429459 -0.068758668 0.07687904 -13.487127 0 856100 -13.487127 -13.487127 0.023628163 0.017850076 0.017908699 0.035125715 -13.487127 0 856200 -13.487127 -13.487127 0.00046334939 0.0018909135 0.00030083227 -0.0008016976 -13.487127 0 856204 -13.487127 -13.487127 3.7659845e-05 2.3777309e-05 8.3188687e-05 6.0135395e-06 -13.487127 0 Loop time of 3.26068 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4869298266 -13.4871266142 -13.4871266142 Force two-norm initial, final = 0.0681169 4.48433e-07 Force max component initial, final = 0.0601124 2.69624e-07 Final line search alpha, max atom move = 0.5 1.34812e-07 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1333 | 3.1333 | 3.1333 | 0.0 | 96.09 Neigh | 0.031052 | 0.031052 | 0.031052 | 0.0 | 0.95 Comm | 0.025627 | 0.025627 | 0.025627 | 0.0 | 0.79 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.02 Other | | 0.07008 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 856204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856204 -13.483682 -13.483682 5.6857588 -3.5971635 5.755409 14.899031 -13.483682 0 856300 -13.483806 -13.483806 -0.0664063 -0.097956831 0.013185703 -0.11444777 -13.483806 0 856400 -13.483806 -13.483806 -0.10091335 -0.18261428 -0.22474623 0.10462046 -13.483806 0 856500 -13.483806 -13.483806 -0.011604195 -0.0062803563 -0.002780565 -0.025751663 -13.483806 0 856600 -13.483806 -13.483806 -0.00011942429 0.0012432319 -0.017960485 0.016358981 -13.483806 0 856700 -13.483806 -13.483806 -0.0010707226 -0.00056941029 -0.00059295589 -0.0020498015 -13.483806 0 856800 -13.483806 -13.483806 0.00090115406 0.00094919541 0.0017056911 4.8575659e-05 -13.483806 0 856900 -13.483806 -13.483806 -5.9394762e-06 -9.1583881e-05 -0.00033305866 0.00040682411 -13.483806 0 856915 -13.483806 -13.483806 8.6525153e-07 1.0616348e-05 -9.5664532e-06 1.5458601e-06 -13.483806 0 Loop time of 4.64811 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4836815838 -13.4838063464 -13.4838063464 Force two-norm initial, final = 0.0540065 1.31114e-07 Force max component initial, final = 0.0482921 3.44189e-08 Final line search alpha, max atom move = 0.5 1.72095e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5018 | 4.5018 | 4.5018 | 0.0 | 96.85 Neigh | 0.0088966 | 0.0088966 | 0.0088966 | 0.0 | 0.19 Comm | 0.034611 | 0.034611 | 0.034611 | 0.0 | 0.74 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.02 Other | | 0.1019 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 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 : 856915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856915 -13.481501 -13.481501 3.7429554 -2.2753223 3.5483097 9.9558789 -13.481501 0 857000 -13.481557 -13.481557 -0.070492771 -0.35690401 -0.19423823 0.33966393 -13.481557 0 857100 -13.481558 -13.481558 -0.020943189 0.0073274187 -0.079996349 0.0098393625 -13.481558 0 857200 -13.481558 -13.481558 -0.011910788 0.0064933584 -0.047207537 0.0049818146 -13.481558 0 857300 -13.481558 -13.481558 0.0011855134 -0.033083786 -0.025596925 0.062237251 -13.481558 0 857400 -13.481558 -13.481558 0.0055623717 0.014725351 0.0049080101 -0.0029462465 -13.481558 0 857500 -13.481558 -13.481558 -0.00094231125 -0.001637549 -0.00067764063 -0.00051174408 -13.481558 0 857600 -13.481558 -13.481558 0.00037806917 0.00051279916 0.00028955703 0.00033185131 -13.481558 0 857700 -13.481558 -13.481558 -0.00011388117 -0.0001428622 -8.9900246e-05 -0.00010888105 -13.481558 0 857800 -13.481558 -13.481558 -2.4292988e-05 -4.6270525e-05 6.2979807e-06 -3.2906419e-05 -13.481558 0 857900 -13.481558 -13.481558 -2.2527133e-07 -1.3996767e-06 6.1640022e-07 1.0746248e-07 -13.481558 0 858000 -13.481558 -13.481558 -1.1546919e-06 -3.081311e-06 -2.6932088e-06 2.3104441e-06 -13.481558 0 858100 -13.481558 -13.481558 -9.8626291e-08 -5.978015e-08 -6.8068851e-08 -1.6802987e-07 -13.481558 0 858200 -13.481558 -13.481558 5.6105847e-09 8.3901679e-09 7.7712775e-09 6.7030879e-10 -13.481558 0 858283 -13.481558 -13.481558 1.2567484e-11 2.9477578e-10 1.1775177e-10 -3.748251e-10 -13.481558 0 Loop time of 8.71757 on 1 procs for 1368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4815010096 -13.4815579882 -13.4815579882 Force two-norm initial, final = 0.0356923 1.97692e-12 Force max component initial, final = 0.0322757 1.21512e-12 Final line search alpha, max atom move = 1 1.21512e-12 Iterations, force evaluations = 1368 2731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4494 | 8.4494 | 8.4494 | 0.0 | 96.92 Neigh | 0.0097125 | 0.0097125 | 0.0097125 | 0.0 | 0.11 Comm | 0.064935 | 0.064935 | 0.064935 | 0.0 | 0.74 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.02 Other | | 0.1918 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 858283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858283 -13.480457 -13.480457 1.7033159 -1.3319716 1.6661646 4.7757547 -13.480457 0 858300 -13.480469 -13.480469 -0.5291729 -1.1398623 -0.51364368 0.065987313 -13.480469 0 858400 -13.48047 -13.48047 0.0015795581 0.002453946 0.0010805411 0.0012041872 -13.48047 0 858500 -13.48047 -13.48047 0.00011332684 -2.541892e-05 0.00011811494 0.00024728451 -13.48047 0 858600 -13.48047 -13.48047 -5.3541e-06 -3.6752515e-05 1.1508148e-05 9.1820671e-06 -13.48047 0 858638 -13.48047 -13.48047 -7.841598e-10 -1.723547e-08 -4.3385593e-09 1.922155e-08 -13.48047 0 Loop time of 2.31859 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4804570036 -13.4804703893 -13.4804703893 Force two-norm initial, final = 0.0172664 1.31179e-09 Force max component initial, final = 0.0154843 2.87707e-10 Final line search alpha, max atom move = 0.5 1.43853e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2462 | 2.2462 | 2.2462 | 0.0 | 96.88 Neigh | 0.0034759 | 0.0034759 | 0.0034759 | 0.0 | 0.15 Comm | 0.017287 | 0.017287 | 0.017287 | 0.0 | 0.75 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.02 Other | | 0.05117 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 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 : 858638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858638 -13.480579 -13.480579 -0.22148809 -0.033704785 -0.16969699 -0.4610625 -13.480579 0 858700 -13.48058 -13.48058 -0.00039463941 0.00081590455 -0.00060140433 -0.0013984185 -13.48058 0 858800 -13.48058 -13.48058 -0.00014841187 -0.0001130179 -0.00013005315 -0.00020216455 -13.48058 0 858900 -13.48058 -13.48058 -4.1241365e-05 -4.3371289e-05 -5.1335515e-05 -2.901729e-05 -13.48058 0 858993 -13.48058 -13.48058 -5.1974929e-09 1.6395065e-07 -9.8929247e-08 -8.0613886e-08 -13.48058 0 Loop time of 2.24234 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4805794944 -13.4805795983 -13.4805795983 Force two-norm initial, final = 0.00161901 3.6249e-08 Force max component initial, final = 0.00149497 7.50275e-09 Final line search alpha, max atom move = 0.5 3.75138e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1758 | 2.1758 | 2.1758 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016675 | 0.016675 | 0.016675 | 0.0 | 0.74 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.02 Other | | 0.04939 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858993 -13.481865 -13.481865 -2.0261265 1.3699659 -1.9292782 -5.5190672 -13.481865 0 859000 -13.481877 -13.481877 -0.30870497 -0.56791397 -1.2516195 0.89341857 -13.481877 0 859100 -13.481883 -13.481883 -0.0046246018 0.011606335 -0.003995976 -0.021484164 -13.481883 0 859200 -13.481883 -13.481883 0.093039562 0.098221168 0.062178876 0.11871864 -13.481883 0 859300 -13.481883 -13.481883 -0.005519953 -0.01946815 -0.006964974 0.0098732647 -13.481883 0 859400 -13.481883 -13.481883 -0.0026120764 0.02694443 -0.016673046 -0.018107613 -13.481883 0 859500 -13.481883 -13.481883 -0.00068612256 -0.00021171391 -0.001640502 -0.00020615179 -13.481883 0 859600 -13.481883 -13.481883 2.7961515e-07 -2.3382748e-06 -2.5124951e-06 5.6896153e-06 -13.481883 0 859700 -13.481883 -13.481883 -8.6573905e-07 -8.7008533e-07 -8.6511389e-07 -8.6201792e-07 -13.481883 0 859800 -13.481883 -13.481883 1.5190233e-07 2.2448085e-07 2.5365029e-08 2.0586112e-07 -13.481883 0 859900 -13.481883 -13.481883 5.7103541e-09 1.264071e-08 3.0366114e-09 1.453741e-09 -13.481883 0 860000 -13.481883 -13.481883 4.3035058e-11 8.8090989e-11 2.7945313e-10 -2.3843895e-10 -13.481883 0 860090 -13.481883 -13.481883 -3.8015539e-10 -7.8299677e-11 -6.5009094e-10 -4.1207555e-10 -13.481883 0 Loop time of 7.22551 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4818652451 -13.4818832332 -13.4818832332 Force two-norm initial, final = 0.0198148 2.55928e-12 Force max component initial, final = 0.0178952 2.10775e-12 Final line search alpha, max atom move = 1 2.10775e-12 Iterations, force evaluations = 1097 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0063 | 7.0063 | 7.0063 | 0.0 | 96.97 Neigh | 0.0053177 | 0.0053177 | 0.0053177 | 0.0 | 0.07 Comm | 0.053387 | 0.053387 | 0.053387 | 0.0 | 0.74 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.02 Other | | 0.1591 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 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 : 860090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860090 -13.484285 -13.484285 -3.8207599 2.5397449 -3.6713095 -10.330715 -13.484285 0 860100 -13.484328 -13.484328 1.2655765 2.2274969 3.2847869 -1.7155543 -13.484328 0 860200 -13.484348 -13.484348 -0.01258188 -0.036395154 0.10557832 -0.1069288 -13.484348 0 860300 -13.484349 -13.484349 0.073123338 0.084533389 0.11456712 0.020269509 -13.484349 0 860400 -13.484349 -13.484349 -0.039934362 -0.037864288 0.0013693187 -0.083308117 -13.484349 0 860500 -13.484349 -13.484349 -0.0029331452 -0.0032517361 0.01118386 -0.01673156 -13.484349 0 860600 -13.484349 -13.484349 -3.4634958e-05 1.8071148e-07 -0.00039882167 0.00029473609 -13.484349 0 860700 -13.484349 -13.484349 0.00010582016 4.2415608e-05 0.00032515653 -5.0111668e-05 -13.484349 0 860796 -13.484349 -13.484349 3.2793901e-08 5.6692875e-08 3.9406249e-08 2.2825793e-09 -13.484349 0 Loop time of 4.51436 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4842847768 -13.4843487358 -13.4843487358 Force two-norm initial, final = 0.0371325 1.08672e-08 Force max component initial, final = 0.0334943 2.13575e-09 Final line search alpha, max atom move = 0.5 1.06787e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.37 | 4.37 | 4.37 | 0.0 | 96.80 Neigh | 0.0095453 | 0.0095453 | 0.0095453 | 0.0 | 0.21 Comm | 0.033979 | 0.033979 | 0.033979 | 0.0 | 0.75 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.02 Other | | 0.09994 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 860796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860796 -13.487736 -13.487736 -5.3261016 3.7207165 -5.3183859 -14.380635 -13.487736 0 860800 -13.487769 -13.487769 -5.299722 -0.90789724 6.4918721 -21.483141 -13.487769 0 860900 -13.487863 -13.487863 0.34112774 0.13498387 0.22165861 0.66674074 -13.487863 0 861000 -13.487863 -13.487863 -0.11829142 -0.27116677 -0.034590565 -0.049116919 -13.487863 0 861100 -13.487864 -13.487864 -0.0058927797 -0.043254577 -0.038412596 0.063988834 -13.487864 0 861200 -13.487864 -13.487864 0.010258658 0.021105038 0.020069433 -0.010398498 -13.487864 0 861300 -13.487864 -13.487864 0.00089163516 0.0066095057 0.0013904922 -0.0053250925 -13.487864 0 861400 -13.487864 -13.487864 0.00035415783 0.0018128967 0.0001109442 -0.00086136738 -13.487864 0 861500 -13.487864 -13.487864 0.00021826907 -0.0012025346 0.0010790331 0.00077830872 -13.487864 0 861502 -13.487864 -13.487864 -9.7667844e-08 3.2526613e-06 -2.3819639e-06 -1.163701e-06 -13.487864 0 Loop time of 4.57825 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4877356344 -13.4878640248 -13.4878640248 Force two-norm initial, final = 0.052064 5.18967e-07 Force max component initial, final = 0.046619 8.82182e-08 Final line search alpha, max atom move = 0.5 4.41091e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4263 | 4.4263 | 4.4263 | 0.0 | 96.68 Neigh | 0.017137 | 0.017137 | 0.017137 | 0.0 | 0.37 Comm | 0.034569 | 0.034569 | 0.034569 | 0.0 | 0.76 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.02 Other | | 0.09933 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 861502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861502 -13.492026 -13.492026 -6.6137861 4.8945532 -7.028446 -17.707466 -13.492026 0 861600 -13.492222 -13.492222 0.074901696 -0.16535784 0.038644773 0.35141815 -13.492222 0 861700 -13.492222 -13.492222 0.015002241 0.011406239 0.0070534491 0.026547034 -13.492222 0 861800 -13.492222 -13.492222 0.0080051346 0.039217186 -0.079073651 0.063871869 -13.492222 0 861900 -13.492222 -13.492222 -4.0726098e-05 -3.2885866e-05 0.00011442586 -0.00020371829 -13.492222 0 862000 -13.492222 -13.492222 -7.8797897e-08 2.095578e-07 -6.0028661e-08 -3.8592283e-07 -13.492222 0 862093 -13.492222 -13.492222 4.9398484e-11 -1.0470944e-11 2.5297667e-10 -9.4310271e-11 -13.492222 0 Loop time of 3.84918 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4920256083 -13.4922223038 -13.4922223038 Force two-norm initial, final = 0.0648661 3.34463e-12 Force max component initial, final = 0.0573935 8.19816e-13 Final line search alpha, max atom move = 0.5 4.09908e-13 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7112 | 3.7112 | 3.7112 | 0.0 | 96.42 Neigh | 0.024823 | 0.024823 | 0.024823 | 0.0 | 0.64 Comm | 0.02934 | 0.02934 | 0.02934 | 0.0 | 0.76 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.02 Other | | 0.08304 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 24 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 : 862093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862093 -13.496803 -13.496803 -7.1083101 6.3768684 -8.526437 -19.175362 -13.496803 0 862100 -13.496959 -13.496959 -1.4325192 -4.4705716 -3.6424815 3.8154955 -13.496959 0 862200 -13.497042 -13.497042 -1.2278498 -2.0731664 -1.3237969 -0.28658602 -13.497042 0 862300 -13.497042 -13.497042 -0.014263638 -0.041977137 0.06500301 -0.065816787 -13.497042 0 862400 -13.497042 -13.497042 0.053906267 0.055750777 0.035317105 0.070650918 -13.497042 0 862500 -13.497042 -13.497042 0.0088404039 0.0236873 -0.013190538 0.016024449 -13.497042 0 862600 -13.497042 -13.497042 -0.0073432406 0.0033429865 -0.015207198 -0.01016551 -13.497042 0 862700 -13.497042 -13.497042 0.0092928808 0.016426729 -0.0049231918 0.016375105 -13.497042 0 862800 -13.497042 -13.497042 -0.00011070972 0.0029322688 -0.0033466078 8.220987e-05 -13.497042 0 862835 -13.497042 -13.497042 4.1784457e-05 -6.773643e-05 -5.9756838e-05 0.00025284664 -13.497042 0 Loop time of 4.82096 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4968029976 -13.4970422387 -13.4970422387 Force two-norm initial, final = 0.0722773 1.07242e-06 Force max component initial, final = 0.0621375 8.19391e-07 Final line search alpha, max atom move = 0.5 4.09695e-07 Iterations, force evaluations = 742 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6554 | 4.6554 | 4.6554 | 0.0 | 96.57 Neigh | 0.021538 | 0.021538 | 0.021538 | 0.0 | 0.45 Comm | 0.037033 | 0.037033 | 0.037033 | 0.0 | 0.77 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.02 Other | | 0.1059 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 862835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862835 -13.501455 -13.501455 -6.9608221 7.6813325 -9.8866298 -18.677169 -13.501455 0 862900 -13.501676 -13.501676 -0.25212 -1.0457475 1.1914769 -0.90208939 -13.501676 0 863000 -13.501678 -13.501678 0.056335244 0.047790039 -0.1112382 0.2324539 -13.501678 0 863100 -13.501679 -13.501679 0.019320626 0.13072142 -0.011614131 -0.06114541 -13.501679 0 863200 -13.501679 -13.501679 -0.039861569 -0.028172389 -0.045422941 -0.045989378 -13.501679 0 863300 -13.501679 -13.501679 -1.9779922e-05 -0.00013948978 0.00012068929 -4.0539273e-05 -13.501679 0 863400 -13.501679 -13.501679 0.0002052553 6.5632809e-05 0.00035018179 0.0001999513 -13.501679 0 863500 -13.501679 -13.501679 -3.9242227e-06 -6.0031648e-06 -1.8135444e-06 -3.9559589e-06 -13.501679 0 863540 -13.501679 -13.501679 -4.6753118e-09 2.0759176e-08 9.2804506e-08 -1.2758962e-07 -13.501679 0 Loop time of 4.63043 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5014546056 -13.5016790769 -13.5016790769 Force two-norm initial, final = 0.0739394 6.12571e-10 Force max component initial, final = 0.0605086 4.13378e-10 Final line search alpha, max atom move = 0.5 2.06689e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.475 | 4.475 | 4.475 | 0.0 | 96.64 Neigh | 0.018139 | 0.018139 | 0.018139 | 0.0 | 0.39 Comm | 0.035073 | 0.035073 | 0.035073 | 0.0 | 0.76 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.02 Other | | 0.1013 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 19 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 : 863540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863540 -13.505038 -13.505038 -5.244383 9.2548299 -10.780551 -14.207428 -13.505038 0 863600 -13.505169 -13.505169 -0.039798654 -0.72903812 0.54660933 0.063032828 -13.505169 0 863700 -13.505171 -13.505171 -0.012228219 0.069026942 -0.09541335 -0.01029825 -13.505171 0 863800 -13.505171 -13.505171 -0.0022739701 0.0041049115 -0.00277801 -0.0081488117 -13.505171 0 863900 -13.505171 -13.505171 0.00056418023 0.00068794042 0.00040040504 0.00060419523 -13.505171 0 864000 -13.505171 -13.505171 -7.3079352e-05 -0.000103324 -2.9793413e-05 -8.6120643e-05 -13.505171 0 864100 -13.505171 -13.505171 2.9201142e-07 -3.6922987e-08 2.2821482e-07 6.8474243e-07 -13.505171 0 864200 -13.505171 -13.505171 -2.0054967e-07 -8.0381361e-08 -6.5492357e-07 1.3365592e-07 -13.505171 0 864249 -13.505171 -13.505171 -5.1865979e-12 5.7862892e-09 -6.7902596e-09 9.884106e-10 -13.505171 0 Loop time of 4.59095 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5050380372 -13.5051712242 -13.5051712242 Force two-norm initial, final = 0.0657921 4.82964e-11 Force max component initial, final = 0.0460176 2.19942e-11 Final line search alpha, max atom move = 0.5 1.09971e-11 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4458 | 4.4458 | 4.4458 | 0.0 | 96.84 Neigh | 0.0090334 | 0.0090334 | 0.0090334 | 0.0 | 0.20 Comm | 0.034172 | 0.034172 | 0.034172 | 0.0 | 0.74 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.02 Other | | 0.1011 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 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 : 864249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864249 -13.506289 -13.506289 -1.66055 10.628619 -10.942312 -4.6679569 -13.506289 0 864300 -13.506312 -13.506312 -0.035374366 -0.07819193 0.01752224 -0.045453407 -13.506312 0 864400 -13.506312 -13.506312 -0.00094271932 -0.0014666517 -0.0028783757 0.0015168694 -13.506312 0 864500 -13.506312 -13.506312 -0.0061548455 -0.0039547154 -0.0072106656 -0.0072991553 -13.506312 0 864600 -13.506312 -13.506312 -0.0004312812 -0.00052704826 -0.00018092448 -0.00058587087 -13.506312 0 864679 -13.506312 -13.506312 0.00058194143 0.0011878102 -0.00024391652 0.00080193061 -13.506312 0 Loop time of 2.82485 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 = -13.5062894029 -13.5063122038 -13.5063122038 Force two-norm initial, final = 0.0517652 4.71391e-06 Force max component initial, final = 0.0354361 3.84545e-06 Final line search alpha, max atom move = 1 3.84545e-06 Iterations, force evaluations = 430 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7362 | 2.7362 | 2.7362 | 0.0 | 96.86 Neigh | 0.0056651 | 0.0056651 | 0.0056651 | 0.0 | 0.20 Comm | 0.020971 | 0.020971 | 0.020971 | 0.0 | 0.74 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.02 Other | | 0.06137 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864679 -13.504004 -13.504004 3.6584487 11.432678 -10.134887 9.6775542 -13.504004 0 864700 -13.504059 -13.504059 1.6827061 2.2433063 1.7634813 1.0413306 -13.504059 0 864800 -13.504066 -13.504066 0.053005037 0.01044941 0.07571524 0.072850461 -13.504066 0 864900 -13.504066 -13.504066 -0.008733168 -0.0030633473 8.1929562e-05 -0.023218086 -13.504066 0 865000 -13.504066 -13.504066 0.00029646435 0.0003863973 -0.00059532474 0.0010983205 -13.504066 0 865100 -13.504066 -13.504066 1.430707e-05 1.3868687e-05 3.904223e-05 -9.9897072e-06 -13.504066 0 865200 -13.504066 -13.504066 6.6631631e-06 4.7773804e-06 1.3073611e-05 2.1384975e-06 -13.504066 0 865300 -13.504066 -13.504066 2.7697241e-07 2.7052345e-07 2.089496e-07 3.5144418e-07 -13.504066 0 865389 -13.504066 -13.504066 2.8887514e-11 -2.576879e-09 1.3487254e-09 1.3148161e-09 -13.504066 0 Loop time of 4.44326 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5040038477 -13.504065568 -13.504065568 Force two-norm initial, final = 0.05893 1.59002e-11 Force max component initial, final = 0.0370223 8.34375e-12 Final line search alpha, max atom move = 0.5 4.17188e-12 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3072 | 4.3072 | 4.3072 | 0.0 | 96.94 Neigh | 0.0039551 | 0.0039551 | 0.0039551 | 0.0 | 0.09 Comm | 0.033298 | 0.033298 | 0.033298 | 0.0 | 0.75 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.09791 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865389 -13.497741 -13.497741 9.7347021 11.135317 -8.3415135 26.410303 -13.497741 0 865400 -13.498027 -13.498027 -4.444088 2.6309097 -15.986598 0.023423765 -13.498027 0 865500 -13.498135 -13.498135 -0.13915499 -0.019542106 -0.2538606 -0.14406228 -13.498135 0 865600 -13.498136 -13.498136 -0.16950588 -0.074981655 -0.31487785 -0.11865813 -13.498136 0 865700 -13.498136 -13.498136 -0.051733119 -0.05263906 -0.029521739 -0.073038558 -13.498136 0 865800 -13.498137 -13.498137 -0.0031331467 0.01307768 -0.014934055 -0.0075430646 -13.498137 0 865900 -13.498137 -13.498137 -0.00054473734 0.00092973302 0.0014456016 -0.0040095466 -13.498137 0 866000 -13.498137 -13.498137 -0.0026093616 -0.0056784018 -0.001620915 -0.00052876813 -13.498137 0 866100 -13.498137 -13.498137 0.00039572358 0.00027692121 0.00048993563 0.0004203139 -13.498137 0 866129 -13.498137 -13.498137 -4.6519474e-05 -0.00010581719 -5.8636098e-05 2.4894861e-05 -13.498137 0 Loop time of 4.78489 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4977407531 -13.4981370244 -13.4981370244 Force two-norm initial, final = 0.0983747 7.43113e-07 Force max component initial, final = 0.0855332 3.4276e-07 Final line search alpha, max atom move = 0.5 1.7138e-07 Iterations, force evaluations = 740 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.621 | 4.621 | 4.621 | 0.0 | 96.57 Neigh | 0.021319 | 0.021319 | 0.021319 | 0.0 | 0.45 Comm | 0.036734 | 0.036734 | 0.036734 | 0.0 | 0.77 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.02 Other | | 0.1049 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 866129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866129 -13.488261 -13.488261 15.082152 9.519754 -6.2077826 41.934485 -13.488261 0 866200 -13.489171 -13.489171 -0.39212502 -2.6334074 0.59915402 0.8578783 -13.489171 0 866300 -13.489196 -13.489196 0.057300035 0.10182588 0.11670246 -0.04662824 -13.489196 0 866400 -13.489196 -13.489196 0.019587153 0.039575328 0.017238012 0.0019481189 -13.489196 0 866500 -13.489196 -13.489196 0.025333874 0.068450453 -0.030918279 0.038469449 -13.489196 0 866600 -13.489196 -13.489196 -0.0021803994 6.03456e-05 -0.008707272 0.0021057283 -13.489196 0 866700 -13.489196 -13.489196 -0.004510684 -0.002022768 -0.0026080728 -0.0089012112 -13.489196 0 866800 -13.489196 -13.489196 3.3848217e-05 3.9670141e-05 9.6940205e-05 -3.5065695e-05 -13.489196 0 866840 -13.489196 -13.489196 8.4676857e-08 3.4830294e-06 2.2274378e-06 -5.4564366e-06 -13.489196 0 Loop time of 4.67537 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4882613367 -13.4891960203 -13.4891960203 Force two-norm initial, final = 0.143659 5.73948e-08 Force max component initial, final = 0.135849 1.76743e-08 Final line search alpha, max atom move = 0.5 8.83714e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4974 | 4.4974 | 4.4974 | 0.0 | 96.19 Neigh | 0.039016 | 0.039016 | 0.039016 | 0.0 | 0.83 Comm | 0.036435 | 0.036435 | 0.036435 | 0.0 | 0.78 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.02 Other | | 0.1016 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 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 : 866840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866840 -13.477089 -13.477089 18.534417 7.1242222 -4.0915481 52.570578 -13.477089 0 866900 -13.47845 -13.47845 0.059004573 -1.0267523 1.5682652 -0.3644992 -13.47845 0 867000 -13.478487 -13.478487 0.13592242 0.13063284 0.17414857 0.10298585 -13.478487 0 867100 -13.478487 -13.478487 -0.0065123274 0.1012441 -0.0995243 -0.02125678 -13.478487 0 867200 -13.478487 -13.478487 0.0034011432 0.021589186 -0.079672269 0.068286513 -13.478487 0 867300 -13.478487 -13.478487 -0.0016565751 0.0010286684 -0.02228742 0.016289026 -13.478487 0 867400 -13.478487 -13.478487 3.0686451e-05 7.3746499e-05 0.0006554424 -0.00063712955 -13.478487 0 867500 -13.478487 -13.478487 7.3865823e-06 4.6526855e-06 -2.7793656e-06 2.0286427e-05 -13.478487 0 867551 -13.478487 -13.478487 2.5382724e-08 -5.4195674e-07 -1.2719024e-06 1.8900073e-06 -13.478487 0 Loop time of 4.69894 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4770889413 -13.4784873617 -13.4784873617 Force two-norm initial, final = 0.176116 1.18927e-08 Force max component initial, final = 0.170379 6.12474e-09 Final line search alpha, max atom move = 0.5 3.06237e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5286 | 4.5286 | 4.5286 | 0.0 | 96.38 Neigh | 0.031069 | 0.031069 | 0.031069 | 0.0 | 0.66 Comm | 0.036069 | 0.036069 | 0.036069 | 0.0 | 0.77 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.02 Other | | 0.1023 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 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 : 867551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867551 -13.465638 -13.465638 19.92779 4.4283187 -2.404388 57.759438 -13.465638 0 867600 -13.467183 -13.467183 0.14934789 -0.18415452 0.26150502 0.37069318 -13.467183 0 867700 -13.467251 -13.467251 -0.031499922 -0.043311366 -0.15553984 0.10435144 -13.467251 0 867800 -13.467251 -13.467251 -0.093953548 -0.043772542 -0.10525767 -0.13283043 -13.467251 0 867900 -13.467251 -13.467251 -0.0097198335 -0.0063510199 0.00011585598 -0.022924337 -13.467251 0 868000 -13.467251 -13.467251 -0.0013059474 0.0017245431 -0.0063901642 0.00074777883 -13.467251 0 868100 -13.467251 -13.467251 -0.0022473634 -0.0072820535 0.0073725933 -0.00683263 -13.467251 0 868200 -13.467251 -13.467251 0.0011079086 0.0017196272 -0.00022352552 0.0018276241 -13.467251 0 868300 -13.467251 -13.467251 -6.0375417e-05 -0.0004412058 2.7299319e-06 0.00025734962 -13.467251 0 868400 -13.467251 -13.467251 0.0001701515 0.00012494916 0.00016372786 0.00022177749 -13.467251 0 868500 -13.467251 -13.467251 9.041069e-05 -0.00012515704 0.0003109514 8.5437709e-05 -13.467251 0 868600 -13.467251 -13.467251 -1.828393e-05 -4.8328428e-05 1.2638758e-05 -1.916212e-05 -13.467251 0 868608 -13.467251 -13.467251 -9.6206782e-08 -1.3851153e-07 -8.8684125e-08 -6.1424689e-08 -13.467251 0 Loop time of 6.92777 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4656379202 -13.4672512077 -13.4672512077 Force two-norm initial, final = 0.191925 3.07193e-08 Force max component initial, final = 0.1873 6.911e-09 Final line search alpha, max atom move = 0.5 3.4555e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6905 | 6.6905 | 6.6905 | 0.0 | 96.58 Neigh | 0.031248 | 0.031248 | 0.031248 | 0.0 | 0.45 Comm | 0.052641 | 0.052641 | 0.052641 | 0.0 | 0.76 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.02 Other | | 0.152 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 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 : 868608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868608 -13.454786 -13.454786 19.388025 1.9188846 -1.3219687 57.56716 -13.454786 0 868700 -13.456305 -13.456305 -0.11277247 -1.6435177 -0.68158972 1.9867901 -13.456305 0 868800 -13.456359 -13.456359 -0.052154678 0.18372133 -0.021280996 -0.31890437 -13.456359 0 868900 -13.456361 -13.456361 0.046704105 0.10462283 0.027754062 0.0077354278 -13.456361 0 869000 -13.456361 -13.456361 -0.052642009 0.032860486 -0.082184507 -0.10860201 -13.456361 0 869100 -13.456361 -13.456361 0.0024677805 -0.0032835507 0.0086145271 0.0020723651 -13.456361 0 869200 -13.456361 -13.456361 1.2696685e-06 4.3324346e-05 0.00071032094 -0.00074983628 -13.456361 0 869300 -13.456361 -13.456361 -6.9099922e-07 0.00010608032 -4.395171e-06 -0.00010375815 -13.456361 0 869320 -13.456361 -13.456361 7.3307965e-08 8.3718977e-08 5.9325673e-08 7.6879245e-08 -13.456361 0 Loop time of 4.60132 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.454786085 -13.4563612061 -13.4563612061 Force two-norm initial, final = 0.190758 1.3024e-08 Force max component initial, final = 0.186791 3.31026e-09 Final line search alpha, max atom move = 0.5 1.65513e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.398 | 4.398 | 4.398 | 0.0 | 95.58 Neigh | 0.064378 | 0.064378 | 0.064378 | 0.0 | 1.40 Comm | 0.038006 | 0.038006 | 0.038006 | 0.0 | 0.83 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.02 Other | | 0.1001 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 869320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869320 -13.444953 -13.444953 17.911072 -0.029016367 -0.61267582 54.374909 -13.444953 0 869400 -13.446319 -13.446319 0.35251397 -1.6116126 0.27890757 2.3902469 -13.446319 0 869500 -13.446341 -13.446341 -0.011994502 -0.041376247 -0.010947064 0.016339806 -13.446341 0 869600 -13.446341 -13.446341 0.090855213 0.094289093 0.13809003 0.040186516 -13.446341 0 869700 -13.446341 -13.446341 0.005971206 0.0016920397 0.0086641343 0.007557444 -13.446341 0 869800 -13.446341 -13.446341 -0.0037789953 -0.0055996323 -0.0087297463 0.0029923927 -13.446341 0 869900 -13.446341 -13.446341 -9.8446311e-06 4.266389e-05 8.6093105e-06 -8.0807093e-05 -13.446341 0 870000 -13.446341 -13.446341 0.0003159199 0.00039456857 6.8541232e-05 0.0004846499 -13.446341 0 870032 -13.446341 -13.446341 5.3281004e-08 5.3409403e-08 6.0183853e-08 4.6249757e-08 -13.446341 0 Loop time of 4.73931 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4449526687 -13.4463408268 -13.4463408268 Force two-norm initial, final = 0.180044 1.76823e-08 Force max component initial, final = 0.176543 4.88577e-09 Final line search alpha, max atom move = 0.5 2.44288e-09 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5594 | 4.5594 | 4.5594 | 0.0 | 96.20 Neigh | 0.037648 | 0.037648 | 0.037648 | 0.0 | 0.79 Comm | 0.037061 | 0.037061 | 0.037061 | 0.0 | 0.78 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.02 Other | | 0.1042 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 870032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870032 -13.436314 -13.436314 16.032781 -1.0357218 -0.16550931 49.299574 -13.436314 0 870100 -13.437428 -13.437428 -0.26140766 -1.7585621 -0.0076392735 0.98197844 -13.437428 0 870200 -13.437445 -13.437445 0.21130602 -0.087571102 0.38539061 0.33609855 -13.437445 0 870300 -13.437447 -13.437447 -0.10401912 0.026077526 -0.46967206 0.13153719 -13.437447 0 870400 -13.437452 -13.437452 -0.070082115 -0.062060676 -0.054262688 -0.093922981 -13.437452 0 870500 -13.437453 -13.437453 0.02476044 0.037300151 0.038413565 -0.0014323959 -13.437453 0 870600 -13.437453 -13.437453 -0.00059484063 0.0025289065 0.0022370825 -0.0065505109 -13.437453 0 870700 -13.437453 -13.437453 -0.0060241975 -0.0046758802 -0.0036685384 -0.009728174 -13.437453 0 870800 -13.437453 -13.437453 -0.00016816543 -0.00027198963 0.00021659162 -0.00044909827 -13.437453 0 870900 -13.437453 -13.437453 -2.9107481e-06 -6.9291336e-06 1.2768397e-06 -3.0799503e-06 -13.437453 0 871000 -13.437453 -13.437453 -9.1369927e-07 -2.0711613e-06 1.4144709e-06 -2.0844074e-06 -13.437453 0 871100 -13.437453 -13.437453 3.524575e-09 1.4141469e-08 -7.2292343e-09 3.6614907e-09 -13.437453 0 871189 -13.437453 -13.437453 -5.0627562e-10 8.5295299e-10 -2.2691612e-09 -1.0261865e-10 -13.437453 0 Loop time of 7.4951 on 1 procs for 1157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4363141395 -13.437453159 -13.437453159 Force two-norm initial, final = 0.163266 9.35352e-12 Force max component initial, final = 0.160163 7.37569e-12 Final line search alpha, max atom move = 1 7.37569e-12 Iterations, force evaluations = 1157 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2357 | 7.2357 | 7.2357 | 0.0 | 96.54 Neigh | 0.034533 | 0.034533 | 0.034533 | 0.0 | 0.46 Comm | 0.058168 | 0.058168 | 0.058168 | 0.0 | 0.78 Output | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.01 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.02 Other | | 0.1646 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 35 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 : 871189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871189 -13.436776 -13.436776 1.0979018 0.26177491 -0.40533164 3.437262 -13.436776 0 871200 -13.436781 -13.436781 -0.064174903 -0.12460359 0.020745691 -0.088666811 -13.436781 0 871300 -13.436782 -13.436782 0.0001376218 0.020425307 -0.0011930674 -0.018819374 -13.436782 0 871400 -13.436782 -13.436782 -0.0034409452 -0.0012647673 -0.015285745 0.0062276769 -13.436782 0 871500 -13.436782 -13.436782 -0.0029166338 -0.0024296703 -0.0020125903 -0.0043076407 -13.436782 0 871600 -13.436782 -13.436782 -0.00041259504 7.2102761e-05 0.0010261034 -0.0023359913 -13.436782 0 871700 -13.436782 -13.436782 0.0001918971 -0.00026844708 -0.0012881938 0.0021323321 -13.436782 0 871800 -13.436782 -13.436782 -5.6008284e-05 0.00071850841 0.00057796744 -0.0014645007 -13.436782 0 871900 -13.436782 -13.436782 -7.9184524e-06 -6.9708404e-06 4.5000254e-06 -2.1284542e-05 -13.436782 0 872000 -13.436782 -13.436782 -2.7833783e-07 -3.1264489e-07 -1.11068e-07 -4.113006e-07 -13.436782 0 872100 -13.436782 -13.436782 -6.2827273e-09 4.1565311e-09 -5.1882009e-08 2.8877296e-08 -13.436782 0 872200 -13.436782 -13.436782 4.0572609e-09 8.477968e-09 1.2759369e-08 -9.065554e-09 -13.436782 0 872251 -13.436782 -13.436782 -3.83194e-10 2.48633e-10 -1.1071232e-09 -2.9109178e-10 -13.436782 0 Loop time of 6.88704 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4367759514 -13.4367822265 -13.4367822265 Force two-norm initial, final = 0.0114888 1.15562e-11 Force max component initial, final = 0.0111732 3.59899e-12 Final line search alpha, max atom move = 0.5 1.7995e-12 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.68 | 6.68 | 6.68 | 0.0 | 96.99 Neigh | 0.0033238 | 0.0033238 | 0.0033238 | 0.0 | 0.05 Comm | 0.051011 | 0.051011 | 0.051011 | 0.0 | 0.74 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.02 Other | | 0.1512 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 872251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872251 -13.428218 -13.428218 13.939779 -1.7047187 0.046526266 43.477528 -13.428218 0 872300 -13.429073 -13.429073 -2.7481573 -5.905306 -0.031309482 -2.3078565 -13.429073 0 872400 -13.429099 -13.429099 -0.10345287 -0.054806293 -0.11935883 -0.13619347 -13.429099 0 872500 -13.429101 -13.429101 -0.11564423 -0.045359408 -0.14491162 -0.15666166 -13.429101 0 872600 -13.429101 -13.429101 -0.19943255 -0.066186231 -0.29037492 -0.24173651 -13.429101 0 872700 -13.429103 -13.429103 -0.023517284 -0.0051065226 0.036931735 -0.10237706 -13.429103 0 872800 -13.429103 -13.429103 0.0046937615 -0.023637554 0.0074371093 0.030281729 -13.429103 0 872900 -13.429103 -13.429103 -0.0051379812 0.0045430254 0.0078997748 -0.027856744 -13.429103 0 873000 -13.429103 -13.429103 0.004686319 0.0069721144 0.0052169764 0.0018698662 -13.429103 0 873100 -13.429103 -13.429103 -0.00063337729 0.00035429604 -0.001570784 -0.00068364389 -13.429103 0 873200 -13.429103 -13.429103 -5.583926e-06 -0.00018791682 -0.0012145595 0.0013857246 -13.429103 0 873300 -13.429103 -13.429103 0.00052499719 -0.00075856431 0.0014303119 0.00090324392 -13.429103 0 873307 -13.429103 -13.429103 1.4502937e-07 -4.0815769e-06 4.8876766e-06 -3.7101154e-07 -13.429103 0 Loop time of 6.92595 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4282179549 -13.4291026388 -13.4291026388 Force two-norm initial, final = 0.144061 3.07564e-07 Force max component initial, final = 0.141335 5.01954e-08 Final line search alpha, max atom move = 0.5 2.50977e-08 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7034 | 6.7034 | 6.7034 | 0.0 | 96.79 Neigh | 0.016816 | 0.016816 | 0.016816 | 0.0 | 0.24 Comm | 0.051882 | 0.051882 | 0.051882 | 0.0 | 0.75 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.02 Other | | 0.1525 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 873307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873307 -13.421968 -13.421968 11.731441 -2.0020287 0.072430143 37.12392 -13.421968 0 873400 -13.42261 -13.42261 0.11739152 0.14653748 0.9571635 -0.75152641 -13.42261 0 873500 -13.422617 -13.422617 0.058801032 0.12490543 -0.15406093 0.2055586 -13.422617 0 873571 -13.422617 -13.422617 0.0012262543 0.00064753851 0.0013558934 0.0016753311 -13.422617 0 Loop time of 1.83952 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4219675422 -13.4226174387 -13.4226174387 Force two-norm initial, final = 0.123096 9.13448e-06 Force max component initial, final = 0.120743 5.44888e-06 Final line search alpha, max atom move = 1 5.44888e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7536 | 1.7536 | 1.7536 | 0.0 | 95.33 Neigh | 0.030736 | 0.030736 | 0.030736 | 0.0 | 1.67 Comm | 0.015164 | 0.015164 | 0.015164 | 0.0 | 0.82 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.02 Other | | 0.03961 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 873571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873571 -13.416823 -13.416823 9.6371781 -2.0108854 0.12685565 30.795564 -13.416823 0 873600 -13.417232 -13.417232 0.82682234 0.79283193 0.34633982 1.3412953 -13.417232 0 873700 -13.417273 -13.417273 0.079501903 0.20711047 0.093048325 -0.061653083 -13.417273 0 873800 -13.417274 -13.417274 0.042109216 -0.00046325892 0.21651224 -0.089721336 -13.417274 0 873900 -13.417274 -13.417274 0.021140528 -0.067358655 0.086455784 0.044324455 -13.417274 0 874000 -13.417275 -13.417275 0.0011751192 -0.0015874951 0.0020527841 0.0030600685 -13.417275 0 874100 -13.417275 -13.417275 2.5140822e-05 0.00011969429 4.4403439e-05 -8.8675263e-05 -13.417275 0 874172 -13.417275 -13.417275 0.00045720031 0.00032987405 0.00074839239 0.0002933345 -13.417275 0 Loop time of 3.99381 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4168227885 -13.4172745867 -13.4172745867 Force two-norm initial, final = 0.102186 2.85274e-06 Force max component initial, final = 0.100205 2.43601e-06 Final line search alpha, max atom move = 1 2.43601e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8474 | 3.8474 | 3.8474 | 0.0 | 96.33 Neigh | 0.027925 | 0.027925 | 0.027925 | 0.0 | 0.70 Comm | 0.030739 | 0.030739 | 0.030739 | 0.0 | 0.77 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.02 Other | | 0.08695 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 874172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874172 -13.412721 -13.412721 7.5779799 -1.9492758 0.10246887 24.580747 -13.412721 0 874200 -13.412984 -13.412984 -0.21498782 -1.0268358 0.10932302 0.27254936 -13.412984 0 874300 -13.413013 -13.413013 -0.0038742504 0.064467717 -0.075716429 -0.00037403995 -13.413013 0 874400 -13.413013 -13.413013 0.01000313 0.0030644794 0.044963237 -0.018018327 -13.413013 0 874500 -13.413013 -13.413013 0.00055615673 0.0039161562 -0.0012226894 -0.0010249966 -13.413013 0 874600 -13.413013 -13.413013 -0.00011311051 0.0026956048 -0.0008724746 -0.0021624617 -13.413013 0 874700 -13.413013 -13.413013 4.4303497e-05 3.0217994e-05 6.5374642e-05 3.7317854e-05 -13.413013 0 874800 -13.413013 -13.413013 -1.7116665e-06 -7.7500926e-07 -5.3177421e-06 9.5775195e-07 -13.413013 0 874900 -13.413013 -13.413013 -5.1140471e-08 -4.0519461e-07 -1.2379136e-07 3.7556456e-07 -13.413013 0 875000 -13.413013 -13.413013 -9.244564e-09 -1.7045272e-07 1.9607197e-07 -5.3352943e-08 -13.413013 0 875100 -13.413013 -13.413013 2.153576e-07 4.3815994e-07 -1.3343212e-07 3.4134499e-07 -13.413013 0 875200 -13.413013 -13.413013 1.318056e-07 1.0445276e-07 1.6715359e-07 1.2381046e-07 -13.413013 0 875277 -13.413013 -13.413013 -9.278786e-09 -5.5594491e-09 -6.3109587e-09 -1.596595e-08 -13.413013 0 Loop time of 7.15989 on 1 procs for 1105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4127210264 -13.4130132047 -13.4130132047 Force two-norm initial, final = 0.0816527 6.2807e-11 Force max component initial, final = 0.0800135 5.19714e-11 Final line search alpha, max atom move = 1 5.19714e-11 Iterations, force evaluations = 1105 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9305 | 6.9305 | 6.9305 | 0.0 | 96.80 Neigh | 0.017965 | 0.017965 | 0.017965 | 0.0 | 0.25 Comm | 0.053272 | 0.053272 | 0.053272 | 0.0 | 0.74 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.02 Other | | 0.1566 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 875277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875277 -13.40961 -13.40961 5.732337 -1.5622199 0.11246951 18.646762 -13.40961 0 875300 -13.409763 -13.409763 -3.38682 -3.6995669 -5.0375945 -1.4232985 -13.409763 0 875400 -13.409781 -13.409781 0.0099957009 0.0056589381 0.018564114 0.0057640509 -13.409781 0 875500 -13.409781 -13.409781 0.0057440984 0.0024762905 0.0098329899 0.0049230148 -13.409781 0 875600 -13.409781 -13.409781 0.0026040566 0.0025149412 0.0049639226 0.000333306 -13.409781 0 875700 -13.409781 -13.409781 9.9699736e-05 5.7783086e-05 0.00011820601 0.00012311011 -13.409781 0 875800 -13.409781 -13.409781 -1.618138e-06 -5.7624695e-06 -2.7171641e-07 1.179772e-06 -13.409781 0 875900 -13.409781 -13.409781 -1.2739847e-06 -6.8648988e-07 -1.817705e-06 -1.3177593e-06 -13.409781 0 875993 -13.409781 -13.409781 2.7583892e-11 -9.7427481e-10 -8.4381701e-10 1.9008435e-09 -13.409781 0 Loop time of 4.6859 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4096101261 -13.4097807735 -13.4097807735 Force two-norm initial, final = 0.0619679 1.49948e-11 Force max component initial, final = 0.0607164 6.18944e-12 Final line search alpha, max atom move = 0.5 3.09472e-12 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5372 | 4.5372 | 4.5372 | 0.0 | 96.83 Neigh | 0.0091362 | 0.0091362 | 0.0091362 | 0.0 | 0.19 Comm | 0.035148 | 0.035148 | 0.035148 | 0.0 | 0.75 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.02 Other | | 0.1034 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 875993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875993 -13.407444 -13.407444 4.0588233 -0.97214503 0.14968907 12.998926 -13.407444 0 876000 -13.407499 -13.407499 -0.018036333 0.15359922 0.23723067 -0.44493889 -13.407499 0 876100 -13.407528 -13.407528 -0.0070840864 0.026828103 0.054606582 -0.10268694 -13.407528 0 876200 -13.407528 -13.407528 0.0098998633 -0.016185324 0.014071918 0.031812996 -13.407528 0 876300 -13.407528 -13.407528 0.0051708249 0.0011549877 0.0055468853 0.0088106018 -13.407528 0 876400 -13.407528 -13.407528 7.3132209e-05 0.00024308035 -0.00014199315 0.00011830942 -13.407528 0 876500 -13.407528 -13.407528 -0.0001469704 -0.0002782004 -0.00012470474 -3.8006059e-05 -13.407528 0 876600 -13.407528 -13.407528 2.760728e-06 -1.9042523e-06 1.9465417e-05 -9.2789802e-06 -13.407528 0 876700 -13.407528 -13.407528 1.9511157e-09 -3.7541e-08 5.995128e-08 -1.6556932e-08 -13.407528 0 876705 -13.407528 -13.407528 2.2813729e-09 2.5788453e-09 2.0230703e-09 2.242203e-09 -13.407528 0 Loop time of 4.59258 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4074439276 -13.4075279172 -13.4075279172 Force two-norm initial, final = 0.0431702 8.29663e-11 Force max component initial, final = 0.0423365 1.7996e-11 Final line search alpha, max atom move = 0.5 8.99799e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4481 | 4.4481 | 4.4481 | 0.0 | 96.85 Neigh | 0.0075259 | 0.0075259 | 0.0075259 | 0.0 | 0.16 Comm | 0.034285 | 0.034285 | 0.034285 | 0.0 | 0.75 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.02 Other | | 0.1017 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 876705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876705 -13.406187 -13.406187 2.2974918 -0.60753395 0.026799764 7.4732096 -13.406187 0 876800 -13.406215 -13.406215 0.017000751 0.028980322 0.015495417 0.0065265134 -13.406215 0 876900 -13.406215 -13.406215 -0.0026511873 -0.0083059517 -0.0050529115 0.0054053011 -13.406215 0 877000 -13.406215 -13.406215 -0.0013930209 -0.0094206879 0.0094548646 -0.0042132395 -13.406215 0 877100 -13.406215 -13.406215 -0.00081566451 6.9211405e-05 -0.0010478569 -0.001468348 -13.406215 0 877200 -13.406215 -13.406215 1.2668427e-06 1.6269281e-06 1.1653119e-06 1.0082879e-06 -13.406215 0 877300 -13.406215 -13.406215 -2.7349633e-07 -3.2397014e-07 -2.7439964e-07 -2.221192e-07 -13.406215 0 877392 -13.406215 -13.406215 -5.3519513e-10 -6.4920029e-10 -1.966775e-10 -7.597076e-10 -13.406215 0 Loop time of 4.33888 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4061868774 -13.406215243 -13.406215243 Force two-norm initial, final = 0.0248317 3.42186e-12 Force max component initial, final = 0.0243439 2.47475e-12 Final line search alpha, max atom move = 1 2.47475e-12 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2037 | 4.2037 | 4.2037 | 0.0 | 96.88 Neigh | 0.0057187 | 0.0057187 | 0.0057187 | 0.0 | 0.13 Comm | 0.032754 | 0.032754 | 0.032754 | 0.0 | 0.75 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.02 Other | | 0.0959 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 877392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877392 -13.40583 -13.40583 0.63243555 -0.33582239 0.10208394 2.1310451 -13.40583 0 877400 -13.405831 -13.405831 0.085586043 0.036133799 0.040935497 0.17968883 -13.405831 0 877500 -13.405832 -13.405832 0.004811808 0.0034165294 0.0049128743 0.0061060203 -13.405832 0 877600 -13.405832 -13.405832 -0.0051769882 -0.0075466151 -0.0058672078 -0.0021171416 -13.405832 0 877700 -13.405832 -13.405832 2.3890806e-06 6.8399438e-05 2.3228181e-05 -8.4460377e-05 -13.405832 0 877791 -13.405832 -13.405832 -5.4335565e-07 1.1957364e-06 3.7468046e-07 -3.2004838e-06 -13.405832 0 Loop time of 2.54995 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4058298365 -13.4058322496 -13.4058322496 Force two-norm initial, final = 0.00715616 3.45349e-08 Force max component initial, final = 0.00694255 1.04266e-08 Final line search alpha, max atom move = 0.5 5.21329e-09 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4723 | 2.4723 | 2.4723 | 0.0 | 96.96 Neigh | 0.001684 | 0.001684 | 0.001684 | 0.0 | 0.07 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 0.75 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.02 Other | | 0.05641 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877791 -13.406357 -13.406357 -0.8365835 0.31428868 0.021123307 -2.8451625 -13.406357 0 877800 -13.40636 -13.40636 0.21874282 -0.90572468 0.51970117 1.042252 -13.40636 0 877900 -13.406361 -13.406361 -0.0095787234 -0.017648916 -0.012528386 0.0014411317 -13.406361 0 878000 -13.406361 -13.406361 0.0044360352 0.010563889 0.0042595361 -0.0015153197 -13.406361 0 878100 -13.406361 -13.406361 0.0023804909 0.0015382715 -0.00212087 0.0077240712 -13.406361 0 878200 -13.406361 -13.406361 0.0040567934 0.0087435718 -0.0010668491 0.0044936576 -13.406361 0 878300 -13.406361 -13.406361 0.00018571962 0.00019623906 0.00011378216 0.00024713763 -13.406361 0 878400 -13.406361 -13.406361 0.0003952529 8.7612191e-05 0.00093520477 0.00016294175 -13.406361 0 878500 -13.406361 -13.406361 5.578075e-05 -6.9643139e-05 -0.00012138349 0.00035836888 -13.406361 0 878600 -13.406361 -13.406361 2.0517488e-05 1.608322e-05 1.1854152e-05 3.361509e-05 -13.406361 0 878700 -13.406361 -13.406361 4.5122018e-05 4.536003e-05 3.9294885e-05 5.0711139e-05 -13.406361 0 878800 -13.406361 -13.406361 5.9372823e-08 8.2916578e-08 8.9313911e-08 5.8879801e-09 -13.406361 0 878900 -13.406361 -13.406361 -6.0642639e-09 3.6861009e-09 -1.2104589e-08 -9.7743034e-09 -13.406361 0 878940 -13.406361 -13.406361 -6.0028964e-10 -1.7727411e-09 5.0029623e-10 -5.2842402e-10 -13.406361 0 Loop time of 7.38743 on 1 procs for 1149 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4063566258 -13.4063610964 -13.4063610964 Force two-norm initial, final = 0.00949045 6.45414e-12 Force max component initial, final = 0.00926927 5.77518e-12 Final line search alpha, max atom move = 1 5.77518e-12 Iterations, force evaluations = 1149 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1666 | 7.1666 | 7.1666 | 0.0 | 97.01 Neigh | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.02 Comm | 0.055035 | 0.055035 | 0.055035 | 0.0 | 0.74 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.02 Other | | 0.1626 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 878940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878940 -13.407781 -13.407781 -2.3467193 0.89024027 -0.068793054 -7.8616052 -13.407781 0 879000 -13.407814 -13.407814 -0.10497333 -0.041282706 -0.16939175 -0.10424552 -13.407814 0 879100 -13.407815 -13.407815 -0.0044241322 -0.050277336 0.027712541 0.0092923986 -13.407815 0 879200 -13.407815 -13.407815 -5.3580939e-05 -0.00041125622 -0.00011517868 0.00036569208 -13.407815 0 879295 -13.407815 -13.407815 -2.9002897e-08 -1.3663999e-07 -1.7315313e-07 2.2278443e-07 -13.407815 0 Loop time of 2.3417 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4077811221 -13.4078147694 -13.4078147694 Force two-norm initial, final = 0.0262117 1.61402e-07 Force max component initial, final = 0.0256114 2.93264e-08 Final line search alpha, max atom move = 0.5 1.46632e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2685 | 2.2685 | 2.2685 | 0.0 | 96.87 Neigh | 0.003566 | 0.003566 | 0.003566 | 0.0 | 0.15 Comm | 0.017457 | 0.017457 | 0.017457 | 0.0 | 0.75 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.02 Other | | 0.05173 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879295 -13.41012 -13.41012 -4.1518382 0.77933795 -0.2491976 -12.985655 -13.41012 0 879300 -13.410179 -13.410179 -2.5570216 -0.86676183 0.017746735 -6.8220497 -13.410179 0 879400 -13.410208 -13.410208 0.72271697 1.1535348 0.26578553 0.74883054 -13.410208 0 879500 -13.41021 -13.41021 -0.053371617 -0.027404612 -0.0092938529 -0.12341639 -13.41021 0 879600 -13.410211 -13.410211 -0.0060780991 -0.05074046 0.043947469 -0.011441306 -13.410211 0 879700 -13.410211 -13.410211 -0.02067041 -0.00030408939 -0.034931243 -0.026775896 -13.410211 0 879800 -13.410211 -13.410211 -0.00042749074 0.00011565136 -0.0010960124 -0.00030211119 -13.410211 0 879900 -13.410211 -13.410211 -0.00029821649 -0.00047394224 -0.00019408017 -0.00022662706 -13.410211 0 880000 -13.410211 -13.410211 -2.5130717e-07 -3.2032281e-07 -9.8379083e-07 5.5019214e-07 -13.410211 0 880028 -13.410211 -13.410211 -4.1304108e-06 -3.2024215e-05 2.5495e-05 -5.8620177e-06 -13.410211 0 Loop time of 4.79733 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4101195564 -13.4102110733 -13.4102110733 Force two-norm initial, final = 0.0430879 1.57554e-07 Force max component initial, final = 0.0422998 1.04296e-07 Final line search alpha, max atom move = 0.5 5.2148e-08 Iterations, force evaluations = 733 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6417 | 4.6417 | 4.6417 | 0.0 | 96.76 Neigh | 0.014471 | 0.014471 | 0.014471 | 0.0 | 0.30 Comm | 0.0357 | 0.0357 | 0.0357 | 0.0 | 0.74 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.02 Other | | 0.1045 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 880028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880028 -13.413419 -13.413419 -5.403197 1.4912738 0.021478401 -17.722343 -13.413419 0 880100 -13.413583 -13.413583 0.56541842 1.0870719 0.15859923 0.45058411 -13.413583 0 880200 -13.41359 -13.41359 0.19781931 0.083481832 0.27239552 0.23758058 -13.41359 0 880300 -13.413592 -13.413592 0.14274519 0.22759905 0.0093163565 0.19132016 -13.413592 0 880400 -13.413594 -13.413594 -0.22844674 -0.60719021 0.28040824 -0.35855825 -13.413594 0 880500 -13.413594 -13.413594 0.00076901548 0.010334569 0.00011558391 -0.008143106 -13.413594 0 880600 -13.413594 -13.413594 -0.00022389539 -0.00076985514 -0.00015120795 0.00024937691 -13.413594 0 880700 -13.413594 -13.413594 1.2411004e-05 1.4297048e-05 1.268502e-05 1.0250944e-05 -13.413594 0 880800 -13.413594 -13.413594 -1.1493771e-07 -2.6487537e-07 -2.8728548e-07 2.0734772e-07 -13.413594 0 880814 -13.413594 -13.413594 -3.2186544e-07 3.6747755e-07 4.1275193e-07 -1.7458258e-06 -13.413594 0 Loop time of 5.049 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 = -13.4134190073 -13.4135940963 -13.4135940963 Force two-norm initial, final = 0.0589 5.97572e-09 Force max component initial, final = 0.0577184 5.68581e-09 Final line search alpha, max atom move = 1 5.68581e-09 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8878 | 4.8878 | 4.8878 | 0.0 | 96.81 Neigh | 0.012681 | 0.012681 | 0.012681 | 0.0 | 0.25 Comm | 0.037664 | 0.037664 | 0.037664 | 0.0 | 0.75 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.02 Other | | 0.1099 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 880814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880814 -13.417721 -13.417721 -7.0449297 1.5591971 -0.11051493 -22.583471 -13.417721 0 880900 -13.418004 -13.418004 -0.14090689 -0.33468664 -0.21379283 0.12575879 -13.418004 0 881000 -13.418008 -13.418008 -0.029637168 -0.18077504 0.031066161 0.060797375 -13.418008 0 881100 -13.418009 -13.418009 -0.086732352 -0.18099008 -0.37127686 0.29206989 -13.418009 0 881200 -13.418011 -13.418011 -0.15826549 -0.23439695 -0.022875382 -0.21752414 -13.418011 0 881300 -13.418011 -13.418011 -0.01110375 -0.0091842028 -0.016679161 -0.0074478861 -13.418011 0 881400 -13.418011 -13.418011 -9.5137248e-06 -0.00014082229 7.779393e-05 3.4487186e-05 -13.418011 0 881500 -13.418011 -13.418011 8.4845791e-05 -1.9033426e-05 9.7025619e-05 0.00017654518 -13.418011 0 881520 -13.418011 -13.418011 -1.0906409e-07 -1.3142633e-07 -1.0034063e-07 -9.5425298e-08 -13.418011 0 Loop time of 4.49969 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4177212051 -13.4180108547 -13.4180108547 Force two-norm initial, final = 0.0749647 1.62587e-08 Force max component initial, final = 0.0735317 3.63137e-09 Final line search alpha, max atom move = 0.5 1.81568e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3371 | 4.3371 | 4.3371 | 0.0 | 96.39 Neigh | 0.027364 | 0.027364 | 0.027364 | 0.0 | 0.61 Comm | 0.035281 | 0.035281 | 0.035281 | 0.0 | 0.78 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.02 Other | | 0.099 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881520 -13.423089 -13.423089 -8.5985467 1.7404164 -0.20936835 -27.326688 -13.423089 0 881600 -13.4235 -13.4235 -0.043001529 0.064518088 -0.87143149 0.67790881 -13.4235 0 881700 -13.423514 -13.423514 0.26443869 0.070564576 0.28196008 0.44079141 -13.423514 0 881800 -13.423518 -13.423518 -0.30262881 -0.62491439 -0.038864614 -0.24410742 -13.423518 0 881900 -13.423522 -13.423522 0.01428361 0.57272964 -0.17539218 -0.35448663 -13.423522 0 882000 -13.423523 -13.423523 -0.0073087037 0.021646656 0.014019115 -0.057591882 -13.423523 0 882100 -13.423523 -13.423523 -0.0022746233 -0.010390288 -0.0021030762 0.0056694944 -13.423523 0 882200 -13.423523 -13.423523 0.00014119103 0.00029603676 -9.6609598e-05 0.00022414593 -13.423523 0 882300 -13.423523 -13.423523 1.0714878e-06 4.6944241e-05 7.261118e-05 -0.00011634096 -13.423523 0 882400 -13.423523 -13.423523 3.2702631e-08 1.5521606e-09 8.399293e-08 1.2562802e-08 -13.423523 0 882500 -13.423523 -13.423523 -1.8285007e-08 -2.6424337e-08 -2.1239284e-08 -7.1914014e-09 -13.423523 0 882534 -13.423523 -13.423523 2.8150174e-10 -1.2275741e-09 1.7788555e-09 2.9322382e-10 -13.423523 0 Loop time of 6.52106 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4230889534 -13.4235225357 -13.4235225357 Force two-norm initial, final = 0.0906745 8.35362e-12 Force max component initial, final = 0.0889469 5.78806e-12 Final line search alpha, max atom move = 1 5.78806e-12 Iterations, force evaluations = 1014 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3001 | 6.3001 | 6.3001 | 0.0 | 96.61 Neigh | 0.026475 | 0.026475 | 0.026475 | 0.0 | 0.41 Comm | 0.049701 | 0.049701 | 0.049701 | 0.0 | 0.76 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.02 Other | | 0.1435 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 882534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882534 -13.42958 -13.42958 -10.159716 1.562297 -0.080730291 -31.960714 -13.42958 0 882600 -13.43017 -13.43017 -0.68619792 -2.0528615 -0.14228594 0.1365537 -13.43017 0 882700 -13.430178 -13.430178 -0.054517065 0.16284039 -0.1768339 -0.14955769 -13.430178 0 882800 -13.430182 -13.430182 -0.19192294 -0.095682052 -0.23503326 -0.24505351 -13.430182 0 882900 -13.430185 -13.430185 -0.08232431 -0.19046323 -0.4370748 0.38056511 -13.430185 0 883000 -13.430186 -13.430186 -0.0079429909 0.01125232 -0.017576179 -0.017505114 -13.430186 0 883100 -13.430187 -13.430187 0.045580281 0.03046022 0.050812179 0.055468443 -13.430187 0 883200 -13.430187 -13.430187 -0.024541594 -0.035739318 0.026128898 -0.064014362 -13.430187 0 883300 -13.430187 -13.430187 -0.016122957 -0.032781628 0.0090989646 -0.024686207 -13.430187 0 883400 -13.430187 -13.430187 0.00062280624 0.00068434143 0.0007606988 0.0004233785 -13.430187 0 883484 -13.430187 -13.430187 0.00016183518 0.00028464819 6.7281057e-05 0.0001335763 -13.430187 0 Loop time of 6.08316 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4295797508 -13.430186615 -13.430186615 Force two-norm initial, final = 0.105957 1.05641e-06 Force max component initial, final = 0.10399 9.25676e-07 Final line search alpha, max atom move = 1 9.25676e-07 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8665 | 5.8665 | 5.8665 | 0.0 | 96.44 Neigh | 0.03501 | 0.03501 | 0.03501 | 0.0 | 0.58 Comm | 0.047219 | 0.047219 | 0.047219 | 0.0 | 0.78 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.02 Other | | 0.1332 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 883484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883484 -13.437244 -13.437244 -11.741382 1.2419811 -0.072687367 -36.393439 -13.437244 0 883500 -13.437887 -13.437887 -2.0765865 -2.1770894 -3.0790369 -0.97363327 -13.437887 0 883600 -13.438044 -13.438044 -0.065669918 -0.037811529 -0.075968878 -0.083229348 -13.438044 0 883700 -13.43805 -13.43805 0.0052051792 -0.0023956464 0.020751088 -0.0027399042 -13.43805 0 883800 -13.43805 -13.43805 -0.045693639 0.05633087 -0.08792896 -0.10548283 -13.43805 0 883900 -13.43805 -13.43805 0.00083625049 0.0011534563 0.00081827211 0.00053702302 -13.43805 0 883951 -13.43805 -13.43805 -4.0372879e-05 1.0412202e-05 -9.5222309e-05 -3.630853e-05 -13.43805 0 Loop time of 3.06578 on 1 procs for 467 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4372439264 -13.438050126 -13.438050126 Force two-norm initial, final = 0.120574 4.13538e-07 Force max component initial, final = 0.118358 3.09536e-07 Final line search alpha, max atom move = 0.5 1.54768e-07 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9253 | 2.9253 | 2.9253 | 0.0 | 95.42 Neigh | 0.046752 | 0.046752 | 0.046752 | 0.0 | 1.52 Comm | 0.025645 | 0.025645 | 0.025645 | 0.0 | 0.84 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.02 Other | | 0.06745 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 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 : 883951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883951 -13.446101 -13.446101 -13.083594 0.64639896 0.37452363 -40.271704 -13.446101 0 884000 -13.447057 -13.447057 4.7622253 3.1692169 4.7249583 6.3925007 -13.447057 0 884100 -13.447118 -13.447118 -2.1886078 -2.6815777 -1.9236217 -1.960624 -13.447118 0 884200 -13.447119 -13.447119 -0.027547712 -0.024019395 -0.023288135 -0.035335605 -13.447119 0 884300 -13.447119 -13.447119 0.010763336 -0.008066649 0.022006583 0.018350074 -13.447119 0 884400 -13.447119 -13.447119 0.0080566265 0.0056675078 0.0073869526 0.011115419 -13.447119 0 884500 -13.447119 -13.447119 -0.0052194978 0.0014052411 -0.002062692 -0.015001042 -13.447119 0 884600 -13.447119 -13.447119 -0.00063689547 -0.0057498347 -0.0031286423 0.0069677906 -13.447119 0 884700 -13.447119 -13.447119 -3.9635689e-05 -0.00011875093 -5.8362131e-05 5.8206e-05 -13.447119 0 884800 -13.447119 -13.447119 6.111499e-05 0.00010272761 -4.4970513e-05 0.00012558787 -13.447119 0 884876 -13.447119 -13.447119 -8.6559655e-06 -7.6952728e-06 -8.3345289e-06 -9.9380948e-06 -13.447119 0 Loop time of 6.02683 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4461009579 -13.447118723 -13.447118723 Force two-norm initial, final = 0.133379 4.91075e-08 Force max component initial, final = 0.130902 3.23042e-08 Final line search alpha, max atom move = 1 3.23042e-08 Iterations, force evaluations = 925 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.798 | 5.798 | 5.798 | 0.0 | 96.20 Neigh | 0.048079 | 0.048079 | 0.048079 | 0.0 | 0.80 Comm | 0.04727 | 0.04727 | 0.04727 | 0.0 | 0.78 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.02 Other | | 0.1323 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884876 -13.456091 -13.456091 -14.532552 -0.45345937 0.66863501 -43.812833 -13.456091 0 884900 -13.457169 -13.457169 -2.6107643 -3.3290183 -2.0418863 -2.4613883 -13.457169 0 885000 -13.457297 -13.457297 -0.79447716 -0.54115599 -1.3087958 -0.53347973 -13.457297 0 885100 -13.457302 -13.457302 -0.44282374 -0.25494274 -0.45516224 -0.61836625 -13.457302 0 885200 -13.457308 -13.457308 -0.18542868 -0.4277556 -1.0579639 0.92943344 -13.457308 0 885300 -13.457315 -13.457315 0.1477326 0.23255095 0.17213628 0.038510581 -13.457315 0 885400 -13.457316 -13.457316 0.01770153 0.025168491 0.16972165 -0.14178555 -13.457316 0 885500 -13.457316 -13.457316 0.010100912 0.092134253 0.0030444403 -0.064875957 -13.457316 0 885600 -13.457317 -13.457317 0.024221722 0.10765058 -0.097940446 0.062955035 -13.457317 0 885700 -13.457317 -13.457317 -0.007526647 0.011889223 -0.031983851 -0.0024853127 -13.457317 0 885800 -13.457317 -13.457317 1.9740185e-05 0.011261384 -0.010698065 -0.00050409822 -13.457317 0 885900 -13.457317 -13.457317 0.0037448235 0.0055145123 0.0021592141 0.003560744 -13.457317 0 886000 -13.457317 -13.457317 -8.2124617e-05 1.7950006e-06 -3.7043724e-05 -0.00021112513 -13.457317 0 886100 -13.457317 -13.457317 -5.3570285e-07 1.8332494e-05 -2.8634758e-05 8.6951557e-06 -13.457317 0 886168 -13.457317 -13.457317 -2.8517757e-06 -8.5851541e-06 -5.4386537e-06 5.4684806e-06 -13.457317 0 Loop time of 8.43949 on 1 procs for 1292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4560905879 -13.4573169686 -13.4573169686 Force two-norm initial, final = 0.145075 3.761e-08 Force max component initial, final = 0.142329 2.78693e-08 Final line search alpha, max atom move = 1 2.78693e-08 Iterations, force evaluations = 1292 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1359 | 8.1359 | 8.1359 | 0.0 | 96.40 Neigh | 0.050763 | 0.050763 | 0.050763 | 0.0 | 0.60 Comm | 0.065138 | 0.065138 | 0.065138 | 0.0 | 0.77 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.02 Other | | 0.186 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 886168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886168 -13.467011 -13.467011 -15.445271 -1.7340189 1.1714965 -45.773289 -13.467011 0 886200 -13.468264 -13.468264 -1.0724101 0.40817074 -1.9133997 -1.7120014 -13.468264 0 886300 -13.468381 -13.468381 -0.11149891 -0.15243773 -0.057619578 -0.12443942 -13.468381 0 886400 -13.468384 -13.468384 0.046259393 -0.10370584 0.13174444 0.11073958 -13.468384 0 886500 -13.468384 -13.468384 0.007306153 -9.7693129e-05 0.0033180849 0.018698067 -13.468384 0 886600 -13.468384 -13.468384 -0.00026597362 -0.00017251528 0.00013165495 -0.00075706052 -13.468384 0 886700 -13.468384 -13.468384 -9.9066747e-07 -5.3967576e-06 -1.0756295e-05 1.318105e-05 -13.468384 0 886800 -13.468384 -13.468384 2.2418843e-06 6.520061e-06 4.6826633e-06 -4.4770714e-06 -13.468384 0 886874 -13.468384 -13.468384 -1.3435829e-10 1.6762645e-10 -3.5490179e-10 -2.1579954e-10 -13.468384 0 Loop time of 4.67939 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4670110801 -13.4683837261 -13.4683837261 Force two-norm initial, final = 0.151706 4.69968e-11 Force max component initial, final = 0.148606 9.38617e-12 Final line search alpha, max atom move = 0.5 4.69309e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5079 | 4.5079 | 4.5079 | 0.0 | 96.34 Neigh | 0.033613 | 0.033613 | 0.033613 | 0.0 | 0.72 Comm | 0.03587 | 0.03587 | 0.03587 | 0.0 | 0.77 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.02 Other | | 0.101 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 886874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886874 -13.478389 -13.478389 -15.723281 -3.603011 2.1255843 -45.692417 -13.478389 0 886900 -13.479613 -13.479613 -1.0890097 -1.9098462 -1.3462481 -0.010934971 -13.479613 0 887000 -13.479783 -13.479783 -0.5882127 -0.25021084 -1.2185259 -0.29590133 -13.479783 0 887100 -13.479784 -13.479784 -0.048659039 -0.033478006 -0.0656671 -0.046832012 -13.479784 0 887200 -13.479785 -13.479785 -0.053136431 0.0040892665 -0.056490855 -0.1070077 -13.479785 0 887300 -13.479785 -13.479785 0.0077975848 0.0084357393 0.0079873703 0.0069696449 -13.479785 0 887400 -13.479785 -13.479785 0.00029131708 0.00093063726 0.001505235 -0.0015619211 -13.479785 0 887500 -13.479785 -13.479785 -3.4190296e-06 0.00016921915 -0.00040576012 0.00022628388 -13.479785 0 887590 -13.479785 -13.479785 5.5021425e-05 0.00012411178 -4.5931071e-06 4.5545607e-05 -13.479785 0 Loop time of 4.67265 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.478389032 -13.4797849952 -13.4797849952 Force two-norm initial, final = 0.151904 5.46508e-07 Force max component initial, final = 0.148249 4.02387e-07 Final line search alpha, max atom move = 0.5 2.01194e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4937 | 4.4937 | 4.4937 | 0.0 | 96.17 Neigh | 0.040502 | 0.040502 | 0.040502 | 0.0 | 0.87 Comm | 0.036429 | 0.036429 | 0.036429 | 0.0 | 0.78 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.02 Other | | 0.1011 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 43 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 : 887590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887590 -13.489389 -13.489389 -14.908448 -5.8624673 3.5752396 -42.438117 -13.489389 0 887600 -13.490231 -13.490231 10.228975 19.25957 24.552884 -13.125529 -13.490231 0 887700 -13.490601 -13.490601 -0.53523155 -0.67610548 -0.10191465 -0.82767454 -13.490601 0 887800 -13.490616 -13.490616 -0.0073395146 -0.07015215 -0.056228387 0.10436199 -13.490616 0 887900 -13.490618 -13.490618 -0.0036479662 -0.018729775 -0.013807485 0.021593361 -13.490618 0 888000 -13.490618 -13.490618 0.0048419306 0.011374191 0.030225307 -0.027073706 -13.490618 0 888100 -13.490618 -13.490618 0.0011383196 -0.00017604047 -0.00048588163 0.0040768809 -13.490618 0 888200 -13.490618 -13.490618 -0.00027530124 -0.00024233839 -0.00026496258 -0.00031860275 -13.490618 0 888300 -13.490618 -13.490618 -7.9263239e-08 -2.7209466e-06 -9.252679e-06 1.1735836e-05 -13.490618 0 888306 -13.490618 -13.490618 -1.3859825e-05 -1.258757e-05 -1.4803964e-05 -1.418794e-05 -13.490618 0 Loop time of 4.63287 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4893885443 -13.4906177897 -13.4906177897 Force two-norm initial, final = 0.142292 8.88786e-08 Force max component initial, final = 0.137606 4.79731e-08 Final line search alpha, max atom move = 0.5 2.39865e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4477 | 4.4477 | 4.4477 | 0.0 | 96.00 Neigh | 0.048074 | 0.048074 | 0.048074 | 0.0 | 1.04 Comm | 0.03626 | 0.03626 | 0.03626 | 0.0 | 0.78 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.02 Other | | 0.09994 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48293 ave 48293 max 48293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48293 Ave neighs/atom = 416.319 Neighbor list builds = 50 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 : 888306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888306 -13.498801 -13.498801 -12.576859 -8.2541187 5.5835452 -35.060005 -13.498801 0 888400 -13.499636 -13.499636 0.002455487 -0.22397206 0.24614376 -0.01480524 -13.499636 0 888500 -13.499639 -13.499639 -0.13060957 -0.21181656 0.11722646 -0.2972386 -13.499639 0 888600 -13.49964 -13.49964 0.071701975 0.092420667 0.1805716 -0.057886342 -13.49964 0 888700 -13.499641 -13.499641 0.033288797 0.033572797 0.038439744 0.027853849 -13.499641 0 888800 -13.499641 -13.499641 0.0048466578 0.006738634 0.0060090407 0.0017922985 -13.499641 0 888900 -13.499641 -13.499641 0.00012453955 5.8005511e-05 9.5522369e-05 0.00022009078 -13.499641 0 889000 -13.499641 -13.499641 9.4234481e-06 -7.7025126e-06 4.6633563e-05 -1.0660707e-05 -13.499641 0 889022 -13.499641 -13.499641 1.46183e-07 4.5874091e-07 3.1881119e-07 -3.3900308e-07 -13.499641 0 Loop time of 4.78453 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4988010457 -13.4996407053 -13.4996407053 Force two-norm initial, final = 0.120533 1.3111e-08 Force max component initial, final = 0.113619 3.69e-09 Final line search alpha, max atom move = 0.5 1.845e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6042 | 4.6042 | 4.6042 | 0.0 | 96.23 Neigh | 0.03764 | 0.03764 | 0.03764 | 0.0 | 0.79 Comm | 0.037266 | 0.037266 | 0.037266 | 0.0 | 0.78 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.02 Other | | 0.1045 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48331 ave 48331 max 48331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48331 Ave neighs/atom = 416.647 Neighbor list builds = 37 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 : 889022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889022 -13.505251 -13.505251 -8.602126 -10.355902 7.9689731 -23.419449 -13.505251 0 889100 -13.505611 -13.505611 0.58308647 -0.072113097 0.737416 1.0839565 -13.505611 0 889200 -13.50562 -13.50562 -0.19929117 0.50935015 -0.75302842 -0.35419524 -13.50562 0 889300 -13.505624 -13.505624 -0.14146009 -0.18497683 -0.049788594 -0.18961484 -13.505624 0 889400 -13.505625 -13.505625 0.0048600484 -0.019692467 -0.075015757 0.10928837 -13.505625 0 889500 -13.505625 -13.505625 0.023526505 0.018063513 0.098765705 -0.046249702 -13.505625 0 889600 -13.505625 -13.505625 0.0017930695 -0.00087572918 0.003947735 0.0023072028 -13.505625 0 889700 -13.505625 -13.505625 -0.00043035899 -0.00076526846 -0.0006218785 9.6069979e-05 -13.505625 0 889734 -13.505625 -13.505625 -8.3918765e-06 -9.8017668e-06 -7.8308177e-06 -7.5430451e-06 -13.505625 0 Loop time of 4.60624 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.505250893 -13.505625468 -13.505625468 Force two-norm initial, final = 0.0883798 1.7809e-07 Force max component initial, final = 0.0758614 3.93998e-08 Final line search alpha, max atom move = 0.5 1.96999e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4439 | 4.4439 | 4.4439 | 0.0 | 96.48 Neigh | 0.025589 | 0.025589 | 0.025589 | 0.0 | 0.56 Comm | 0.03532 | 0.03532 | 0.03532 | 0.0 | 0.77 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.02 Other | | 0.1005 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 889734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889734 -13.507876 -13.507876 -3.9176367 -12.075184 10.014167 -9.6918932 -13.507876 0 889800 -13.507941 -13.507941 -0.082252224 -0.064381356 -0.14302992 -0.0393454 -13.507941 0 889900 -13.507942 -13.507942 -0.03221915 -0.0044183121 -0.060775007 -0.03146413 -13.507942 0 890000 -13.507942 -13.507942 0.020299079 0.031751378 0.022230552 0.0069153059 -13.507942 0 890100 -13.507942 -13.507942 -0.01144671 -0.031770818 -0.033279516 0.030710203 -13.507942 0 890200 -13.507942 -13.507942 -0.0032400196 -0.00072466791 -0.007881208 -0.0011141828 -13.507942 0 890300 -13.507942 -13.507942 -0.0044027633 0.00050875734 -0.0085827184 -0.0051343287 -13.507942 0 890400 -13.507942 -13.507942 0.00085052434 -0.00011436213 0.0023210878 0.00034484739 -13.507942 0 890438 -13.507942 -13.507942 3.5158175e-05 -0.00015497875 0.00025460417 5.8491079e-06 -13.507942 0 Loop time of 4.61608 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5078761223 -13.5079418957 -13.5079418957 Force two-norm initial, final = 0.0600638 1.52071e-06 Force max component initial, final = 0.0391033 8.24172e-07 Final line search alpha, max atom move = 0.5 4.12086e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4758 | 4.4758 | 4.4758 | 0.0 | 96.96 Neigh | 0.0057442 | 0.0057442 | 0.0057442 | 0.0 | 0.12 Comm | 0.033957 | 0.033957 | 0.033957 | 0.0 | 0.74 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.02 Other | | 0.09964 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 890438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890438 -13.506865 -13.506865 1.7965606 -11.208705 12.114387 4.4840003 -13.506865 0 890500 -13.506887 -13.506887 0.38497055 0.40987587 0.46492712 0.28010867 -13.506887 0 890600 -13.506887 -13.506887 -0.023396058 -0.026380968 -0.044068257 0.00026104982 -13.506887 0 890700 -13.506887 -13.506887 0.0038210044 0.0092298916 0.009461955 -0.0072288333 -13.506887 0 890800 -13.506887 -13.506887 -0.0026561637 -0.0018654634 -0.0029382657 -0.003164762 -13.506887 0 890900 -13.506887 -13.506887 -3.8877051e-05 -4.06061e-05 -1.4239258e-05 -6.1785794e-05 -13.506887 0 891000 -13.506887 -13.506887 -8.0988292e-07 -9.7667078e-07 -5.9686334e-07 -8.5611464e-07 -13.506887 0 891100 -13.506887 -13.506887 -5.9909623e-08 -4.1670582e-08 -4.0903957e-08 -9.7154329e-08 -13.506887 0 891123 -13.506887 -13.506887 7.141462e-10 7.011359e-10 5.8408567e-10 8.5721702e-10 -13.506887 0 Loop time of 4.45106 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5068650828 -13.5068872581 -13.5068872581 Force two-norm initial, final = 0.0554641 4.71594e-12 Force max component initial, final = 0.0392256 2.77558e-12 Final line search alpha, max atom move = 1 2.77558e-12 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3137 | 4.3137 | 4.3137 | 0.0 | 96.91 Neigh | 0.0064511 | 0.0064511 | 0.0064511 | 0.0 | 0.14 Comm | 0.03284 | 0.03284 | 0.03284 | 0.0 | 0.74 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.02 Other | | 0.09715 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 891123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891123 -13.503391 -13.503391 5.78541 -9.8651092 12.431625 14.789714 -13.503391 0 891200 -13.503524 -13.503524 0.35837699 -0.27554397 1.0890993 0.2615756 -13.503524 0 891300 -13.503525 -13.503525 -0.029065188 -0.064456406 0.027076433 -0.049815591 -13.503525 0 891400 -13.503525 -13.503525 0.0022076167 0.02481614 0.031228124 -0.049421414 -13.503525 0 891500 -13.503525 -13.503525 -0.0012838148 -0.0012836399 -0.0011479038 -0.0014199007 -13.503525 0 891600 -13.503525 -13.503525 0.0012522205 0.0025363066 0.0027123316 -0.0014919767 -13.503525 0 891700 -13.503525 -13.503525 1.1918586e-05 -1.0496257e-05 -3.4755493e-06 4.9727563e-05 -13.503525 0 891800 -13.503525 -13.503525 -9.3005406e-07 -1.1411122e-06 -1.214955e-06 -4.3409493e-07 -13.503525 0 891829 -13.503525 -13.503525 -6.3404503e-10 1.8536679e-08 -1.7820252e-08 -2.6185616e-09 -13.503525 0 Loop time of 4.53865 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5033914827 -13.5035247493 -13.5035247493 Force two-norm initial, final = 0.0709567 4.63514e-09 Force max component initial, final = 0.0478906 8.47636e-10 Final line search alpha, max atom move = 0.5 4.23818e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3877 | 4.3877 | 4.3877 | 0.0 | 96.67 Neigh | 0.015909 | 0.015909 | 0.015909 | 0.0 | 0.35 Comm | 0.034256 | 0.034256 | 0.034256 | 0.0 | 0.75 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.02 Other | | 0.0998 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 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 : 891829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891829 -13.498829 -13.498829 7.5405147 -8.622754 11.525616 19.718682 -13.498829 0 891900 -13.499049 -13.499049 -0.41705268 -0.048466878 -0.73013266 -0.47255849 -13.499049 0 892000 -13.499053 -13.499053 0.094269243 0.31424499 0.51001366 -0.54145093 -13.499053 0 892100 -13.499054 -13.499054 0.0066968788 -0.041489894 0.065201836 -0.0036213047 -13.499054 0 892200 -13.499054 -13.499054 -0.016248328 0.018059037 -0.0065379152 -0.060266104 -13.499054 0 892300 -13.499054 -13.499054 -0.0025819201 0.0090595783 0.0023895932 -0.019194932 -13.499054 0 892400 -13.499054 -13.499054 0.004170647 0.0074405845 0.0055300293 -0.00045867279 -13.499054 0 892500 -13.499054 -13.499054 0.003061576 0.0016584793 0.0022556071 0.0052706417 -13.499054 0 892600 -13.499054 -13.499054 -6.0913679e-05 0.0018119504 -0.0015179622 -0.0004767292 -13.499054 0 892700 -13.499054 -13.499054 -0.00020305894 -0.0031713306 0.00023891128 0.0023232425 -13.499054 0 892800 -13.499054 -13.499054 0.00094672934 -0.00036111992 0.0031015187 9.9789236e-05 -13.499054 0 892900 -13.499054 -13.499054 -8.3839432e-05 0.00013592759 -0.00050100285 0.00011355696 -13.499054 0 893000 -13.499054 -13.499054 -0.00026190957 -0.00035189383 -0.00014345036 -0.00029038453 -13.499054 0 893100 -13.499054 -13.499054 2.0655401e-07 -5.6162519e-09 8.8330321e-07 -2.5802494e-07 -13.499054 0 893189 -13.499054 -13.499054 -2.4081591e-08 -2.1624685e-08 -1.3212639e-08 -3.7407449e-08 -13.499054 0 Loop time of 8.8486 on 1 procs for 1360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4988291661 -13.4990538039 -13.4990538039 Force two-norm initial, final = 0.0802024 1.47888e-10 Force max component initial, final = 0.0638621 1.21143e-10 Final line search alpha, max atom move = 1 1.21143e-10 Iterations, force evaluations = 1360 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5803 | 8.5803 | 8.5803 | 0.0 | 96.97 Neigh | 0.010348 | 0.010348 | 0.010348 | 0.0 | 0.12 Comm | 0.064494 | 0.064494 | 0.064494 | 0.0 | 0.73 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.02 Other | | 0.1917 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 893189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893189 -13.494187 -13.494187 7.555566 -7.1633316 9.7701151 20.059914 -13.494187 0 893200 -13.494363 -13.494363 -2.5954274 -6.0339256 7.0445747 -8.7969314 -13.494363 0 893300 -13.494419 -13.494419 0.14577283 0.18960794 0.14087916 0.10683139 -13.494419 0 893400 -13.494422 -13.494422 -0.15212961 -0.074876938 -0.16542677 -0.21608512 -13.494422 0 893500 -13.494422 -13.494422 0.087100908 0.073134707 0.013238815 0.1749292 -13.494422 0 893600 -13.494422 -13.494422 0.0041854655 0.00026189197 0.0089546565 0.0033398481 -13.494422 0 893700 -13.494422 -13.494422 6.179486e-05 0.00024234449 -0.00019875045 0.00014179053 -13.494422 0 893800 -13.494422 -13.494422 1.4130236e-05 2.489814e-05 -2.6627666e-05 4.4120235e-05 -13.494422 0 893900 -13.494422 -13.494422 3.7580396e-08 -1.2567246e-06 -5.4053914e-07 1.9100049e-06 -13.494422 0 893905 -13.494422 -13.494422 5.9570893e-08 -1.8555042e-07 3.6219993e-07 2.0631673e-09 -13.494422 0 Loop time of 4.65133 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4941869573 -13.4944224388 -13.4944224388 Force two-norm initial, final = 0.0771801 9.61862e-09 Force max component initial, final = 0.0649815 1.81399e-09 Final line search alpha, max atom move = 0.5 9.06997e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5026 | 4.5026 | 4.5026 | 0.0 | 96.80 Neigh | 0.012949 | 0.012949 | 0.012949 | 0.0 | 0.28 Comm | 0.034392 | 0.034392 | 0.034392 | 0.0 | 0.74 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.02 Other | | 0.1005 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48321 ave 48321 max 48321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48321 Ave neighs/atom = 416.56 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 : 893905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893905 -13.490075 -13.490075 6.9832684 -5.4627247 8.1368124 18.275717 -13.490075 0 894000 -13.490265 -13.490265 -0.44641117 -0.25765164 -0.27673153 -0.80485033 -13.490265 0 894100 -13.490266 -13.490266 -0.0028941546 -0.11827716 0.059034968 0.050559732 -13.490266 0 894200 -13.490266 -13.490266 0.037504904 0.031128438 0.088222004 -0.0068357283 -13.490266 0 894300 -13.490266 -13.490266 -0.020354751 -0.030537929 -0.012171182 -0.018355143 -13.490266 0 894400 -13.490266 -13.490266 0.030321786 0.04590784 0.017286238 0.027771281 -13.490266 0 894500 -13.490266 -13.490266 -0.019608053 -0.018812315 -0.014568974 -0.02544287 -13.490266 0 894600 -13.490266 -13.490266 0.0011908828 -0.00045206551 0.0020064893 0.0020182247 -13.490266 0 894700 -13.490266 -13.490266 -6.0611258e-05 -3.1569537e-05 -0.00011668189 -3.3582353e-05 -13.490266 0 894800 -13.490266 -13.490266 -2.639958e-06 -2.0991837e-06 -1.8232858e-06 -3.9974045e-06 -13.490266 0 894900 -13.490266 -13.490266 -1.2266266e-07 -3.9418195e-08 1.475764e-07 -4.7614619e-07 -13.490266 0 894988 -13.490266 -13.490266 -3.7165563e-10 -9.0023725e-10 -8.623081e-11 -1.2849882e-10 -13.490266 0 Loop time of 6.97574 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 = -13.4900750836 -13.4902661885 -13.4902661885 Force two-norm initial, final = 0.0683437 2.97522e-12 Force max component initial, final = 0.0592152 2.91778e-12 Final line search alpha, max atom move = 1 2.91778e-12 Iterations, force evaluations = 1083 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7584 | 6.7584 | 6.7584 | 0.0 | 96.88 Neigh | 0.012772 | 0.012772 | 0.012772 | 0.0 | 0.18 Comm | 0.05141 | 0.05141 | 0.05141 | 0.0 | 0.74 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.02 Other | | 0.1517 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 Neighbor list builds = 13 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894988 -13.486845 -13.486845 5.4742881 -3.8127191 5.817606 14.417977 -13.486845 0 895000 -13.486941 -13.486941 -0.77041873 -0.37831771 -0.482555 -1.4503835 -13.486941 0 895100 -13.486961 -13.486961 -0.003579442 -0.14366936 0.47272654 -0.3397955 -13.486961 0 895200 -13.486964 -13.486964 -0.13746004 -0.44328415 0.055303244 -0.02439921 -13.486964 0 895300 -13.486965 -13.486965 0.08260353 0.043555523 0.033002072 0.171253 -13.486965 0 895400 -13.486965 -13.486965 -0.011810575 -0.01599966 -0.012453414 -0.0069786519 -13.486965 0 895500 -13.486965 -13.486965 -0.0080275237 -0.0060712588 -0.0085817938 -0.0094295183 -13.486965 0 895600 -13.486965 -13.486965 -1.6350711e-05 -0.00027351242 0.00028190802 -5.7447723e-05 -13.486965 0 895700 -13.486965 -13.486965 1.5607129e-05 -4.7608461e-05 -5.9131303e-05 0.00015356115 -13.486965 0 895720 -13.486965 -13.486965 -2.5919593e-07 6.305467e-07 -8.2251672e-07 -5.8561778e-07 -13.486965 0 Loop time of 4.76051 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4868446176 -13.4869647245 -13.4869647245 Force two-norm initial, final = 0.0528085 2.8576e-08 Force max component initial, final = 0.0467257 6.8125e-09 Final line search alpha, max atom move = 0.5 3.40625e-09 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6104 | 4.6104 | 4.6104 | 0.0 | 96.85 Neigh | 0.008601 | 0.008601 | 0.008601 | 0.0 | 0.18 Comm | 0.035587 | 0.035587 | 0.035587 | 0.0 | 0.75 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.02 Other | | 0.1049 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48321 ave 48321 max 48321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48321 Ave neighs/atom = 416.56 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 : 895720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895720 -13.484671 -13.484671 3.7258943 -2.372895 3.7714816 9.7790964 -13.484671 0 895800 -13.484724 -13.484724 0.01953579 -0.50644048 0.30661305 0.2584348 -13.484724 0 895900 -13.484726 -13.484726 0.076176293 -0.0098872145 0.1406365 0.09777959 -13.484726 0 896000 -13.484726 -13.484726 -0.02834119 0.016776113 -0.11596229 0.014162609 -13.484726 0 896100 -13.484726 -13.484726 0.0084862469 0.015836193 0.0067765606 0.002845987 -13.484726 0 896200 -13.484726 -13.484726 -0.0060365283 -0.0039950193 -0.0073357585 -0.0067788069 -13.484726 0 896300 -13.484726 -13.484726 -6.4497188e-05 -0.00026769908 -0.00094211807 0.0010163256 -13.484726 0 896303 -13.484726 -13.484726 6.1593523e-05 -0.00028737033 0.00025301835 0.00021913255 -13.484726 0 Loop time of 3.80258 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4846706967 -13.4847262906 -13.4847262906 Force two-norm initial, final = 0.0354636 1.71048e-06 Force max component initial, final = 0.0316974 9.31609e-07 Final line search alpha, max atom move = 1 9.31609e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6853 | 3.6853 | 3.6853 | 0.0 | 96.92 Neigh | 0.00438 | 0.00438 | 0.00438 | 0.0 | 0.12 Comm | 0.028376 | 0.028376 | 0.028376 | 0.0 | 0.75 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.02 Other | | 0.08375 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 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 : 896303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896303 -13.483636 -13.483636 1.6869311 -1.369238 1.7616371 4.668394 -13.483636 0 896400 -13.483649 -13.483649 0.0041545747 0.048107498 0.010464514 -0.046108288 -13.483649 0 896500 -13.483649 -13.483649 0.04543806 0.034956689 0.063620564 0.037736925 -13.483649 0 896600 -13.483649 -13.483649 0.00019145792 -0.011749027 0.0065559083 0.0057674926 -13.483649 0 896700 -13.483649 -13.483649 -0.0035616543 -0.0032812807 -0.0029067787 -0.0044969035 -13.483649 0 896800 -13.483649 -13.483649 0.0014801991 0.0011959347 0.0008174971 0.0024271655 -13.483649 0 896900 -13.483649 -13.483649 -0.00088372314 -0.00061013318 -0.00022649534 -0.0018145409 -13.483649 0 897000 -13.483649 -13.483649 0.00071977808 -6.924518e-05 0.00040610125 0.0018224782 -13.483649 0 897100 -13.483649 -13.483649 -0.0011272363 -0.00067033781 -0.0017400285 -0.00097134246 -13.483649 0 897200 -13.483649 -13.483649 -7.9694323e-07 -1.5782122e-05 -2.5175497e-06 1.5908842e-05 -13.483649 0 897256 -13.483649 -13.483649 8.3636581e-06 -1.6416528e-06 1.5245263e-05 1.1487364e-05 -13.483649 0 Loop time of 5.97933 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4836359362 -13.4836488792 -13.4836488792 Force two-norm initial, final = 0.0170738 6.34479e-08 Force max component initial, final = 0.0151337 4.94234e-08 Final line search alpha, max atom move = 1 4.94234e-08 Iterations, force evaluations = 953 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7977 | 5.7977 | 5.7977 | 0.0 | 96.96 Neigh | 0.0040519 | 0.0040519 | 0.0040519 | 0.0 | 0.07 Comm | 0.044974 | 0.044974 | 0.044974 | 0.0 | 0.75 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.02 Other | | 0.1314 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 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 : 897256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897256 -13.483771 -13.483771 -0.24330803 -0.012934646 -0.2005022 -0.51648724 -13.483771 0 897300 -13.483771 -13.483771 0.01340643 0.03144644 0.0012477835 0.0075250662 -13.483771 0 897400 -13.483771 -13.483771 -0.0035019148 0.00040594818 -0.0082710873 -0.0026406051 -13.483771 0 897500 -13.483771 -13.483771 8.9623518e-05 -0.0029439799 0.0019028429 0.0013100075 -13.483771 0 897600 -13.483771 -13.483771 0.00039606201 0.00087388247 0.00038292703 -6.8623472e-05 -13.483771 0 897700 -13.483771 -13.483771 -0.0001215101 0.0006396723 0.00035730884 -0.0013615114 -13.483771 0 897800 -13.483771 -13.483771 0.0004613127 0.00040673478 0.00037754758 0.00059965576 -13.483771 0 897900 -13.483771 -13.483771 -4.0790406e-06 -8.5229489e-06 -8.5251569e-06 4.8109841e-06 -13.483771 0 897962 -13.483771 -13.483771 -1.5327573e-09 -2.8218501e-09 5.6438086e-10 -2.3408026e-09 -13.483771 0 Loop time of 4.6332 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.483771277 -13.483771425 -13.483771425 Force two-norm initial, final = 0.00182252 5.5598e-10 Force max component initial, final = 0.00167441 1.21657e-10 Final line search alpha, max atom move = 0.5 6.08283e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4955 | 4.4955 | 4.4955 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034367 | 0.034367 | 0.034367 | 0.0 | 0.74 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.02 Other | | 0.1024 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897962 -13.485077 -13.485077 -1.9848802 1.4415058 -2.0451835 -5.350963 -13.485077 0 898000 -13.485094 -13.485094 -0.076089905 -0.061969713 -0.17763739 0.01133739 -13.485094 0 898100 -13.485095 -13.485095 0.067561781 -0.00065384279 0.037519806 0.16581938 -13.485095 0 898200 -13.485095 -13.485095 -0.0056297907 -0.0081463878 0.015197877 -0.023940862 -13.485095 0 898300 -13.485095 -13.485095 -0.035782245 -0.047917352 -0.043037724 -0.016391659 -13.485095 0 898400 -13.485095 -13.485095 8.0133567e-05 7.0345474e-05 0.00021510907 -4.5053844e-05 -13.485095 0 898500 -13.485095 -13.485095 -8.358359e-06 2.082136e-05 -4.7348555e-05 1.4521185e-06 -13.485095 0 898519 -13.485095 -13.485095 -3.2717741e-05 -3.3780471e-05 -3.2257194e-05 -3.2115557e-05 -13.485095 0 Loop time of 3.65595 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 = -13.4850770743 -13.4850952219 -13.4850952219 Force two-norm initial, final = 0.019504 1.84038e-07 Force max component initial, final = 0.0173472 1.09503e-07 Final line search alpha, max atom move = 1 1.09503e-07 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5397 | 3.5397 | 3.5397 | 0.0 | 96.82 Neigh | 0.0081627 | 0.0081627 | 0.0081627 | 0.0 | 0.22 Comm | 0.027371 | 0.027371 | 0.027371 | 0.0 | 0.75 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.02 Other | | 0.07994 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 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 : 898519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898519 -13.487511 -13.487511 -3.8443121 2.6753306 -3.9456338 -10.262633 -13.487511 0 898600 -13.487575 -13.487575 -0.10412708 -0.17728326 -0.11962169 -0.015476292 -13.487575 0 898700 -13.487575 -13.487575 0.0042368849 -0.097409791 0.13905958 -0.028939136 -13.487575 0 898800 -13.487575 -13.487575 -0.024580858 -0.028280703 -0.039528008 -0.0059338625 -13.487575 0 898900 -13.487575 -13.487575 -0.0093525737 -0.0034504043 -0.015100708 -0.009506609 -13.487575 0 899000 -13.487575 -13.487575 -0.00085444717 -0.00049670276 -0.0013229505 -0.00074368822 -13.487575 0 899100 -13.487575 -13.487575 -1.8548375e-06 -2.510869e-06 -3.1574449e-06 1.0380155e-07 -13.487575 0 899200 -13.487575 -13.487575 -1.2848316e-07 -2.0555454e-07 -6.6452443e-08 -1.1344249e-07 -13.487575 0 899225 -13.487575 -13.487575 2.9652981e-11 2.2279557e-09 -8.776317e-10 -1.2613651e-09 -13.487575 0 Loop time of 4.61577 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4875114191 -13.4875751767 -13.4875751767 Force two-norm initial, final = 0.0373214 1.89795e-10 Force max component initial, final = 0.033268 3.98006e-11 Final line search alpha, max atom move = 0.5 1.99003e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4687 | 4.4687 | 4.4687 | 0.0 | 96.81 Neigh | 0.010293 | 0.010293 | 0.010293 | 0.0 | 0.22 Comm | 0.034408 | 0.034408 | 0.034408 | 0.0 | 0.75 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.02 Other | | 0.1014 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 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 : 899225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899225 -13.490965 -13.490965 -5.3996252 3.8474809 -5.7449534 -14.301403 -13.490965 0 899300 -13.491092 -13.491092 -0.1911969 -0.039282972 -0.6228637 0.088555982 -13.491092 0 899400 -13.491092 -13.491092 0.0035441524 0.0078597333 0.030080691 -0.027307967 -13.491092 0 899500 -13.491092 -13.491092 0.00067412858 -0.014596905 0.011509662 0.0051096288 -13.491092 0 899600 -13.491092 -13.491092 0.0056819946 0.00069898669 0.00070345951 0.015643538 -13.491092 0 899700 -13.491092 -13.491092 8.9377175e-06 6.1516846e-06 5.6017959e-06 1.5059672e-05 -13.491092 0 899800 -13.491092 -13.491092 4.7021875e-06 4.2309685e-06 4.1379799e-06 5.7376141e-06 -13.491092 0 899900 -13.491092 -13.491092 4.0505297e-08 3.1108392e-08 3.1539101e-08 5.8868396e-08 -13.491092 0 899949 -13.491092 -13.491092 8.0331641e-10 2.1090942e-09 -3.1011759e-10 6.1097258e-10 -13.491092 0 Loop time of 4.69815 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4909650995 -13.4910924599 -13.4910924599 Force two-norm initial, final = 0.0523872 1.04322e-11 Force max component initial, final = 0.0463544 6.83439e-12 Final line search alpha, max atom move = 0.5 3.4172e-12 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.541 | 4.541 | 4.541 | 0.0 | 96.66 Neigh | 0.018529 | 0.018529 | 0.018529 | 0.0 | 0.39 Comm | 0.035089 | 0.035089 | 0.035089 | 0.0 | 0.75 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.02 Other | | 0.1025 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 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 : 899949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899949 -13.495227 -13.495227 -6.4622695 5.2929107 -7.4706873 -17.209032 -13.495227 0 900000 -13.495406 -13.495406 -0.22161144 -0.2582824 -1.1144467 0.70789478 -13.495406 0 900100 -13.495413 -13.495413 0.43157812 0.084219698 0.77897601 0.43153866 -13.495413 0 900200 -13.495415 -13.495415 0.093966753 0.12817342 0.12881734 0.024909504 -13.495415 0 900300 -13.495417 -13.495417 0.0058503186 0.0060882806 0.0056142156 0.0058484597 -13.495417 0 900400 -13.495417 -13.495417 0.003651473 0.0048484201 0.0029203055 0.0031856933 -13.495417 0 900500 -13.495417 -13.495417 -0.00096203024 -0.0010184497 -0.0019568752 8.9234143e-05 -13.495417 0 900586 -13.495417 -13.495417 -0.00044648315 -0.00021067225 -0.00039596469 -0.00073281253 -13.495417 0 Loop time of 4.17708 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 = -13.4952269471 -13.4954165872 -13.4954165872 Force two-norm initial, final = 0.0642563 2.82013e-06 Force max component initial, final = 0.0557687 2.3749e-06 Final line search alpha, max atom move = 1 2.3749e-06 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0352 | 4.0352 | 4.0352 | 0.0 | 96.60 Neigh | 0.018769 | 0.018769 | 0.018769 | 0.0 | 0.45 Comm | 0.03144 | 0.03144 | 0.03144 | 0.0 | 0.75 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.02 Other | | 0.09084 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 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 : 900586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900586 -13.4999 -13.4999 -6.9583066 6.7628479 -9.1134539 -18.524314 -13.4999 0 900600 -13.500084 -13.500084 0.82258556 -0.15594926 1.7936761 0.83002988 -13.500084 0 900700 -13.500119 -13.500119 0.2374988 0.45888858 0.086660866 0.16694695 -13.500119 0 900800 -13.500122 -13.500122 0.0076410188 -0.16607164 0.14680642 0.042188269 -13.500122 0 900900 -13.500123 -13.500123 -0.13288646 -0.064925953 -0.35353801 0.019804586 -13.500123 0 901000 -13.500124 -13.500124 -0.003225284 -0.0015541458 -0.0028247507 -0.0052969556 -13.500124 0 901100 -13.500124 -13.500124 0.0021830943 0.001494557 -0.0019176911 0.006972417 -13.500124 0 901200 -13.500124 -13.500124 -0.00052727146 -0.0004168514 0.00023613961 -0.0014011026 -13.500124 0 901205 -13.500124 -13.500124 0.00018203564 0.00013238456 0.00020513874 0.00020858362 -13.500124 0 Loop time of 3.92917 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4998999431 -13.5001244839 -13.5001244839 Force two-norm initial, final = 0.0715317 1.16079e-06 Force max component initial, final = 0.0600182 6.75842e-07 Final line search alpha, max atom move = 1 6.75842e-07 Iterations, force evaluations = 619 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7966 | 3.7966 | 3.7966 | 0.0 | 96.63 Neigh | 0.015718 | 0.015718 | 0.015718 | 0.0 | 0.40 Comm | 0.029893 | 0.029893 | 0.029893 | 0.0 | 0.76 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.02 Other | | 0.08608 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 901205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901205 -13.504324 -13.504324 -6.6022843 8.2638197 -10.508055 -17.562617 -13.504324 0 901300 -13.504519 -13.504519 0.22069932 -0.29564404 0.62214638 0.33559562 -13.504519 0 901400 -13.504522 -13.504522 -0.00053250325 -0.11860778 0.043428285 0.073581989 -13.504522 0 901500 -13.504523 -13.504523 -0.19172425 -0.11123217 -0.024344819 -0.43959576 -13.504523 0 901600 -13.504525 -13.504525 0.040263268 0.064398572 0.057272259 -0.00088102631 -13.504525 0 901700 -13.504525 -13.504525 0.0044570055 0.006447324 0.029037266 -0.022113574 -13.504525 0 901800 -13.504525 -13.504525 -0.00012230409 -0.00056686238 0.00020480242 -4.8523037e-06 -13.504525 0 901900 -13.504525 -13.504525 -0.00010416933 -0.00023069905 0.00011293126 -0.00019474021 -13.504525 0 901910 -13.504525 -13.504525 1.3859558e-05 2.4631525e-05 0.00012264478 -0.00010569763 -13.504525 0 Loop time of 4.62962 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5043242269 -13.5045252181 -13.5045252181 Force two-norm initial, final = 0.0724883 6.28062e-07 Force max component initial, final = 0.0568895 3.97252e-07 Final line search alpha, max atom move = 0.5 1.98626e-07 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4762 | 4.4762 | 4.4762 | 0.0 | 96.69 Neigh | 0.016128 | 0.016128 | 0.016128 | 0.0 | 0.35 Comm | 0.034964 | 0.034964 | 0.034964 | 0.0 | 0.76 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.02 Other | | 0.1015 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 901910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901910 -13.507505 -13.507505 -4.6049486 9.7797211 -11.448212 -12.146355 -13.507505 0 902000 -13.507608 -13.507608 0.038964988 -0.23589119 0.24867953 0.10410663 -13.507608 0 902100 -13.507609 -13.507609 -0.1280635 -0.040518829 -0.19077506 -0.15289662 -13.507609 0 902200 -13.507609 -13.507609 0.045104525 0.0054309378 0.04816639 0.081716248 -13.507609 0 902300 -13.507609 -13.507609 0.0019018344 -0.0060213653 0.0083694404 0.0033574281 -13.507609 0 902400 -13.507609 -13.507609 -0.00058721213 -0.002282455 -0.0011716518 0.0016924704 -13.507609 0 902500 -13.507609 -13.507609 -0.0010873089 -0.0012337911 -0.00095804736 -0.0010700883 -13.507609 0 902600 -13.507609 -13.507609 -3.2618958e-06 -2.2418616e-06 3.070127e-06 -1.0613953e-05 -13.507609 0 902616 -13.507609 -13.507609 -4.3773315e-08 -5.5709312e-08 -4.1594731e-08 -3.4015903e-08 -13.507609 0 Loop time of 4.64696 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.5075054043 -13.5076091898 -13.5076091898 Force two-norm initial, final = 0.0632211 1.44908e-08 Force max component initial, final = 0.0393365 2.81893e-09 Final line search alpha, max atom move = 0.5 1.40946e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4975 | 4.4975 | 4.4975 | 0.0 | 96.78 Neigh | 0.011788 | 0.011788 | 0.011788 | 0.0 | 0.25 Comm | 0.034819 | 0.034819 | 0.034819 | 0.0 | 0.75 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.02 Other | | 0.1019 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902616 -13.508142 -13.508142 -0.79250075 11.333766 -11.516401 -2.1948664 -13.508142 0 902700 -13.508155 -13.508155 0.0088905252 -0.0055926633 0.024083395 0.0081808437 -13.508155 0 902800 -13.508155 -13.508155 0.0029193258 -0.0013614462 0.007499836 0.0026195876 -13.508155 0 902900 -13.508155 -13.508155 -4.0532266e-05 1.618826e-05 -9.545782e-05 -4.2327239e-05 -13.508155 0 902999 -13.508155 -13.508155 -7.2090035e-06 -7.3054115e-06 -4.6203093e-06 -9.7012898e-06 -13.508155 0 Loop time of 2.54705 on 1 procs for 383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5081416714 -13.5081546498 -13.5081546498 Force two-norm initial, final = 0.052824 5.55022e-08 Force max component initial, final = 0.0372911 3.14139e-08 Final line search alpha, max atom move = 1 3.14139e-08 Iterations, force evaluations = 383 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4698 | 2.4698 | 2.4698 | 0.0 | 96.97 Neigh | 0.0016937 | 0.0016937 | 0.0016937 | 0.0 | 0.07 Comm | 0.018848 | 0.018848 | 0.018848 | 0.0 | 0.74 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.02 Other | | 0.05625 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 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 : 902999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902999 -13.505094 -13.505094 4.6955207 12.129337 -10.456003 12.413228 -13.505094 0 903000 -13.505107 -13.505107 -4.4863947 -2.3160028 -6.3149203 -4.8282611 -13.505107 0 903100 -13.505195 -13.505195 -0.28279737 -0.37760683 -0.40006332 -0.070721975 -13.505195 0 903200 -13.505196 -13.505196 -0.13540225 -0.16447599 -0.097099276 -0.14463147 -13.505196 0 903300 -13.505196 -13.505196 -0.0024518535 8.0871559e-05 0.055660403 -0.063096835 -13.505196 0 903400 -13.505196 -13.505196 -0.002082455 0.0031970617 -0.010056752 0.00061232517 -13.505196 0 903500 -13.505196 -13.505196 0.0012608437 -0.00070202399 0.003835337 0.00064921813 -13.505196 0 903600 -13.505196 -13.505196 -7.1792009e-05 -4.5162325e-05 -0.00010858636 -6.1627344e-05 -13.505196 0 903700 -13.505196 -13.505196 5.1561374e-06 3.7791715e-06 1.1201274e-05 4.8796687e-07 -13.505196 0 903705 -13.505196 -13.505196 2.6713809e-09 -2.6611636e-07 1.1353219e-07 1.6059831e-07 -13.505196 0 Loop time of 4.55901 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5050944967 -13.505195947 -13.505195947 Force two-norm initial, final = 0.0661833 2.36345e-08 Force max component initial, final = 0.0401941 4.59678e-09 Final line search alpha, max atom move = 0.5 2.29839e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4126 | 4.4126 | 4.4126 | 0.0 | 96.79 Neigh | 0.011006 | 0.011006 | 0.011006 | 0.0 | 0.24 Comm | 0.034254 | 0.034254 | 0.034254 | 0.0 | 0.75 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.02 Other | | 0.1002 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 903705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903705 -13.498085 -13.498085 10.895678 11.728558 -8.6548618 29.613337 -13.498085 0 903800 -13.498573 -13.498573 -1.9756333 -1.8341101 -2.66467 -1.4281197 -13.498573 0 903900 -13.498579 -13.498579 -0.0053154396 -0.03983497 0.047976153 -0.024087501 -13.498579 0 904000 -13.498579 -13.498579 -0.0043570237 0.0097964271 -0.0060664283 -0.01680107 -13.498579 0 904100 -13.498579 -13.498579 0.0010672161 0.0004901177 0.0021291042 0.00058242644 -13.498579 0 904200 -13.498579 -13.498579 0.0024624448 0.0025281133 0.0014797422 0.0033794787 -13.498579 0 904300 -13.498579 -13.498579 0.00044876226 0.0020483121 0.00036788154 -0.0010699069 -13.498579 0 904400 -13.498579 -13.498579 0.0014761889 0.001096195 0.0004732655 0.0028591062 -13.498579 0 904500 -13.498579 -13.498579 -0.00065549254 -0.00097225852 -8.3941992e-05 -0.0009102771 -13.498579 0 904600 -13.498579 -13.498579 -0.00080942367 -0.0011672779 -0.0015170406 0.00025604746 -13.498579 0 904622 -13.498579 -13.498579 -6.3900294e-05 1.7464805e-05 -3.9601839e-05 -0.00016956385 -13.498579 0 Loop time of 6.12564 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4980845522 -13.4985792992 -13.4985792992 Force two-norm initial, final = 0.108831 1.18734e-06 Force max component initial, final = 0.0959012 5.49069e-07 Final line search alpha, max atom move = 1 5.49069e-07 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9156 | 5.9156 | 5.9156 | 0.0 | 96.57 Neigh | 0.028573 | 0.028573 | 0.028573 | 0.0 | 0.47 Comm | 0.046391 | 0.046391 | 0.046391 | 0.0 | 0.76 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.02 Other | | 0.1338 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 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 : 904622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904622 -13.488047 -13.488047 16.133895 9.8857415 -6.3339599 44.849902 -13.488047 0 904700 -13.48908 -13.48908 -1.7686452 -2.4068196 2.4584506 -5.3575666 -13.48908 0 904800 -13.489098 -13.489098 -0.12922711 -0.20827058 -0.22915079 0.049740052 -13.489098 0 904900 -13.489099 -13.489099 0.10822728 0.29611143 0.36893925 -0.34036884 -13.489099 0 905000 -13.489102 -13.489102 0.06415787 0.048021646 0.1019368 0.042515165 -13.489102 0 905100 -13.489103 -13.489103 -0.0030969906 -0.0039024444 -0.0066723374 0.00128381 -13.489103 0 905200 -13.489103 -13.489103 5.2237179e-05 2.6272976e-05 0.00032413753 -0.00019369897 -13.489103 0 905300 -13.489103 -13.489103 4.5977831e-06 1.4485017e-05 -1.7043382e-05 1.6351715e-05 -13.489103 0 905338 -13.489103 -13.489103 1.0430199e-07 3.0463789e-07 -2.8355826e-08 3.6623915e-08 -13.489103 0 Loop time of 4.57437 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4880470409 -13.4891029406 -13.4891029406 Force two-norm initial, final = 0.153292 8.34596e-09 Force max component initial, final = 0.14529 1.96401e-09 Final line search alpha, max atom move = 0.5 9.82006e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4068 | 4.4068 | 4.4068 | 0.0 | 96.34 Neigh | 0.032275 | 0.032275 | 0.032275 | 0.0 | 0.71 Comm | 0.035332 | 0.035332 | 0.035332 | 0.0 | 0.77 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.02 Other | | 0.099 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905338 -13.476543 -13.476543 19.223652 7.3284203 -4.2094946 54.55203 -13.476543 0 905400 -13.478002 -13.478002 -0.18663158 -0.36040681 0.0047066215 -0.20419454 -13.478002 0 905500 -13.478041 -13.478041 -0.027798524 -0.16304928 -0.029880821 0.10953453 -13.478041 0 905600 -13.478042 -13.478042 -0.34164035 -0.41392303 -0.44051916 -0.17047885 -13.478042 0 905700 -13.478042 -13.478042 -0.0010041401 -0.0069634402 -0.013084189 0.017035209 -13.478042 0 905800 -13.478043 -13.478043 -0.0033467796 -0.0024511644 -0.0039042751 -0.0036848992 -13.478043 0 905900 -13.478043 -13.478043 -0.0015802959 0.0010551589 -0.0051665361 -0.00062951038 -13.478043 0 906000 -13.478043 -13.478043 0.00016642383 -0.0007990614 0.00076517596 0.00053315693 -13.478043 0 906100 -13.478043 -13.478043 -1.0296567e-05 -3.9453914e-06 -2.6884778e-05 -5.9530726e-08 -13.478043 0 906200 -13.478043 -13.478043 -8.2682052e-06 -8.5804441e-06 2.7807159e-05 -4.4031331e-05 -13.478043 0 906299 -13.478043 -13.478043 1.6352911e-05 1.6556372e-05 4.2007534e-06 2.8301607e-05 -13.478043 0 Loop time of 6.2605 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4765432237 -13.478042668 -13.478042668 Force two-norm initial, final = 0.182718 1.10099e-07 Force max component initial, final = 0.176802 9.1714e-08 Final line search alpha, max atom move = 1 9.1714e-08 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.038 | 6.038 | 6.038 | 0.0 | 96.45 Neigh | 0.03887 | 0.03887 | 0.03887 | 0.0 | 0.62 Comm | 0.047531 | 0.047531 | 0.047531 | 0.0 | 0.76 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.02 Other | | 0.1349 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 906299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906299 -13.464937 -13.464937 20.266833 4.5273086 -2.5405845 58.813774 -13.464937 0 906300 -13.465022 -13.465022 -11.433638 -13.433163 -15.079858 -5.7878908 -13.465022 0 906400 -13.466598 -13.466598 -2.4247785 -2.41238 -0.24315162 -4.6188038 -13.466598 0 906500 -13.466609 -13.466609 0.00011161829 0.002634216 -0.0067973951 0.004498034 -13.466609 0 906600 -13.466609 -13.466609 0.0022001927 0.0020085039 0.0036395138 0.00095256034 -13.466609 0 906700 -13.466609 -13.466609 0.0019708329 0.00099621478 0.0029523119 0.001963972 -13.466609 0 906800 -13.466609 -13.466609 -0.00024983397 -0.00021844036 -0.00084790311 0.00031684155 -13.466609 0 906900 -13.466609 -13.466609 -3.7897276e-07 6.3675066e-06 4.0121981e-06 -1.1516623e-05 -13.466609 0 907000 -13.466609 -13.466609 3.3193362e-08 3.2575947e-09 4.4828031e-08 5.149446e-08 -13.466609 0 907008 -13.466609 -13.466609 -3.4833532e-10 1.8318212e-08 -1.5995275e-08 -3.3679432e-09 -13.466609 0 Loop time of 4.60784 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.464936836 -13.4666091142 -13.4666091142 Force two-norm initial, final = 0.195465 1.25983e-10 Force max component initial, final = 0.190723 5.94468e-11 Final line search alpha, max atom move = 0.5 2.97234e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4332 | 4.4332 | 4.4332 | 0.0 | 96.21 Neigh | 0.036659 | 0.036659 | 0.036659 | 0.0 | 0.80 Comm | 0.036191 | 0.036191 | 0.036191 | 0.0 | 0.79 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.02 Other | | 0.1008 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 907008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907008 -13.454017 -13.454017 19.605546 1.9774504 -1.4214805 58.260669 -13.454017 0 907100 -13.455612 -13.455612 0.015538323 -0.061374181 0.34601384 -0.23802468 -13.455612 0 907200 -13.455623 -13.455623 0.13370319 -0.016607631 -0.11625236 0.53396955 -13.455623 0 907300 -13.455623 -13.455623 -0.052833193 0.067780489 -0.12586403 -0.10041604 -13.455623 0 907400 -13.455623 -13.455623 0.0054459276 0.016100072 0.010101993 -0.0098642819 -13.455623 0 907485 -13.455623 -13.455623 0.0019511058 0.0014592434 0.0013408246 0.0030532494 -13.455623 0 Loop time of 3.16297 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 = -13.4540168882 -13.4556231311 -13.4556231311 Force two-norm initial, final = 0.193065 1.18652e-05 Force max component initial, final = 0.189048 9.90673e-06 Final line search alpha, max atom move = 1 9.90673e-06 Iterations, force evaluations = 477 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0281 | 3.0281 | 3.0281 | 0.0 | 95.74 Neigh | 0.039596 | 0.039596 | 0.039596 | 0.0 | 1.25 Comm | 0.025701 | 0.025701 | 0.025701 | 0.0 | 0.81 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.02 Other | | 0.06898 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 907485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907485 -13.444167 -13.444167 18.15003 0.26854761 -0.633613 54.815156 -13.444167 0 907500 -13.445304 -13.445304 -2.9955512 -5.0427873 -5.2557976 1.3119314 -13.445304 0 907600 -13.445568 -13.445568 0.10562046 0.17166826 0.021688572 0.12350456 -13.445568 0 907700 -13.445571 -13.445571 0.024410232 -0.0068588291 0.088837396 -0.0087478694 -13.445571 0 907800 -13.445572 -13.445572 -0.0027248464 -0.0070049621 0.0070649652 -0.0082345424 -13.445572 0 907900 -13.445572 -13.445572 0.0024078057 0.0037606034 0.0051200516 -0.0016572379 -13.445572 0 908000 -13.445572 -13.445572 7.3568245e-05 8.154515e-05 0.00032259092 -0.00018343134 -13.445572 0 908100 -13.445572 -13.445572 -6.4423055e-08 7.6544723e-07 -2.9770701e-07 -6.6100938e-07 -13.445572 0 908191 -13.445572 -13.445572 -1.4528962e-11 -1.8597284e-09 8.7123654e-10 9.4490502e-10 -13.445572 0 Loop time of 4.55052 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4441673876 -13.4455724502 -13.4455724502 Force two-norm initial, final = 0.181494 9.033e-11 Force max component initial, final = 0.17798 1.47722e-11 Final line search alpha, max atom move = 0.5 7.38608e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3815 | 4.3815 | 4.3815 | 0.0 | 96.29 Neigh | 0.033288 | 0.033288 | 0.033288 | 0.0 | 0.73 Comm | 0.035513 | 0.035513 | 0.035513 | 0.0 | 0.78 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.02 Other | | 0.09929 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 908191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908191 -13.435545 -13.435545 16.055914 -1.0255175 -0.28343036 49.476691 -13.435545 0 908200 -13.436329 -13.436329 4.3585104 7.9381795 8.2765755 -3.1392238 -13.436329 0 908300 -13.436682 -13.436682 0.18051988 0.42079192 -0.15451947 0.27528718 -13.436682 0 908400 -13.436686 -13.436686 0.077342197 0.064255645 0.11916878 0.048602168 -13.436686 0 908500 -13.436686 -13.436686 0.08672277 0.07424215 0.1266517 0.059274459 -13.436686 0 908600 -13.436687 -13.436687 0.28271043 0.18447598 0.27562604 0.38802928 -13.436687 0 908700 -13.436687 -13.436687 0.01630228 0.020224438 -0.0081202274 0.036802628 -13.436687 0 908800 -13.436687 -13.436687 0.0058243821 0.0018142904 0.0018432422 0.013815614 -13.436687 0 908900 -13.436687 -13.436687 -0.0017719689 -0.0045541847 0.00093678468 -0.0016985066 -13.436687 0 909000 -13.436687 -13.436687 -0.00030116109 -0.00065066057 0.00031201159 -0.0005648343 -13.436687 0 909100 -13.436687 -13.436687 -0.00080594087 -0.00066921872 -0.00082784296 -0.00092076093 -13.436687 0 909163 -13.436687 -13.436687 -0.00042549957 -0.00087319911 -0.00025557775 -0.00014772186 -13.436687 0 Loop time of 6.31847 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4355451045 -13.4366867925 -13.4366867925 Force two-norm initial, final = 0.163848 3.03149e-06 Force max component initial, final = 0.160746 2.83881e-06 Final line search alpha, max atom move = 1 2.83881e-06 Iterations, force evaluations = 972 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1046 | 6.1046 | 6.1046 | 0.0 | 96.62 Neigh | 0.025349 | 0.025349 | 0.025349 | 0.0 | 0.40 Comm | 0.048196 | 0.048196 | 0.048196 | 0.0 | 0.76 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.02 Other | | 0.139 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 909163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909163 -13.436352 -13.436352 0.5788098 0.1314665 -0.10814778 1.7131107 -13.436352 0 909200 -13.436353 -13.436353 -0.0063065437 -0.040265993 -0.024632998 0.04597936 -13.436353 0 909300 -13.436353 -13.436353 -0.0023201183 0.010973086 0.012525367 -0.030458807 -13.436353 0 909400 -13.436353 -13.436353 0.00074112967 5.2091365e-05 -0.0020620025 0.0042333002 -13.436353 0 909500 -13.436353 -13.436353 8.0714381e-05 0.00053881758 0.00030732906 -0.0006040035 -13.436353 0 909600 -13.436353 -13.436353 0.00021632946 0.00070649108 -0.00012714016 6.9637467e-05 -13.436353 0 909700 -13.436353 -13.436353 2.3497639e-08 1.9322212e-08 3.2833347e-08 1.8337359e-08 -13.436353 0 909784 -13.436353 -13.436353 9.2999224e-11 8.7452585e-11 3.2987035e-11 1.5855805e-10 -13.436353 0 Loop time of 3.98117 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 = -13.4363518501 -13.4363534165 -13.4363534165 Force two-norm initial, final = 0.00569932 8.68045e-13 Force max component initial, final = 0.00556893 5.15436e-13 Final line search alpha, max atom move = 1 5.15436e-13 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8612 | 3.8612 | 3.8612 | 0.0 | 96.99 Neigh | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.04 Comm | 0.029436 | 0.029436 | 0.029436 | 0.0 | 0.74 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.02 Other | | 0.08806 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 909784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909784 -13.427808 -13.427808 13.885235 -1.6960818 -0.085379289 43.437165 -13.427808 0 909800 -13.428573 -13.428573 -11.495662 -5.2740582 -4.6657415 -24.547186 -13.428573 0 909900 -13.42869 -13.42869 -0.09993052 -0.10093514 0.11637121 -0.31522763 -13.42869 0 910000 -13.42869 -13.42869 0.18179962 0.13873115 0.066003663 0.34066406 -13.42869 0 910100 -13.428691 -13.428691 -0.064103643 -0.048924765 -0.068654162 -0.074732002 -13.428691 0 910200 -13.428691 -13.428691 -0.012130776 0.016467424 -0.038200486 -0.014659266 -13.428691 0 910300 -13.428691 -13.428691 -0.0015262373 -0.003114107 -0.0013536263 -0.0001109785 -13.428691 0 910362 -13.428691 -13.428691 -0.00029732733 -0.00069016637 0.00041737801 -0.00061919363 -13.428691 0 Loop time of 3.81403 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 = -13.4278081989 -13.4286907304 -13.4286907304 Force two-norm initial, final = 0.143927 3.42996e-06 Force max component initial, final = 0.141207 2.24492e-06 Final line search alpha, max atom move = 1 2.24492e-06 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6655 | 3.6655 | 3.6655 | 0.0 | 96.11 Neigh | 0.034023 | 0.034023 | 0.034023 | 0.0 | 0.89 Comm | 0.030233 | 0.030233 | 0.030233 | 0.0 | 0.79 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.02 Other | | 0.08337 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 35 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 : 910362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910362 -13.421577 -13.421577 11.704519 -1.9907015 0.042528191 37.06173 -13.421577 0 910400 -13.422171 -13.422171 -0.17738804 1.6912309 -1.5107353 -0.71265967 -13.422171 0 910500 -13.422202 -13.422202 -0.47153249 -1.2489881 0.61964581 -0.78525516 -13.422202 0 910600 -13.422217 -13.422217 0.18463861 0.13917515 -0.30656142 0.7213021 -13.422217 0 910700 -13.422221 -13.422221 0.52192092 0.12188272 0.44049221 1.0033878 -13.422221 0 910800 -13.422225 -13.422225 0.032874324 -0.023275796 0.040080495 0.081818272 -13.422225 0 910900 -13.422225 -13.422225 0.00029466351 0.00048089378 0.0030239891 -0.0026208924 -13.422225 0 911000 -13.422225 -13.422225 2.0779209e-05 0.00027001852 7.1204047e-05 -0.00027888494 -13.422225 0 911100 -13.422225 -13.422225 -0.00011372229 -0.00030409046 7.2476249e-05 -0.00010955266 -13.422225 0 911200 -13.422225 -13.422225 4.456281e-05 0.00081772888 -0.00048961601 -0.00019442444 -13.422225 0 911235 -13.422225 -13.422225 0.0002358609 0.00012191609 0.0003453815 0.00024028512 -13.422225 0 Loop time of 5.71222 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4215774953 -13.4222250128 -13.4222250128 Force two-norm initial, final = 0.122889 1.45181e-06 Force max component initial, final = 0.120544 1.12381e-06 Final line search alpha, max atom move = 1 1.12381e-06 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5172 | 5.5172 | 5.5172 | 0.0 | 96.59 Neigh | 0.024574 | 0.024574 | 0.024574 | 0.0 | 0.43 Comm | 0.043507 | 0.043507 | 0.043507 | 0.0 | 0.76 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.02 Other | | 0.1258 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 911235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911235 -13.416452 -13.416452 9.6072974 -1.9993749 0.10079149 30.720476 -13.416452 0 911300 -13.41687 -13.41687 -0.041365468 0.063168197 0.25094729 -0.43821189 -13.41687 0 911400 -13.416901 -13.416901 -0.09518642 -0.10322169 -0.112778 -0.069559575 -13.416901 0 911500 -13.416902 -13.416902 0.029187925 0.046779469 -0.077611115 0.11839542 -13.416902 0 911600 -13.416902 -13.416902 -0.0010664883 0.00056537086 -0.0025978618 -0.0011669739 -13.416902 0 911700 -13.416902 -13.416902 0.019327377 -0.0055253615 0.015317829 0.048189664 -13.416902 0 911800 -13.416902 -13.416902 0.00081375125 -0.0006667934 -0.00085104555 0.0039590927 -13.416902 0 911900 -13.416902 -13.416902 -0.00091963645 -0.0015247471 -0.0063657479 0.0051315857 -13.416902 0 912000 -13.416902 -13.416902 -0.00038429906 -0.0010125869 -0.00031297933 0.0001726691 -13.416902 0 912100 -13.416902 -13.416902 8.0314304e-07 1.0989337e-06 8.285208e-07 4.8197458e-07 -13.416902 0 912200 -13.416902 -13.416902 -5.5035329e-08 -5.5245914e-08 -7.7244868e-08 -3.2615206e-08 -13.416902 0 912300 -13.416902 -13.416902 3.9395132e-10 7.0476374e-10 2.8384904e-10 1.9324119e-10 -13.416902 0 912305 -13.416902 -13.416902 -2.3918777e-10 -1.5007638e-10 -5.2866614e-10 -3.8820795e-11 -13.416902 0 Loop time of 6.92937 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4164522844 -13.4169019301 -13.4169019301 Force two-norm initial, final = 0.101936 1.80432e-12 Force max component initial, final = 0.0999636 1.72085e-12 Final line search alpha, max atom move = 1 1.72085e-12 Iterations, force evaluations = 1070 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6933 | 6.6933 | 6.6933 | 0.0 | 96.59 Neigh | 0.032482 | 0.032482 | 0.032482 | 0.0 | 0.47 Comm | 0.052161 | 0.052161 | 0.052161 | 0.0 | 0.75 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.02 Other | | 0.1499 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 912305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912305 -13.412366 -13.412366 7.6204188 -1.8100669 0.11819864 24.553125 -13.412366 0 912400 -13.412657 -13.412657 -0.0039776581 0.031895967 -0.0051796151 -0.038649327 -13.412657 0 912500 -13.412657 -13.412657 0.0011493079 0.016354313 -0.038091416 0.025185026 -13.412657 0 912600 -13.412657 -13.412657 0.0064955931 0.015514085 0.0090214712 -0.0050487768 -13.412657 0 912700 -13.412657 -13.412657 0.00043884865 0.0010924066 0.0018647221 -0.0016405827 -13.412657 0 912800 -13.412657 -13.412657 0.00047229523 0.0011130882 0.00097820481 -0.00067440726 -13.412657 0 912900 -13.412657 -13.412657 1.4933776e-05 2.9017735e-05 2.3216742e-05 -7.4331478e-06 -13.412657 0 912909 -13.412657 -13.412657 -0.00023495151 4.3066915e-05 -0.00028890451 -0.00045901692 -13.412657 0 Loop time of 3.91289 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4123663922 -13.4126574958 -13.4126574958 Force two-norm initial, final = 0.081524 1.77601e-06 Force max component initial, final = 0.0799257 1.49421e-06 Final line search alpha, max atom move = 1 1.49421e-06 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7761 | 3.7761 | 3.7761 | 0.0 | 96.50 Neigh | 0.021101 | 0.021101 | 0.021101 | 0.0 | 0.54 Comm | 0.029681 | 0.029681 | 0.029681 | 0.0 | 0.76 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.02 Other | | 0.0852 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 912909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912909 -13.409273 -13.409273 5.5994387 -1.7642769 0.052948789 18.509644 -13.409273 0 913000 -13.409441 -13.409441 0.084927926 0.092131689 0.05385933 0.10879276 -13.409441 0 913100 -13.409442 -13.409442 -0.0041808053 -0.024323483 -0.011596713 0.02337778 -13.409442 0 913200 -13.409442 -13.409442 7.757791e-06 -0.00012707565 -5.8319537e-05 0.00020866856 -13.409442 0 913264 -13.409442 -13.409442 -2.0224538e-08 2.9450208e-08 -1.7725739e-07 8.7133573e-08 -13.409442 0 Loop time of 2.33022 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4092732718 -13.4094418517 -13.4094418517 Force two-norm initial, final = 0.061577 5.5417e-08 Force max component initial, final = 0.0602717 1.30831e-08 Final line search alpha, max atom move = 0.5 6.54156e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2485 | 2.2485 | 2.2485 | 0.0 | 96.49 Neigh | 0.011846 | 0.011846 | 0.011846 | 0.0 | 0.51 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 0.77 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.02 Other | | 0.0515 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 913264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913264 -13.407122 -13.407122 3.9990024 -0.94951331 0.026849216 12.919671 -13.407122 0 913300 -13.407201 -13.407201 -0.092266742 -0.34748219 0.11695537 -0.0462734 -13.407201 0 913400 -13.407204 -13.407204 -0.011145372 -0.050133574 -0.039130253 0.055827711 -13.407204 0 913500 -13.407205 -13.407205 0.1491959 0.15504045 0.13453979 0.15800746 -13.407205 0 913600 -13.407205 -13.407205 -0.012182758 0.028594688 0.014286681 -0.079429644 -13.407205 0 913700 -13.407205 -13.407205 0.0010130521 0.0016342252 0.00084795944 0.00055697161 -13.407205 0 913800 -13.407205 -13.407205 -0.00053479964 -0.00066553015 -0.00015667064 -0.00078219811 -13.407205 0 913900 -13.407205 -13.407205 1.6271544e-05 1.6292124e-05 -1.2573297e-05 4.5095804e-05 -13.407205 0 913970 -13.407205 -13.407205 2.4079583e-09 1.6212905e-08 -1.4566813e-08 5.5777833e-09 -13.407205 0 Loop time of 4.65013 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4071217671 -13.4072047196 -13.4072047196 Force two-norm initial, final = 0.0429006 5.43896e-09 Force max component initial, final = 0.0420794 1.10319e-09 Final line search alpha, max atom move = 0.5 5.51597e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4986 | 4.4986 | 4.4986 | 0.0 | 96.74 Neigh | 0.012692 | 0.012692 | 0.012692 | 0.0 | 0.27 Comm | 0.035148 | 0.035148 | 0.035148 | 0.0 | 0.76 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.02 Other | | 0.1028 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 913970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913970 -13.405877 -13.405877 2.2759705 -0.57404568 0.039738037 7.362219 -13.405877 0 914000 -13.405903 -13.405903 -0.2167162 -0.16400258 -0.46368767 -0.02245836 -13.405903 0 914100 -13.405905 -13.405905 -0.036473701 -0.048572289 -0.029629618 -0.031219198 -13.405905 0 914200 -13.405905 -13.405905 -0.037058774 -0.044067955 -0.01482524 -0.052283128 -13.405905 0 914300 -13.405905 -13.405905 -0.021607416 -0.050741026 0.0063604355 -0.020441657 -13.405905 0 914400 -13.405905 -13.405905 0.015608435 0.013737417 0.022555621 0.010532267 -13.405905 0 914500 -13.405905 -13.405905 -0.0012210727 0.0028731979 -0.0037768484 -0.0027595676 -13.405905 0 914600 -13.405905 -13.405905 -0.0011487017 -0.0032762938 0.00020690263 -0.000376714 -13.405905 0 914700 -13.405905 -13.405905 1.0664838e-06 0.0024037256 -0.0059351939 0.0035346678 -13.405905 0 914800 -13.405905 -13.405905 -7.6411155e-06 -9.3238478e-06 1.1724489e-05 -2.5323988e-05 -13.405905 0 914900 -13.405905 -13.405905 4.4642196e-06 4.6385789e-06 2.2431147e-06 6.5109652e-06 -13.405905 0 915000 -13.405905 -13.405905 -2.7869865e-08 -2.942151e-08 -2.9095523e-08 -2.5092564e-08 -13.405905 0 915031 -13.405905 -13.405905 2.9233361e-11 7.0672566e-10 -3.7453962e-10 -2.4448596e-10 -13.405905 0 Loop time of 6.88025 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4058770372 -13.4059049324 -13.4059049324 Force two-norm initial, final = 0.0244626 8.96508e-12 Force max component initial, final = 0.0239829 2.30245e-12 Final line search alpha, max atom move = 0.5 1.15122e-12 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6699 | 6.6699 | 6.6699 | 0.0 | 96.94 Neigh | 0.0056806 | 0.0056806 | 0.0056806 | 0.0 | 0.08 Comm | 0.051198 | 0.051198 | 0.051198 | 0.0 | 0.74 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.02 Other | | 0.1521 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 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 : 915031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915031 -13.405531 -13.405531 0.50803745 -0.37596939 -0.0075473462 1.9076291 -13.405531 0 915100 -13.405534 -13.405534 -0.036940297 -0.049564653 -0.035404459 -0.025851781 -13.405534 0 915200 -13.405534 -13.405534 -0.013981912 -0.019774695 -0.0063208707 -0.015850169 -13.405534 0 915300 -13.405534 -13.405534 2.082626e-05 -0.0021683171 0.0034579839 -0.0012271881 -13.405534 0 915400 -13.405534 -13.405534 0.00019520301 -0.00051961007 0.00059220997 0.00051300914 -13.405534 0 915485 -13.405534 -13.405534 2.3178647e-05 0.00018810861 -7.9172448e-05 -3.9400226e-05 -13.405534 0 Loop time of 2.91514 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4055314434 -13.4055335928 -13.4055335928 Force two-norm initial, final = 0.00645783 7.12192e-07 Force max component initial, final = 0.00621485 6.12855e-07 Final line search alpha, max atom move = 1 6.12855e-07 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8265 | 2.8265 | 2.8265 | 0.0 | 96.96 Neigh | 0.0016971 | 0.0016971 | 0.0016971 | 0.0 | 0.06 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 0.75 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.02 Other | | 0.06458 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 915485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915485 -13.406064 -13.406064 -0.78144251 0.39142308 0.065599282 -2.8013499 -13.406064 0 915500 -13.406067 -13.406067 -0.13594047 0.24278424 -0.55287097 -0.097734676 -13.406067 0 915600 -13.406068 -13.406068 0.18231502 0.22846977 0.21127878 0.10719652 -13.406068 0 915700 -13.406068 -13.406068 -0.023665343 -0.047986221 0.015998754 -0.039008563 -13.406068 0 915800 -13.406068 -13.406068 -0.0074596751 -0.0058176605 -0.022626347 0.0060649826 -13.406068 0 915900 -13.406068 -13.406068 -4.499332e-05 0.00011219238 3.4489509e-05 -0.00028166185 -13.406068 0 916000 -13.406068 -13.406068 0.00019986251 0.0002436714 0.00016216587 0.00019375027 -13.406068 0 916100 -13.406068 -13.406068 3.8347797e-08 3.7117562e-08 -1.1111354e-08 8.9037183e-08 -13.406068 0 916198 -13.406068 -13.406068 8.6655403e-11 -1.2472566e-09 1.5976723e-09 -9.0449507e-11 -13.406068 0 Loop time of 4.55129 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4060637874 -13.4060683041 -13.4060683041 Force two-norm initial, final = 0.00938985 1.41703e-11 Force max component initial, final = 0.00912672 5.205e-12 Final line search alpha, max atom move = 0.5 2.6025e-12 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4142 | 4.4142 | 4.4142 | 0.0 | 96.99 Neigh | 0.0017087 | 0.0017087 | 0.0017087 | 0.0 | 0.04 Comm | 0.033806 | 0.033806 | 0.033806 | 0.0 | 0.74 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.02 Other | | 0.1007 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 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 : 916198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916198 -13.407492 -13.407492 -2.3941924 0.81526766 -0.030720632 -7.9671241 -13.407492 0 916200 -13.407494 -13.407494 -0.6865754 -0.84277012 -0.87464794 -0.34230815 -13.407494 0 916300 -13.407525 -13.407525 -0.1720979 -0.29065546 -0.4908565 0.26521826 -13.407525 0 916400 -13.407526 -13.407526 -0.029870947 -0.15919951 0.030237485 0.039349183 -13.407526 0 916500 -13.407526 -13.407526 0.0020032814 0.0011162335 0.0044165464 0.0004770644 -13.407526 0 916600 -13.407526 -13.407526 0.0015237107 0.0021969784 -0.00016547741 0.0025396312 -13.407526 0 916700 -13.407526 -13.407526 0.00061199471 0.00035301604 -0.00062504274 0.0021080108 -13.407526 0 916800 -13.407526 -13.407526 -0.00039288589 -0.0014276306 -0.0027652575 0.0030142304 -13.407526 0 916900 -13.407526 -13.407526 -0.00052004339 -0.00056513006 -0.00044469902 -0.00055030109 -13.407526 0 917000 -13.407526 -13.407526 0.0007297827 -3.242115e-05 0.0010851908 0.0011365785 -13.407526 0 917100 -13.407526 -13.407526 -0.00050411036 -0.00037916305 -0.0005997791 -0.00053338893 -13.407526 0 917200 -13.407526 -13.407526 0.00034736005 0.00038142779 0.00047591219 0.00018474017 -13.407526 0 917300 -13.407526 -13.407526 0.00036548461 0.00035851971 0.00036746963 0.00037046447 -13.407526 0 917400 -13.407526 -13.407526 -1.2861671e-06 -1.5369105e-06 -1.7801626e-06 -5.4142835e-07 -13.407526 0 917500 -13.407526 -13.407526 1.9699736e-07 9.1915371e-07 1.4487376e-06 -1.7768992e-06 -13.407526 0 917566 -13.407526 -13.407526 -4.7383954e-09 -3.1995836e-10 -5.2699824e-09 -8.6252455e-09 -13.407526 0 Loop time of 8.84836 on 1 procs for 1368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4074920709 -13.4075263246 -13.4075263246 Force two-norm initial, final = 0.026527 4.62977e-11 Force max component initial, final = 0.0259557 2.80997e-11 Final line search alpha, max atom move = 1 2.80997e-11 Iterations, force evaluations = 1368 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5806 | 8.5806 | 8.5806 | 0.0 | 96.97 Neigh | 0.0040071 | 0.0040071 | 0.0040071 | 0.0 | 0.05 Comm | 0.06583 | 0.06583 | 0.06583 | 0.0 | 0.74 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.02 Other | | 0.1962 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 917566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917566 -13.409838 -13.409838 -4.1657232 0.8347133 -0.26029796 -13.071585 -13.409838 0 917600 -13.409925 -13.409925 -0.11220348 -0.2254326 -0.53101721 0.41983937 -13.409925 0 917700 -13.40993 -13.40993 0.2325296 0.25338745 0.2054115 0.23878986 -13.40993 0 917800 -13.40993 -13.40993 0.0067110784 0.029159942 0.0061699398 -0.015196647 -13.40993 0 917900 -13.40993 -13.40993 0.038036775 0.038139293 0.0041723631 0.071798669 -13.40993 0 918000 -13.40993 -13.40993 -0.0099596079 -0.010747462 -0.022684463 0.003553101 -13.40993 0 918100 -13.40993 -13.40993 -0.0013478693 -0.0046191124 0.0011202071 -0.00054470255 -13.40993 0 918200 -13.40993 -13.40993 -2.3361483e-05 -8.0917593e-05 4.9845246e-05 -3.9012101e-05 -13.40993 0 918300 -13.40993 -13.40993 4.8508498e-09 -1.2707114e-07 6.6347455e-08 7.5276236e-08 -13.40993 0 Loop time of 4.6976 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4098377796 -13.4099301813 -13.4099301813 Force two-norm initial, final = 0.0433799 3.15686e-09 Force max component initial, final = 0.0425806 7.63766e-10 Final line search alpha, max atom move = 0.5 3.81883e-10 Iterations, force evaluations = 734 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5467 | 4.5467 | 4.5467 | 0.0 | 96.79 Neigh | 0.012751 | 0.012751 | 0.012751 | 0.0 | 0.27 Comm | 0.03495 | 0.03495 | 0.03495 | 0.0 | 0.74 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.02 Other | | 0.1023 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 918300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918300 -13.413142 -13.413142 -5.6602034 1.2544427 -0.34175963 -17.893293 -13.413142 0 918400 -13.413312 -13.413312 0.38796919 -0.65515777 1.1901537 0.62891161 -13.413312 0 918500 -13.413318 -13.413318 0.077664195 -0.094945341 0.62298863 -0.29505071 -13.413318 0 918600 -13.413319 -13.413319 -0.02267406 0.026381282 0.056939375 -0.15134284 -13.413319 0 918700 -13.413319 -13.413319 -0.033987186 -0.0049923334 -0.064917875 -0.032051349 -13.413319 0 918800 -13.413319 -13.413319 -0.011448553 -0.0022946488 -0.013582182 -0.018468829 -13.413319 0 918900 -13.413319 -13.413319 -0.0015259866 -0.0086292045 0.0052713867 -0.0012201419 -13.413319 0 919000 -13.413319 -13.413319 0.0047390436 0.008941177 -0.0039076423 0.0091835963 -13.413319 0 919100 -13.413319 -13.413319 0.0010735419 0.0025170785 0.0021259216 -0.0014223746 -13.413319 0 919200 -13.413319 -13.413319 0.00021827301 0.00082468484 0.00042181646 -0.00059168227 -13.413319 0 919300 -13.413319 -13.413319 5.5726634e-05 9.5809967e-06 0.00047756457 -0.00031996566 -13.413319 0 919357 -13.413319 -13.413319 5.0629478e-08 7.4624452e-08 -1.2318996e-07 2.0045394e-07 -13.413319 0 Loop time of 6.89202 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4131419291 -13.4133194358 -13.4133194358 Force two-norm initial, final = 0.0594091 5.86914e-08 Force max component initial, final = 0.0582763 1.29221e-08 Final line search alpha, max atom move = 0.5 6.46105e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6694 | 6.6694 | 6.6694 | 0.0 | 96.77 Neigh | 0.020759 | 0.020759 | 0.020759 | 0.0 | 0.30 Comm | 0.051016 | 0.051016 | 0.051016 | 0.0 | 0.74 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.02 Other | | 0.1495 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 919357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919357 -13.417456 -13.417456 -6.9221821 1.7659061 0.011616077 -22.544068 -13.417456 0 919400 -13.417726 -13.417726 -0.5152899 0.11116819 -1.2062995 -0.45073841 -13.417726 0 919500 -13.417735 -13.417735 0.38592196 0.52049077 0.043617192 0.59365793 -13.417735 0 919600 -13.41774 -13.41774 0.056317981 0.16129729 -0.30469075 0.3123474 -13.41774 0 919700 -13.417743 -13.417743 -0.13611336 -0.16254828 -0.29407178 0.048279986 -13.417743 0 919800 -13.417745 -13.417745 -0.061332916 -0.048726163 -0.087701055 -0.047571528 -13.417745 0 919900 -13.417745 -13.417745 -0.0044274674 -0.0040002129 -0.005932698 -0.0033494914 -13.417745 0 920000 -13.417745 -13.417745 -0.0032858852 -0.0038662727 -0.003282432 -0.002708951 -13.417745 0 920064 -13.417745 -13.417745 0.00023069318 0.00022941888 0.00022582082 0.00023683984 -13.417745 0 Loop time of 4.57862 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4174555543 -13.4177452298 -13.4177452298 Force two-norm initial, final = 0.0748902 1.53122e-06 Force max component initial, final = 0.0734043 7.71158e-07 Final line search alpha, max atom move = 0.5 3.85579e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4254 | 4.4254 | 4.4254 | 0.0 | 96.65 Neigh | 0.016489 | 0.016489 | 0.016489 | 0.0 | 0.36 Comm | 0.034918 | 0.034918 | 0.034918 | 0.0 | 0.76 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.02 Other | | 0.1009 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 920064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920064 -13.42283 -13.42283 -8.6138764 1.6457447 -0.10271448 -27.384659 -13.42283 0 920100 -13.423227 -13.423227 -0.034819469 0.56990779 0.0093823185 -0.68374852 -13.423227 0 920200 -13.423265 -13.423265 -0.0023464893 0.11415336 -0.022824412 -0.098368413 -13.423265 0 920300 -13.423265 -13.423265 -0.033840791 -0.030839143 -0.075996294 0.0053130649 -13.423265 0 920400 -13.423265 -13.423265 0.033801158 0.045354092 0.018049441 0.037999939 -13.423265 0 920500 -13.423265 -13.423265 -0.023319237 -0.0050260972 -0.021623591 -0.043308024 -13.423265 0 920600 -13.423265 -13.423265 -8.8038144e-05 4.8661929e-05 -0.00019866579 -0.00011411057 -13.423265 0 920700 -13.423265 -13.423265 -2.0820392e-06 -1.3273644e-06 -4.7225979e-06 -1.9615524e-07 -13.423265 0 920755 -13.423265 -13.423265 -7.6870658e-07 -7.6137652e-07 -1.8427812e-06 2.9803802e-07 -13.423265 0 Loop time of 4.5294 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4228295604 -13.423264871 -13.423264871 Force two-norm initial, final = 0.0908457 6.65747e-09 Force max component initial, final = 0.089137 5.99614e-09 Final line search alpha, max atom move = 1 5.99614e-09 Iterations, force evaluations = 691 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3603 | 4.3603 | 4.3603 | 0.0 | 96.27 Neigh | 0.032565 | 0.032565 | 0.032565 | 0.0 | 0.72 Comm | 0.035397 | 0.035397 | 0.035397 | 0.0 | 0.78 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.02 Other | | 0.1003 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 Neighbor list builds = 34 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 : 920755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920755 -13.429328 -13.429328 -10.177678 1.5476078 -0.052487776 -32.028155 -13.429328 0 920800 -13.429899 -13.429899 2.2025939 0.70031832 5.8482199 0.059243477 -13.429899 0 920900 -13.429937 -13.429937 -0.020814686 0.093601631 -0.071669138 -0.08437655 -13.429937 0 921000 -13.429937 -13.429937 0.05113451 -0.0081263483 0.085682549 0.07584733 -13.429937 0 921100 -13.429938 -13.429938 -0.010027519 0.072446781 -0.049428819 -0.053100518 -13.429938 0 921200 -13.429938 -13.429938 0.0075871231 0.010704462 0.00039727748 0.01165963 -13.429938 0 921300 -13.429938 -13.429938 -0.004791615 -0.0076358926 -0.00397906 -0.0027598926 -13.429938 0 921400 -13.429938 -13.429938 0.00025281335 0.00105628 1.0430714e-05 -0.00030827063 -13.429938 0 921461 -13.429938 -13.429938 -2.2801235e-06 -2.1092204e-06 -3.0479778e-06 -1.6831723e-06 -13.429938 0 Loop time of 4.63375 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4293283159 -13.4299376088 -13.4299376088 Force two-norm initial, final = 0.106177 3.17368e-07 Force max component initial, final = 0.10421 7.774e-08 Final line search alpha, max atom move = 0.5 3.887e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4564 | 4.4564 | 4.4564 | 0.0 | 96.17 Neigh | 0.038867 | 0.038867 | 0.038867 | 0.0 | 0.84 Comm | 0.036594 | 0.036594 | 0.036594 | 0.0 | 0.79 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.02 Other | | 0.101 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 921461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921461 -13.437004 -13.437004 -11.730705 1.2239774 0.056512533 -36.472604 -13.437004 0 921500 -13.43775 -13.43775 0.46460931 0.42988015 0.43940396 0.52454381 -13.43775 0 921600 -13.437813 -13.437813 -0.15252693 -0.08421035 -0.22943198 -0.14393845 -13.437813 0 921700 -13.437813 -13.437813 -0.0052375163 0.091527297 -0.13508751 0.027847669 -13.437813 0 921800 -13.437814 -13.437814 0.08355331 0.10026985 0.010281391 0.14010869 -13.437814 0 921900 -13.437814 -13.437814 -0.0076553283 -0.00023145841 -0.024159761 0.0014252345 -13.437814 0 922000 -13.437814 -13.437814 -0.00036255485 0.001617373 5.2348911e-05 -0.0027573865 -13.437814 0 922100 -13.437814 -13.437814 0.00015177606 0.00018894643 4.4626151e-05 0.00022175561 -13.437814 0 922167 -13.437814 -13.437814 -2.2642357e-09 1.2998533e-06 -1.3420428e-06 3.5396721e-08 -13.437814 0 Loop time of 4.70007 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4370043487 -13.4378136153 -13.4378136153 Force two-norm initial, final = 0.120834 5.64238e-08 Force max component initial, final = 0.118617 1.46082e-08 Final line search alpha, max atom move = 0.5 7.30412e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5142 | 4.5142 | 4.5142 | 0.0 | 96.04 Neigh | 0.04464 | 0.04464 | 0.04464 | 0.0 | 0.95 Comm | 0.037287 | 0.037287 | 0.037287 | 0.0 | 0.79 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.02 Other | | 0.103 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922167 -13.445878 -13.445878 -13.22012 0.61024711 0.26146425 -40.532073 -13.445878 0 922200 -13.446785 -13.446785 8.3756125 9.3716573 14.389335 1.365845 -13.446785 0 922300 -13.446875 -13.446875 0.042645303 -1.388722 1.0232724 0.49338547 -13.446875 0 922400 -13.446892 -13.446892 0.034098106 0.62307919 0.21254079 -0.73332566 -13.446892 0 922500 -13.446896 -13.446896 0.31343372 0.64300552 -0.086001258 0.3832969 -13.446896 0 922600 -13.446901 -13.446901 -0.10115507 0.008852812 -0.14344365 -0.16887438 -13.446901 0 922700 -13.446902 -13.446902 -0.011200127 -0.042323103 0.04027284 -0.031550119 -13.446902 0 922800 -13.446902 -13.446902 -0.042304168 -0.055712396 -0.037926654 -0.033273453 -13.446902 0 922900 -13.446902 -13.446902 -0.019915671 0.016305865 -0.043521204 -0.032531672 -13.446902 0 923000 -13.446902 -13.446902 -0.0051710115 0.0010198861 -0.0018662519 -0.014666669 -13.446902 0 923100 -13.446902 -13.446902 -4.9053601e-08 1.8656583e-05 1.424818e-05 -3.3051924e-05 -13.446902 0 923200 -13.446902 -13.446902 6.599571e-07 1.8763565e-06 5.9220921e-07 -4.8869446e-07 -13.446902 0 923300 -13.446902 -13.446902 1.2374698e-07 1.0648971e-07 1.5489582e-07 1.0985541e-07 -13.446902 0 923310 -13.446902 -13.446902 1.0832484e-08 3.1191709e-08 1.2442504e-08 -1.1136762e-08 -13.446902 0 Loop time of 7.42474 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4458778557 -13.4469024694 -13.4469024694 Force two-norm initial, final = 0.134221 1.40076e-10 Force max component initial, final = 0.13175 1.01321e-10 Final line search alpha, max atom move = 0.5 5.06607e-11 Iterations, force evaluations = 1143 2283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1514 | 7.1514 | 7.1514 | 0.0 | 96.32 Neigh | 0.05161 | 0.05161 | 0.05161 | 0.0 | 0.70 Comm | 0.057817 | 0.057817 | 0.057817 | 0.0 | 0.78 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.02 Other | | 0.1624 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 923310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923310 -13.455901 -13.455901 -14.653912 -0.40004284 0.52423902 -44.085933 -13.455901 0 923400 -13.457117 -13.457117 0.10182336 0.095605071 0.056713567 0.15315144 -13.457117 0 923500 -13.457136 -13.457136 0.010485846 0.027188513 -0.0064930544 0.010762079 -13.457136 0 923600 -13.457136 -13.457136 -0.034270591 -0.065769012 -0.023169907 -0.013872855 -13.457136 0 923700 -13.457136 -13.457136 0.0010270121 0.0010008651 0.00090410789 0.0011760634 -13.457136 0 923800 -13.457136 -13.457136 4.5066568e-06 1.0762376e-05 6.0766742e-06 -3.3190804e-06 -13.457136 0 923900 -13.457136 -13.457136 -5.8976182e-07 -6.0699868e-07 1.2781566e-06 -2.4404433e-06 -13.457136 0 924000 -13.457136 -13.457136 -5.2902563e-08 -3.5267369e-08 -8.5554225e-08 -3.7886095e-08 -13.457136 0 924045 -13.457136 -13.457136 -3.3515414e-09 -6.2365674e-09 -1.9858762e-08 1.6040706e-08 -13.457136 0 Loop time of 4.74978 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4559008057 -13.4571357981 -13.4571357981 Force two-norm initial, final = 0.145959 8.58922e-11 Force max component initial, final = 0.143219 6.44776e-11 Final line search alpha, max atom move = 1 6.44776e-11 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5538 | 4.5538 | 4.5538 | 0.0 | 95.87 Neigh | 0.05323 | 0.05323 | 0.05323 | 0.0 | 1.12 Comm | 0.038336 | 0.038336 | 0.038336 | 0.0 | 0.81 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.02 Other | | 0.1034 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 924045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924045 -13.466879 -13.466879 -15.668936 -1.985477 1.090373 -46.111703 -13.466879 0 924100 -13.4682 -13.4682 -1.1719545 -0.090359748 -5.4596295 2.0341256 -13.4682 0 924200 -13.468263 -13.468263 0.2614439 0.65067976 0.43220245 -0.2985505 -13.468263 0 924300 -13.468265 -13.468265 0.1395573 0.081348364 0.4297979 -0.092474373 -13.468265 0 924400 -13.468268 -13.468268 -0.035583457 -0.039595777 -0.031910673 -0.035243921 -13.468268 0 924500 -13.468268 -13.468268 0.060066976 0.02923467 0.043002813 0.10796344 -13.468268 0 924600 -13.468268 -13.468268 -0.017623351 0.0012636114 -0.03106698 -0.023066683 -13.468268 0 924700 -13.468268 -13.468268 0.0051220574 0.0057387013 0.0039202935 0.0057071773 -13.468268 0 924800 -13.468268 -13.468268 6.1858977e-05 0.000106221 9.3787749e-05 -1.4431823e-05 -13.468268 0 924900 -13.468268 -13.468268 -4.7451663e-06 -1.2058818e-06 -7.6663818e-06 -5.3632353e-06 -13.468268 0 925000 -13.468268 -13.468268 5.349758e-09 1.1748557e-07 -1.345933e-07 3.3157008e-08 -13.468268 0 925100 -13.468268 -13.468268 -9.9812705e-11 -8.3143408e-10 7.8692017e-10 -2.5492421e-10 -13.468268 0 925107 -13.468268 -13.468268 6.8585885e-11 -4.3973883e-11 -1.2530984e-10 3.7504138e-10 -13.468268 0 Loop time of 6.89077 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4668786534 -13.4682684461 -13.4682684461 Force two-norm initial, final = 0.152843 1.66055e-12 Force max component initial, final = 0.149706 1.21769e-12 Final line search alpha, max atom move = 1 1.21769e-12 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6481 | 6.6481 | 6.6481 | 0.0 | 96.48 Neigh | 0.039913 | 0.039913 | 0.039913 | 0.0 | 0.58 Comm | 0.052302 | 0.052302 | 0.052302 | 0.0 | 0.76 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.02 Other | | 0.1491 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 925107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925107 -13.478357 -13.478357 -15.85852 -3.6719326 2.1785921 -46.08222 -13.478357 0 925200 -13.479771 -13.479771 -1.8913895 -3.1155718 -1.5715717 -0.98702518 -13.479771 0 925300 -13.479777 -13.479777 0.22183625 0.2143351 0.18349496 0.2676787 -13.479777 0 925400 -13.479778 -13.479778 0.11092616 0.13579104 0.11464328 0.082344148 -13.479778 0 925500 -13.479778 -13.479778 -0.019002055 -0.034351012 -0.0029935806 -0.019661571 -13.479778 0 925600 -13.479778 -13.479778 0.0040219136 0.0076924038 0.0014271701 0.0029461668 -13.479778 0 925700 -13.479778 -13.479778 -9.2995128e-05 -0.00012130086 -4.7414937e-05 -0.00011026959 -13.479778 0 925800 -13.479778 -13.479778 3.6596255e-06 -2.1984e-05 2.0113306e-05 1.284957e-05 -13.479778 0 925816 -13.479778 -13.479778 1.4465826e-08 -2.4296556e-06 2.015629e-06 4.5742407e-07 -13.479778 0 Loop time of 4.65165 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4783567284 -13.4797782123 -13.4797782123 Force two-norm initial, final = 0.153215 2.52354e-08 Force max component initial, final = 0.149515 7.87726e-09 Final line search alpha, max atom move = 0.5 3.93863e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4784 | 4.4784 | 4.4784 | 0.0 | 96.27 Neigh | 0.03565 | 0.03565 | 0.03565 | 0.0 | 0.77 Comm | 0.036203 | 0.036203 | 0.036203 | 0.0 | 0.78 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.02 Other | | 0.1005 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 35 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 : 925816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925816 -13.489517 -13.489517 -15.118764 -5.9619325 3.6359051 -43.030265 -13.489517 0 925900 -13.490757 -13.490757 -0.17648287 -0.16980572 -0.099357407 -0.2602855 -13.490757 0 926000 -13.490771 -13.490771 -0.32292032 -0.5604202 -0.23706826 -0.1712725 -13.490771 0 926100 -13.490775 -13.490775 -0.27216204 -0.84399699 -0.021948995 0.049459865 -13.490775 0 926200 -13.490777 -13.490777 -0.0335281 -0.03481548 -0.03651272 -0.029256101 -13.490777 0 926300 -13.490777 -13.490777 -0.031595476 -0.026761837 -0.023037241 -0.044987351 -13.490777 0 926400 -13.490777 -13.490777 -6.7588524e-05 0.00043615064 0.00041854025 -0.0010574565 -13.490777 0 926500 -13.490777 -13.490777 7.1049569e-05 0.00016373957 0.00018316326 -0.00013375412 -13.490777 0 926519 -13.490777 -13.490777 5.4512593e-06 4.9912299e-06 5.8201608e-06 5.5423874e-06 -13.490777 0 Loop time of 4.64273 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4895167108 -13.4907768939 -13.4907768939 Force two-norm initial, final = 0.144288 7.72377e-08 Force max component initial, final = 0.139526 1.88604e-08 Final line search alpha, max atom move = 0.5 9.43019e-09 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4594 | 4.4594 | 4.4594 | 0.0 | 96.05 Neigh | 0.046036 | 0.046036 | 0.046036 | 0.0 | 0.99 Comm | 0.036348 | 0.036348 | 0.036348 | 0.0 | 0.78 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.02 Other | | 0.09996 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 926519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926519 -13.499157 -13.499157 -12.981512 -8.419796 5.5132607 -36.038001 -13.499157 0 926600 -13.5 -13.5 -0.82652975 -0.49041996 0.71155988 -2.7007292 -13.5 0 926700 -13.500035 -13.500035 -0.19109636 -0.14346692 0.97470914 -1.4045313 -13.500035 0 926800 -13.500042 -13.500042 0.14275792 -0.024086811 0.2884748 0.16388576 -13.500042 0 926900 -13.500043 -13.500043 -0.17108988 -0.11404064 -0.20191836 -0.19731063 -13.500043 0 927000 -13.500043 -13.500043 0.0015572666 0.0072696227 -0.017806582 0.015208759 -13.500043 0 927100 -13.500043 -13.500043 -0.0072009233 -0.011228296 -0.0044406857 -0.0059337882 -13.500043 0 927200 -13.500043 -13.500043 -0.00090450815 -0.00046701917 -0.0012493526 -0.00099715272 -13.500043 0 927300 -13.500043 -13.500043 4.1123577e-05 3.346507e-05 7.7448712e-05 1.2456949e-05 -13.500043 0 927400 -13.500043 -13.500043 1.2748287e-05 6.2894825e-05 -1.8905724e-05 -5.7442405e-06 -13.500043 0 927500 -13.500043 -13.500043 8.91578e-06 1.0829889e-05 5.3467767e-06 1.0570674e-05 -13.500043 0 927576 -13.500043 -13.500043 -4.0936871e-10 9.7216444e-08 -4.5357919e-08 -5.3086632e-08 -13.500043 0 Loop time of 6.97216 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4991568405 -13.500043209 -13.500043209 Force two-norm initial, final = 0.123724 1.0565e-08 Force max component initial, final = 0.116787 2.31871e-09 Final line search alpha, max atom move = 0.5 1.15936e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7011 | 6.7011 | 6.7011 | 0.0 | 96.11 Neigh | 0.062496 | 0.062496 | 0.062496 | 0.0 | 0.90 Comm | 0.054938 | 0.054938 | 0.054938 | 0.0 | 0.79 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.02 Other | | 0.1522 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 927576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927576 -13.505912 -13.505912 -9.4778131 -10.743624 7.7668126 -25.456628 -13.505912 0 927600 -13.506279 -13.506279 -0.71719605 0.72721715 -2.184915 -0.69389034 -13.506279 0 927700 -13.506327 -13.506327 -0.24126655 -0.71463863 0.19863168 -0.20779269 -13.506327 0 927800 -13.50633 -13.50633 0.03208917 -0.017981649 0.053178558 0.0610706 -13.50633 0 927900 -13.50633 -13.50633 0.036708158 -0.016581171 0.048069606 0.07863604 -13.50633 0 928000 -13.50633 -13.50633 -0.061616831 -0.092643739 -0.061759686 -0.03044707 -13.50633 0 928100 -13.50633 -13.50633 0.0035464129 0.0075452371 0.0041610651 -0.0010670634 -13.50633 0 928200 -13.50633 -13.50633 -0.00025627963 -0.0018367732 -0.00079882417 0.0018667584 -13.50633 0 928282 -13.50633 -13.50633 4.7282164e-08 -2.7600179e-05 2.3405656e-05 4.3363695e-06 -13.50633 0 Loop time of 4.68091 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5059115263 -13.5063297431 -13.5063297431 Force two-norm initial, final = 0.0945226 6.93915e-07 Force max component initial, final = 0.0824592 1.51691e-07 Final line search alpha, max atom move = 0.5 7.58455e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.51 | 4.51 | 4.51 | 0.0 | 96.35 Neigh | 0.032344 | 0.032344 | 0.032344 | 0.0 | 0.69 Comm | 0.036011 | 0.036011 | 0.036011 | 0.0 | 0.77 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.02 Other | | 0.1016 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 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 : 928282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928282 -13.508873 -13.508873 -4.1333505 -12.252638 10.44541 -10.592824 -13.508873 0 928300 -13.508944 -13.508944 -0.23877246 -0.493698 0.38860371 -0.61122311 -13.508944 0 928400 -13.508954 -13.508954 -0.031250026 -0.036372669 0.036807576 -0.094184985 -13.508954 0 928500 -13.508954 -13.508954 -0.0011182589 -0.0026497601 -0.0023607487 0.001655732 -13.508954 0 928600 -13.508954 -13.508954 0.0006514328 0.0021882408 0.0009556542 -0.0011895966 -13.508954 0 928700 -13.508954 -13.508954 -0.00014585844 -0.00016552804 -5.5755836e-05 -0.00021629145 -13.508954 0 928800 -13.508954 -13.508954 -3.7600555e-07 -5.1634821e-07 4.6740223e-07 -1.0790707e-06 -13.508954 0 928895 -13.508954 -13.508954 6.357872e-11 -3.1126985e-10 -1.2192399e-11 5.1419841e-10 -13.508954 0 Loop time of 4.01568 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5088733501 -13.5089540108 -13.5089540108 Force two-norm initial, final = 0.0628333 3.04016e-12 Force max component initial, final = 0.0396764 1.66513e-12 Final line search alpha, max atom move = 1 1.66513e-12 Iterations, force evaluations = 613 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8842 | 3.8842 | 3.8842 | 0.0 | 96.73 Neigh | 0.013039 | 0.013039 | 0.013039 | 0.0 | 0.32 Comm | 0.030233 | 0.030233 | 0.030233 | 0.0 | 0.75 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.02 Other | | 0.08743 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 928895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928895 -13.508134 -13.508134 1.24375 -11.667085 12.097931 3.3004047 -13.508134 0 928900 -13.508146 -13.508146 0.043059732 -0.25503336 3.9393598 -3.5551472 -13.508146 0 929000 -13.508151 -13.508151 -0.018087508 -0.039427287 -0.0007398301 -0.014095405 -13.508151 0 929100 -13.508151 -13.508151 -0.011016218 -0.037552017 0.028084805 -0.023581442 -13.508151 0 929200 -13.508151 -13.508151 -0.020756359 0.0090044996 -0.01306286 -0.058210717 -13.508151 0 929300 -13.508151 -13.508151 -0.016149997 -0.020223072 -0.032053912 0.0038269931 -13.508151 0 929400 -13.508151 -13.508151 0.00057735255 0.00075324971 0.00039834093 0.00058046702 -13.508151 0 929500 -13.508151 -13.508151 -2.3917265e-05 5.5647246e-05 4.4672375e-05 -0.00017207142 -13.508151 0 929600 -13.508151 -13.508151 -1.9640508e-08 -1.8602799e-07 2.5780817e-07 -1.3070171e-07 -13.508151 0 929601 -13.508151 -13.508151 -1.9640508e-08 -1.8602799e-07 2.5780817e-07 -1.3070171e-07 -13.508151 0 Loop time of 4.61021 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5081337387 -13.5081509205 -13.5081509205 Force two-norm initial, final = 0.0555059 8.49288e-08 Force max component initial, final = 0.0391705 1.4999e-08 Final line search alpha, max atom move = 0.5 7.49952e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4731 | 4.4731 | 4.4731 | 0.0 | 97.03 Neigh | 0.001668 | 0.001668 | 0.001668 | 0.0 | 0.04 Comm | 0.033876 | 0.033876 | 0.033876 | 0.0 | 0.73 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.02 Other | | 0.1006 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 929601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929601 -13.504835 -13.504835 5.5132138 -10.010133 12.713153 13.836622 -13.504835 0 929700 -13.504954 -13.504954 0.056437747 0.11525571 0.022002633 0.032054895 -13.504954 0 929800 -13.504954 -13.504954 0.01077586 0.039103688 -0.023626362 0.016850255 -13.504954 0 929900 -13.504954 -13.504954 0.0039228283 0.0020309459 0.0034287354 0.0063088035 -13.504954 0 930000 -13.504954 -13.504954 -7.3187855e-05 -0.0013367485 -0.0011159555 0.0022331405 -13.504954 0 930100 -13.504954 -13.504954 0.0010482125 0.0024859649 0.0018950163 -0.0012363438 -13.504954 0 930200 -13.504954 -13.504954 -9.3359653e-05 -0.00024571379 -0.00017101197 0.00013664679 -13.504954 0 930300 -13.504954 -13.504954 3.650408e-06 7.8222596e-06 7.5746151e-06 -4.4456508e-06 -13.504954 0 930312 -13.504954 -13.504954 3.0937886e-09 -1.620715e-07 -3.4076325e-07 5.1211612e-07 -13.504954 0 Loop time of 4.63211 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5048351788 -13.5049538519 -13.5049538519 Force two-norm initial, final = 0.0695789 5.84948e-09 Force max component initial, final = 0.0448016 1.65812e-09 Final line search alpha, max atom move = 0.5 8.29059e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.474 | 4.474 | 4.474 | 0.0 | 96.59 Neigh | 0.020867 | 0.020867 | 0.020867 | 0.0 | 0.45 Comm | 0.035311 | 0.035311 | 0.035311 | 0.0 | 0.76 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.02 Other | | 0.101 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 930312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930312 -13.500377 -13.500377 7.6841666 -8.7464002 12.157805 19.641095 -13.500377 0 930400 -13.500593 -13.500593 0.0083932972 0.057674739 -0.030737096 -0.0017577505 -13.500593 0 930500 -13.500594 -13.500594 0.010696689 0.020870914 0.016639047 -0.0054198938 -13.500594 0 930600 -13.500594 -13.500594 0.010819188 0.016985046 0.011265104 0.0042074159 -13.500594 0 930700 -13.500594 -13.500594 -0.0016388253 0.0094145024 0.00060541245 -0.014936391 -13.500594 0 930738 -13.500594 -13.500594 -0.0005594338 -0.00061570807 -8.8199155e-05 -0.00097439418 -13.500594 0 Loop time of 2.71469 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5003771178 -13.5005936851 -13.5005936851 Force two-norm initial, final = 0.0810526 5.71843e-06 Force max component initial, final = 0.0636061 3.15533e-06 Final line search alpha, max atom move = 1 3.15533e-06 Iterations, force evaluations = 426 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6211 | 2.6211 | 2.6211 | 0.0 | 96.55 Neigh | 0.013876 | 0.013876 | 0.013876 | 0.0 | 0.51 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 0.76 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.02 Other | | 0.05866 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 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 : 930738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930738 -13.495797 -13.495797 7.6294927 -7.2902084 10.348379 19.830308 -13.495797 0 930800 -13.496022 -13.496022 -0.23593417 -0.19756699 -0.1146087 -0.39562683 -13.496022 0 930900 -13.496026 -13.496026 -0.16680248 -0.24349325 -0.19436286 -0.062551347 -13.496026 0 931000 -13.496026 -13.496026 0.0013141986 0.011446412 -0.0070919518 -0.00041186394 -13.496026 0 931100 -13.496026 -13.496026 0.00082256452 -0.0088254585 -0.0031847768 0.014477929 -13.496026 0 931200 -13.496026 -13.496026 -0.0031103795 -0.0031996348 -0.003184749 -0.0029467546 -13.496026 0 931260 -13.496026 -13.496026 0.00036436914 0.00013663068 0.00027744538 0.00067903135 -13.496026 0 Loop time of 3.4455 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4957965912 -13.4960259677 -13.4960259677 Force two-norm initial, final = 0.077425 2.44381e-06 Force max component initial, final = 0.0642332 2.19937e-06 Final line search alpha, max atom move = 1 2.19937e-06 Iterations, force evaluations = 522 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3294 | 3.3294 | 3.3294 | 0.0 | 96.63 Neigh | 0.01439 | 0.01439 | 0.01439 | 0.0 | 0.42 Comm | 0.026286 | 0.026286 | 0.026286 | 0.0 | 0.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.02 Other | | 0.07479 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 931260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931260 -13.491718 -13.491718 6.7509322 -5.6362927 8.0845512 17.804538 -13.491718 0 931300 -13.491891 -13.491891 0.36967644 0.48997041 0.43273941 0.1863195 -13.491891 0 931400 -13.491903 -13.491903 0.0065231123 0.012834799 -0.0046924383 0.011426976 -13.491903 0 931500 -13.491903 -13.491903 0.0094629272 0.018549412 0.049058193 -0.039218823 -13.491903 0 931600 -13.491903 -13.491903 0.0010458879 0.000398261 0.0011982679 0.0015411348 -13.491903 0 931700 -13.491903 -13.491903 -0.0012986747 0.00054756341 -0.0036583247 -0.00078526297 -13.491903 0 931800 -13.491903 -13.491903 -1.7855222e-05 -6.1869401e-06 -3.0853544e-05 -1.6525183e-05 -13.491903 0 931900 -13.491903 -13.491903 -1.6147692e-06 -2.1653155e-06 -1.0140338e-06 -1.6649583e-06 -13.491903 0 931966 -13.491903 -13.491903 -9.6362473e-10 -1.2272538e-10 -1.3996643e-09 -1.3684845e-09 -13.491903 0 Loop time of 4.64793 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4917182053 -13.491903261 -13.491903261 Force two-norm initial, final = 0.0670716 3.33173e-10 Force max component initial, final = 0.0576844 7.02593e-11 Final line search alpha, max atom move = 0.5 3.51297e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4901 | 4.4901 | 4.4901 | 0.0 | 96.60 Neigh | 0.02121 | 0.02121 | 0.02121 | 0.0 | 0.46 Comm | 0.035012 | 0.035012 | 0.035012 | 0.0 | 0.75 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.02 Other | | 0.1007 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 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 : 931966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931966 -13.4885 -13.4885 5.5158739 -3.740444 6.0095743 14.278491 -13.4885 0 932000 -13.48861 -13.48861 0.48825729 0.46165922 0.90527548 0.097837155 -13.48861 0 932100 -13.488617 -13.488617 -0.13246641 -0.28400346 -0.19555016 0.08215438 -13.488617 0 932200 -13.488617 -13.488617 -0.023405479 -0.0027728242 -0.16278046 0.095336853 -13.488617 0 932300 -13.488618 -13.488618 0.10321455 0.14284808 0.12507966 0.041715909 -13.488618 0 932400 -13.488618 -13.488618 0.0083965934 -0.00085307406 0.0064571908 0.019585664 -13.488618 0 932500 -13.488618 -13.488618 0.00021007519 1.1943724e-05 -6.327998e-05 0.00068156182 -13.488618 0 932600 -13.488618 -13.488618 9.9672624e-07 -2.954804e-06 7.4311548e-06 -1.4861721e-06 -13.488618 0 932643 -13.488618 -13.488618 -2.0593228e-06 -3.5733956e-06 2.6324124e-06 -5.2369852e-06 -13.488618 0 Loop time of 4.4233 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4885001477 -13.4886183534 -13.4886183534 Force two-norm initial, final = 0.0525601 2.24246e-08 Force max component initial, final = 0.0462699 1.69702e-08 Final line search alpha, max atom move = 1 1.69702e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2843 | 4.2843 | 4.2843 | 0.0 | 96.86 Neigh | 0.008086 | 0.008086 | 0.008086 | 0.0 | 0.18 Comm | 0.033092 | 0.033092 | 0.033092 | 0.0 | 0.75 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.02 Other | | 0.09691 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 932643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932643 -13.486338 -13.486338 3.6345138 -2.5687878 3.8645744 9.607755 -13.486338 0 932700 -13.486391 -13.486391 -0.18730721 -0.13293969 -0.30640013 -0.12258181 -13.486391 0 932800 -13.486392 -13.486392 0.013880678 0.019224884 0.061491158 -0.039074008 -13.486392 0 932900 -13.486392 -13.486392 0.030460417 0.0532403 -0.048111294 0.086252244 -13.486392 0 933000 -13.486392 -13.486392 -0.0016301957 0.029304712 0.00025610826 -0.034451408 -13.486392 0 933100 -13.486392 -13.486392 -0.00090907752 -0.0027230587 -0.0014760871 0.0014719133 -13.486392 0 933200 -13.486392 -13.486392 -2.8319861e-06 4.4844315e-06 -2.0304875e-05 7.3244849e-06 -13.486392 0 933283 -13.486392 -13.486392 1.7826616e-06 2.03474e-06 1.5190386e-06 1.7942061e-06 -13.486392 0 Loop time of 4.09937 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4863381579 -13.4863924265 -13.4863924265 Force two-norm initial, final = 0.0352022 1.08946e-08 Force max component initial, final = 0.0311396 6.59578e-09 Final line search alpha, max atom move = 1 6.59578e-09 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9703 | 3.9703 | 3.9703 | 0.0 | 96.85 Neigh | 0.0074084 | 0.0074084 | 0.0074084 | 0.0 | 0.18 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 0.75 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.02 Other | | 0.08991 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 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 : 933283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933283 -13.485315 -13.485315 1.6667618 -1.3812779 1.801137 4.5804264 -13.485315 0 933300 -13.485325 -13.485325 0.49323702 1.5636849 0.26363192 -0.34760581 -13.485325 0 933400 -13.485327 -13.485327 -0.11480458 -0.1192677 -0.26774096 0.04259492 -13.485327 0 933500 -13.485328 -13.485328 -0.0021928169 -0.0046853135 0.013521114 -0.015414251 -13.485328 0 933600 -13.485328 -13.485328 0.0089599006 0.0027291356 0.0046432401 0.019507326 -13.485328 0 933700 -13.485328 -13.485328 0.0028028614 0.013120386 -0.0039427167 -0.0007690846 -13.485328 0 933800 -13.485328 -13.485328 0.00032505313 -0.00015467862 0.00067743783 0.0004524002 -13.485328 0 933900 -13.485328 -13.485328 -0.00024658911 -0.00019674031 -0.00031546424 -0.00022756277 -13.485328 0 933989 -13.485328 -13.485328 1.2384599e-08 1.3576269e-07 5.1498479e-08 -1.5010738e-07 -13.485328 0 Loop time of 4.53701 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4853149988 -13.4853275322 -13.4853275322 Force two-norm initial, final = 0.016865 6.31815e-08 Force max component initial, final = 0.0148473 1.24149e-08 Final line search alpha, max atom move = 0.5 6.20747e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3982 | 4.3982 | 4.3982 | 0.0 | 96.94 Neigh | 0.0046761 | 0.0046761 | 0.0046761 | 0.0 | 0.10 Comm | 0.033794 | 0.033794 | 0.033794 | 0.0 | 0.74 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.02 Other | | 0.09943 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48329 ave 48329 max 48329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48329 Ave neighs/atom = 416.629 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 : 933989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933989 -13.485463 -13.485463 -0.26502666 0.0069950483 -0.22920825 -0.57286676 -13.485463 0 934000 -13.485463 -13.485463 0.011693602 0.016046662 0.0321 -0.013065856 -13.485463 0 934100 -13.485463 -13.485463 0.0039543246 0.0072183528 0.0052180672 -0.00057344621 -13.485463 0 934200 -13.485463 -13.485463 0.00045043788 0.00049506477 0.0013065009 -0.00045025206 -13.485463 0 934300 -13.485463 -13.485463 0.00024685866 0.00025857919 0.0005161081 -3.4111327e-05 -13.485463 0 934395 -13.485463 -13.485463 1.5751637e-06 -2.6355428e-06 -1.2114202e-05 1.9475236e-05 -13.485463 0 Loop time of 2.65564 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854628694 -13.4854630381 -13.4854630381 Force two-norm initial, final = 0.00202983 1.49491e-07 Force max component initial, final = 0.00185703 6.31316e-08 Final line search alpha, max atom move = 0.5 3.15658e-08 Iterations, force evaluations = 406 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5765 | 2.5765 | 2.5765 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019708 | 0.019708 | 0.019708 | 0.0 | 0.74 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.02 Other | | 0.05897 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 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 : 934395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934395 -13.486786 -13.486786 -2.0802255 1.4865125 -2.1772204 -5.5499685 -13.486786 0 934400 -13.486796 -13.486796 2.1460723 3.7374993 5.3824643 -2.6817467 -13.486796 0 934500 -13.486804 -13.486804 0.0090645013 0.042049151 0.045486371 -0.060342019 -13.486804 0 934600 -13.486804 -13.486804 -0.013721747 0.029772094 -0.062538861 -0.0083984751 -13.486804 0 934700 -13.486804 -13.486804 -0.017914051 -0.032460997 -0.020396831 -0.00088432465 -13.486804 0 934800 -13.486804 -13.486804 0.0010880075 -0.0019149334 0.0051635989 1.5357072e-05 -13.486804 0 934900 -13.486804 -13.486804 8.0572267e-05 0.0034791207 0.00027023514 -0.003507639 -13.486804 0 935000 -13.486804 -13.486804 -0.00077276329 0.0043311991 -0.0050419556 -0.0016075334 -13.486804 0 935092 -13.486804 -13.486804 7.7806636e-05 0.00032568639 -8.3114941e-05 -9.1515384e-06 -13.486804 0 Loop time of 4.56131 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 = -13.4867856941 -13.4868041678 -13.4868041678 Force two-norm initial, final = 0.0202627 1.09975e-06 Force max component initial, final = 0.0179908 1.05565e-06 Final line search alpha, max atom move = 1 1.05565e-06 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4182 | 4.4182 | 4.4182 | 0.0 | 96.86 Neigh | 0.0080099 | 0.0080099 | 0.0080099 | 0.0 | 0.18 Comm | 0.033906 | 0.033906 | 0.033906 | 0.0 | 0.74 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.02 Other | | 0.1002 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 935092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935092 -13.489233 -13.489233 -3.7586415 2.8739419 -4.0538398 -10.096027 -13.489233 0 935100 -13.489275 -13.489275 0.64896063 0.32604967 0.40355689 1.2172753 -13.489275 0 935200 -13.489296 -13.489296 0.033419541 -0.11658143 -0.029677569 0.24651762 -13.489296 0 935300 -13.489296 -13.489296 0.0013688414 0.00082210952 -0.0062469559 0.0095313706 -13.489296 0 935400 -13.489296 -13.489296 0.00092827437 -0.0060749792 0.0074872533 0.001372549 -13.489296 0 935500 -13.489296 -13.489296 -0.00022653677 -0.0002174578 -0.00023641331 -0.00022573921 -13.489296 0 935515 -13.489296 -13.489296 -0.00015198629 -0.0001189104 -4.3062492e-05 -0.00029398598 -13.489296 0 Loop time of 2.76417 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4892327907 -13.4892960461 -13.4892960461 Force two-norm initial, final = 0.0371162 1.04823e-06 Force max component initial, final = 0.0327251 9.52944e-07 Final line search alpha, max atom move = 1 9.52944e-07 Iterations, force evaluations = 423 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6715 | 2.6715 | 2.6715 | 0.0 | 96.65 Neigh | 0.01047 | 0.01047 | 0.01047 | 0.0 | 0.38 Comm | 0.021116 | 0.021116 | 0.021116 | 0.0 | 0.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.02 Other | | 0.06054 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 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 : 935515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935515 -13.492691 -13.492691 -5.5462864 3.8076214 -6.0371452 -14.409335 -13.492691 0 935600 -13.492816 -13.492816 -0.093247234 0.051819441 -0.23651523 -0.095045911 -13.492816 0 935700 -13.492818 -13.492818 -0.0095424827 0.032672778 -0.051549764 -0.0097504615 -13.492818 0 935800 -13.492818 -13.492818 0.021119173 -0.052663257 -0.097911168 0.21393194 -13.492818 0 935900 -13.492819 -13.492819 0.090127513 0.13548832 0.14101749 -0.0061232673 -13.492819 0 936000 -13.492819 -13.492819 -0.0061629708 -0.0060502291 -0.02085394 0.0084152568 -13.492819 0 936100 -13.492819 -13.492819 -0.0001370527 0.00050459772 0.00051112487 -0.0014268807 -13.492819 0 936200 -13.492819 -13.492819 0.0002562648 -4.0816994e-05 0.00031834152 0.00049126988 -13.492819 0 936265 -13.492819 -13.492819 0.00038172538 0.00089108238 0.00011343758 0.00014065619 -13.492819 0 Loop time of 4.88371 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4926911711 -13.4928186148 -13.4928186148 Force two-norm initial, final = 0.0530002 2.96848e-06 Force max component initial, final = 0.0467004 2.88725e-06 Final line search alpha, max atom move = 1 2.88725e-06 Iterations, force evaluations = 750 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.715 | 4.715 | 4.715 | 0.0 | 96.55 Neigh | 0.024559 | 0.024559 | 0.024559 | 0.0 | 0.50 Comm | 0.036977 | 0.036977 | 0.036977 | 0.0 | 0.76 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.02 Other | | 0.1062 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 27 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 : 936265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936265 -13.496936 -13.496936 -6.4352021 5.4582701 -7.7505473 -17.013329 -13.496936 0 936300 -13.497108 -13.497108 -1.1941123 -4.4325521 1.6891952 -0.83898002 -13.497108 0 936400 -13.497122 -13.497122 -0.024031709 -0.015704976 -0.02378079 -0.032609361 -13.497122 0 936500 -13.497122 -13.497122 -0.011736675 -0.017380499 -0.0087069357 -0.0091225902 -13.497122 0 936600 -13.497123 -13.497123 0.00010163826 0.0038269435 -0.001863551 -0.0016584777 -13.497123 0 936700 -13.497123 -13.497123 0.00042118854 0.00072907265 1.3977506e-05 0.00052051545 -13.497123 0 936800 -13.497123 -13.497123 0.00094775315 0.0012044624 0.00050932855 0.0011294685 -13.497123 0 936828 -13.497123 -13.497123 8.6786153e-05 0.00034374953 0.00017400958 -0.00025740065 -13.497123 0 Loop time of 3.62486 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4969360765 -13.4971225041 -13.4971225041 Force two-norm initial, final = 0.0641784 1.93039e-06 Force max component initial, final = 0.0551298 1.11352e-06 Final line search alpha, max atom move = 1 1.11352e-06 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5015 | 3.5015 | 3.5015 | 0.0 | 96.60 Neigh | 0.016734 | 0.016734 | 0.016734 | 0.0 | 0.46 Comm | 0.0274 | 0.0274 | 0.0274 | 0.0 | 0.76 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.02 Other | | 0.07849 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 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 : 936828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936828 -13.501549 -13.501549 -6.8701176 6.9835616 -9.4392658 -18.154648 -13.501549 0 936900 -13.501755 -13.501755 0.94518964 0.46125455 0.9620255 1.4122889 -13.501755 0 937000 -13.501763 -13.501763 -0.078460021 0.052974421 -0.32916871 0.040814231 -13.501763 0 937100 -13.501766 -13.501766 -0.019381631 -0.023438737 -0.020613824 -0.014092333 -13.501766 0 937200 -13.501766 -13.501766 -0.019312974 -0.0064374738 -0.020625567 -0.03087588 -13.501766 0 937300 -13.501766 -13.501766 0.021053317 0.016964071 -0.0035377503 0.04973363 -13.501766 0 937400 -13.501766 -13.501766 -0.0051932145 -0.00043880653 -0.0003218397 -0.014818997 -13.501766 0 937500 -13.501766 -13.501766 0.0015009145 -0.0070214133 0.00026495301 0.011259204 -13.501766 0 937600 -13.501766 -13.501766 -0.0039044107 -0.0039956543 -0.0032405859 -0.0044769919 -13.501766 0 937700 -13.501766 -13.501766 0.00061339473 0.0016928965 -0.0018548878 0.0020021756 -13.501766 0 937800 -13.501766 -13.501766 0.00064431922 -0.00019330507 0.003557727 -0.0014314643 -13.501766 0 937900 -13.501766 -13.501766 0.00084321614 0.0027915909 0.0001660606 -0.00042800303 -13.501766 0 938000 -13.501766 -13.501766 -5.8689621e-06 8.2991382e-05 -1.0857125e-05 -8.9741144e-05 -13.501766 0 938100 -13.501766 -13.501766 -2.1910921e-06 -1.1985133e-06 -3.1366957e-06 -2.2380673e-06 -13.501766 0 938200 -13.501766 -13.501766 -1.4326599e-06 -8.1435056e-07 -3.4953565e-06 1.1727501e-08 -13.501766 0 938300 -13.501766 -13.501766 -1.1033756e-07 -4.0822629e-07 6.4295762e-08 1.2917834e-08 -13.501766 0 938400 -13.501766 -13.501766 -2.848336e-10 5.5017154e-09 -2.108325e-09 -4.2478912e-09 -13.501766 0 938451 -13.501766 -13.501766 -1.8894425e-09 1.3843283e-10 5.2326997e-09 -1.103946e-08 -13.501766 0 Loop time of 10.4775 on 1 procs for 1623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5015486476 -13.5017656492 -13.5017656492 Force two-norm initial, final = 0.0711572 4.0056e-11 Force max component initial, final = 0.0588158 3.57666e-11 Final line search alpha, max atom move = 1 3.57666e-11 Iterations, force evaluations = 1623 3241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.152 | 10.152 | 10.152 | 0.0 | 96.90 Neigh | 0.014895 | 0.014895 | 0.014895 | 0.0 | 0.14 Comm | 0.078129 | 0.078129 | 0.078129 | 0.0 | 0.75 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0016961 | 0.0016961 | 0.0016961 | 0.0 | 0.02 Other | | 0.2299 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 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 : 938451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938451 -13.505841 -13.505841 -6.5553409 8.475689 -10.86929 -17.272422 -13.505841 0 938500 -13.50601 -13.50601 -0.4482197 -1.3969213 -0.95772466 1.0099869 -13.50601 0 938600 -13.506027 -13.506027 0.053478723 -0.32006493 0.37259364 0.10790746 -13.506027 0 938700 -13.50603 -13.50603 -0.095943786 -0.29557756 0.057000586 -0.049254383 -13.50603 0 938800 -13.506031 -13.506031 -0.025027304 -0.077882131 -0.015734978 0.018535197 -13.506031 0 938900 -13.506031 -13.506031 -0.12080375 -0.11944907 -0.1532965 -0.089665682 -13.506031 0 939000 -13.506031 -13.506031 0.0090586758 0.013458238 0.0092501091 0.0044676803 -13.506031 0 939100 -13.506031 -13.506031 -0.0010301898 -0.001333957 -0.00094359058 -0.00081302192 -13.506031 0 939157 -13.506031 -13.506031 -2.9926514e-06 -2.4476406e-06 -3.5074473e-06 -3.0228665e-06 -13.506031 0 Loop time of 4.57299 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5058410502 -13.5060306001 -13.5060306001 Force two-norm initial, final = 0.0725029 3.57113e-07 Force max component initial, final = 0.0559453 9.878e-08 Final line search alpha, max atom move = 0.5 4.939e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4122 | 4.4122 | 4.4122 | 0.0 | 96.48 Neigh | 0.024433 | 0.024433 | 0.024433 | 0.0 | 0.53 Comm | 0.035358 | 0.035358 | 0.035358 | 0.0 | 0.77 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.02 Other | | 0.1001 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 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 : 939157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939157 -13.508789 -13.508789 -4.2736555 10.123858 -11.792548 -11.152277 -13.508789 0 939200 -13.508875 -13.508875 0.14780743 0.16783641 0.36283467 -0.087248807 -13.508875 0 939300 -13.508877 -13.508877 0.058748619 0.024037885 0.12418655 0.028021419 -13.508877 0 939400 -13.508878 -13.508878 0.0052405779 0.075091829 -0.046673528 -0.012696568 -13.508878 0 939500 -13.508878 -13.508878 -0.0085521548 0.059856922 -0.039823871 -0.045689516 -13.508878 0 939600 -13.508878 -13.508878 -0.013130809 -0.032989199 0.029201762 -0.035604988 -13.508878 0 939700 -13.508878 -13.508878 0.016182388 0.022271517 0.007921495 0.018354153 -13.508878 0 939800 -13.508878 -13.508878 -0.0058340459 -0.014741345 -0.00044196717 -0.0023188255 -13.508878 0 939836 -13.508878 -13.508878 0.0019247808 0.002010319 0.004167156 -0.0004031325 -13.508878 0 Loop time of 4.40273 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5087887522 -13.5088782016 -13.5088782016 Force two-norm initial, final = 0.0624359 1.52084e-05 Force max component initial, final = 0.0381881 1.34959e-05 Final line search alpha, max atom move = 1 1.34959e-05 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2603 | 4.2603 | 4.2603 | 0.0 | 96.77 Neigh | 0.01232 | 0.01232 | 0.01232 | 0.0 | 0.28 Comm | 0.033104 | 0.033104 | 0.033104 | 0.0 | 0.75 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.02 Other | | 0.09611 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 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 : 939836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939836 -13.509075 -13.509075 -0.29448787 11.714703 -11.804971 -0.79319572 -13.509075 0 939900 -13.509086 -13.509086 0.0010265995 0.00046483833 -0.0015051526 0.0041201128 -13.509086 0 940000 -13.509086 -13.509086 3.3510208e-06 -0.00030841628 0.00020253035 0.00011593899 -13.509086 0 940100 -13.509086 -13.509086 -3.0191579e-07 2.2856787e-06 -3.2235087e-06 3.2082581e-08 -13.509086 0 940191 -13.509086 -13.509086 2.7507297e-10 7.5483648e-10 2.3838562e-10 -1.6800319e-10 -13.509086 0 Loop time of 2.23506 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5090751634 -13.5090859992 -13.5090859992 Force two-norm initial, final = 0.0539138 3.06814e-10 Force max component initial, final = 0.0382234 6.4343e-11 Final line search alpha, max atom move = 0.5 3.21715e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1689 | 2.1689 | 2.1689 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 0.75 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.02 Other | | 0.04902 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940191 -13.505604 -13.505604 5.3161663 12.556554 -10.73137 14.123315 -13.505604 0 940200 -13.505696 -13.505696 2.2296042 4.3000086 1.1891748 1.199629 -13.505696 0 940300 -13.505732 -13.505732 0.38277123 0.75894677 0.36715066 0.022216249 -13.505732 0 940400 -13.505733 -13.505733 -0.00052439174 0.00033413598 -0.0039973718 0.0020900606 -13.505733 0 940500 -13.505733 -13.505733 -0.00089339547 -0.001177853 -0.00052179018 -0.00098054326 -13.505733 0 940600 -13.505733 -13.505733 8.7056538e-06 2.1998582e-05 -3.1615795e-06 7.2799585e-06 -13.505733 0 940700 -13.505733 -13.505733 3.0112794e-06 4.5347723e-06 3.1292837e-06 1.3697823e-06 -13.505733 0 940800 -13.505733 -13.505733 2.9748408e-06 1.6233774e-06 3.7372864e-06 3.5638585e-06 -13.505733 0 940900 -13.505733 -13.505733 -3.3579661e-09 4.6524686e-07 -1.2746988e-07 -3.4785088e-07 -13.505733 0 941000 -13.505733 -13.505733 3.9130052e-09 -1.4230303e-08 3.6241306e-08 -1.0271987e-08 -13.505733 0 941100 -13.505733 -13.505733 3.5165037e-09 1.9316658e-09 2.4748413e-09 6.1430039e-09 -13.505733 0 941200 -13.505733 -13.505733 1.6304571e-12 -2.2498439e-10 -3.0574177e-11 2.6044994e-10 -13.505733 0 941204 -13.505733 -13.505733 -1.0700144e-09 -2.4027177e-09 -4.8440885e-10 -3.2291655e-10 -13.505733 0 Loop time of 6.44673 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5056039267 -13.5057329112 -13.5057329112 Force two-norm initial, final = 0.0710633 8.0243e-12 Force max component initial, final = 0.0457295 7.77919e-12 Final line search alpha, max atom move = 1 7.77919e-12 Iterations, force evaluations = 1013 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2422 | 6.2422 | 6.2422 | 0.0 | 96.83 Neigh | 0.013178 | 0.013178 | 0.013178 | 0.0 | 0.20 Comm | 0.048539 | 0.048539 | 0.048539 | 0.0 | 0.75 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.02 Other | | 0.1415 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941204 -13.498193 -13.498193 11.492328 11.934608 -8.8088382 31.351214 -13.498193 0 941300 -13.498741 -13.498741 0.19189834 0.0034345466 -0.076237906 0.64849838 -13.498741 0 941400 -13.498747 -13.498747 0.0086191097 0.013978768 0.016053249 -0.0041746882 -13.498747 0 941500 -13.498747 -13.498747 0.010493625 0.010142386 0.012241838 0.0090966504 -13.498747 0 941600 -13.498747 -13.498747 0.001078475 -0.004161501 -0.013025604 0.02042253 -13.498747 0 941700 -13.498747 -13.498747 -0.00050721486 0.00019786511 0.00073513176 -0.0024546414 -13.498747 0 941800 -13.498747 -13.498747 0.00023530604 0.00015618738 -9.2249029e-06 0.00055895565 -13.498747 0 941900 -13.498747 -13.498747 -2.3768672e-05 -3.0855125e-05 -1.130073e-05 -2.915016e-05 -13.498747 0 942000 -13.498747 -13.498747 1.7316027e-08 -2.9453166e-07 -8.0713713e-07 1.1536169e-06 -13.498747 0 942062 -13.498747 -13.498747 -9.010156e-10 5.5136372e-08 5.0366957e-08 -1.0820638e-07 -13.498747 0 Loop time of 5.60462 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.498192608 -13.4987468152 -13.4987468152 Force two-norm initial, final = 0.114394 6.30431e-10 Force max component initial, final = 0.101527 3.50374e-10 Final line search alpha, max atom move = 0.5 1.75187e-10 Iterations, force evaluations = 858 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3927 | 5.3927 | 5.3927 | 0.0 | 96.22 Neigh | 0.043811 | 0.043811 | 0.043811 | 0.0 | 0.78 Comm | 0.044082 | 0.044082 | 0.044082 | 0.0 | 0.79 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.02 Other | | 0.1229 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 942062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942062 -13.487868 -13.487868 16.439831 9.9996525 -6.4665155 45.786357 -13.487868 0 942100 -13.488914 -13.488914 0.55665979 1.0689031 0.37836855 0.22270774 -13.488914 0 942200 -13.488984 -13.488984 0.038937061 0.30097228 0.34273069 -0.52689179 -13.488984 0 942300 -13.488985 -13.488985 -0.0023990874 0.015160616 -0.031956157 0.0095982792 -13.488985 0 942400 -13.488985 -13.488985 -0.048180078 -0.017536247 -0.098779937 -0.028224051 -13.488985 0 942500 -13.488985 -13.488985 -0.013243562 -0.045607433 -0.046106473 0.05198322 -13.488985 0 942600 -13.488985 -13.488985 -0.0013871389 0.00013715129 0.0003375949 -0.0046361628 -13.488985 0 942700 -13.488985 -13.488985 0.00026330815 0.00028769039 0.00031212606 0.00019010799 -13.488985 0 942771 -13.488985 -13.488985 3.0419005e-07 2.4934027e-06 4.0131003e-06 -5.5939329e-06 -13.488985 0 Loop time of 4.63402 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4878678146 -13.4889850132 -13.4889850132 Force two-norm initial, final = 0.156497 1.79637e-07 Force max component initial, final = 0.148322 3.426e-08 Final line search alpha, max atom move = 0.5 1.713e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4501 | 4.4501 | 4.4501 | 0.0 | 96.03 Neigh | 0.045921 | 0.045921 | 0.045921 | 0.0 | 0.99 Comm | 0.036463 | 0.036463 | 0.036463 | 0.0 | 0.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.02 Other | | 0.1006 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942771 -13.476194 -13.476194 19.647749 7.322608 -4.2028275 55.823467 -13.476194 0 942800 -13.477635 -13.477635 -1.8968212 -5.2496643 8.5737589 -9.0145582 -13.477635 0 942900 -13.477735 -13.477735 1.0853564 0.33823192 0.13398522 2.7838521 -13.477735 0 943000 -13.477746 -13.477746 0.1698649 -0.22345483 0.45446738 0.27858215 -13.477746 0 943100 -13.477747 -13.477747 -0.030226358 0.10762846 -0.18015282 -0.018154713 -13.477747 0 943200 -13.477748 -13.477748 -0.0084447632 -0.07454591 0.12460717 -0.075395547 -13.477748 0 943300 -13.477748 -13.477748 -0.0018435127 -0.0038720952 -4.5752803e-05 -0.0016126901 -13.477748 0 943400 -13.477748 -13.477748 0.00020468505 -0.0012808293 0.00056035106 0.0013345333 -13.477748 0 943500 -13.477748 -13.477748 0.00050698497 0.00045131822 -2.2714329e-05 0.001092351 -13.477748 0 943600 -13.477748 -13.477748 -0.00050617387 -0.00011801642 -0.0021231452 0.00072263997 -13.477748 0 943700 -13.477748 -13.477748 -0.00045460406 -0.00035740822 -0.00036961096 -0.000636793 -13.477748 0 943800 -13.477748 -13.477748 -1.7294155e-05 -6.4107655e-05 0.00030203174 -0.00028980655 -13.477748 0 943874 -13.477748 -13.477748 1.6895373e-05 1.2892103e-05 2.3194662e-05 1.4599355e-05 -13.477748 0 Loop time of 7.32946 on 1 procs for 1103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4761938239 -13.4777480233 -13.4777480233 Force two-norm initial, final = 0.186844 1.04886e-07 Force max component initial, final = 0.180923 7.52201e-08 Final line search alpha, max atom move = 1 7.52201e-08 Iterations, force evaluations = 1103 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0742 | 7.0742 | 7.0742 | 0.0 | 96.52 Neigh | 0.039532 | 0.039532 | 0.039532 | 0.0 | 0.54 Comm | 0.055274 | 0.055274 | 0.055274 | 0.0 | 0.75 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.02 Other | | 0.159 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 943874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943874 -13.464519 -13.464519 20.395383 4.4176742 -2.5080917 59.276565 -13.464519 0 943900 -13.466052 -13.466052 0.093737667 -1.4566532 4.9080415 -3.1701753 -13.466052 0 944000 -13.466214 -13.466214 -0.088579644 -0.84622416 -0.21248096 0.79296619 -13.466214 0 944100 -13.466218 -13.466218 -0.0082793377 -0.1357945 -0.11194587 0.22290235 -13.466218 0 944200 -13.466218 -13.466218 -0.027047895 -0.041153843 -0.18362918 0.14363934 -13.466218 0 944300 -13.466219 -13.466219 0.066180293 0.076994656 0.062437828 0.059108395 -13.466219 0 944400 -13.466219 -13.466219 0.02397203 0.015056562 0.038603767 0.018255762 -13.466219 0 944500 -13.466219 -13.466219 0.0015391209 0.001905824 0.0026803576 3.118094e-05 -13.466219 0 944600 -13.466219 -13.466219 0.000661427 0.0019943848 -0.0013867699 0.0013766662 -13.466219 0 944700 -13.466219 -13.466219 0.0002349958 0.00049115944 -0.00017236094 0.00038618892 -13.466219 0 944708 -13.466219 -13.466219 0.00046615959 0.00064192871 0.00025093962 0.00050561043 -13.466219 0 Loop time of 5.369 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 = -13.4645185786 -13.4662186509 -13.4662186509 Force two-norm initial, final = 0.196978 2.91382e-06 Force max component initial, final = 0.192227 2.08326e-06 Final line search alpha, max atom move = 1 2.08326e-06 Iterations, force evaluations = 834 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1712 | 5.1712 | 5.1712 | 0.0 | 96.32 Neigh | 0.037399 | 0.037399 | 0.037399 | 0.0 | 0.70 Comm | 0.042145 | 0.042145 | 0.042145 | 0.0 | 0.78 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.02 Other | | 0.1172 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 944708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944708 -13.453571 -13.453571 19.704343 1.9939452 -1.4653921 58.584476 -13.453571 0 944800 -13.455184 -13.455184 0.88822991 1.6009613 0.82570202 0.23802643 -13.455184 0 944900 -13.45519 -13.45519 -0.071078836 0.11361618 -0.26614062 -0.060712068 -13.45519 0 945000 -13.45519 -13.45519 0.013555948 0.095812439 -0.16763317 0.11248858 -13.45519 0 945100 -13.455192 -13.455192 0.019733187 -0.10409365 0.16506814 -0.0017749231 -13.455192 0 945200 -13.455192 -13.455192 0.037655802 0.039251818 0.065724679 0.00799091 -13.455192 0 945300 -13.455192 -13.455192 -4.6958751e-05 0.00020842415 -0.00052280303 0.00017350263 -13.455192 0 945400 -13.455192 -13.455192 -2.6982001e-05 1.7087425e-05 5.1132142e-05 -0.00014916557 -13.455192 0 945414 -13.455192 -13.455192 5.3977084e-07 -1.4696628e-07 1.2772727e-06 4.8900613e-07 -13.455192 0 Loop time of 4.58769 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4535706778 -13.455191774 -13.455191774 Force two-norm initial, final = 0.194141 2.01578e-07 Force max component initial, final = 0.190102 4.2706e-08 Final line search alpha, max atom move = 0.5 2.1353e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4058 | 4.4058 | 4.4058 | 0.0 | 96.04 Neigh | 0.044193 | 0.044193 | 0.044193 | 0.0 | 0.96 Comm | 0.036424 | 0.036424 | 0.036424 | 0.0 | 0.79 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.1003 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 945414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945414 -13.443723 -13.443723 18.217139 0.2795578 -0.58190235 54.95376 -13.443723 0 945500 -13.445115 -13.445115 -0.15740588 -0.069152809 -0.25968137 -0.14338346 -13.445115 0 945600 -13.445133 -13.445133 0.023104446 -0.049192172 0.11143803 0.0070674837 -13.445133 0 945700 -13.445133 -13.445133 0.062009503 0.024611998 0.097737145 0.063679366 -13.445133 0 945800 -13.445134 -13.445134 0.0042488686 0.0026875515 0.010914222 -0.00085516814 -13.445134 0 945900 -13.445134 -13.445134 0.011432355 0.011584464 0.035143539 -0.012430939 -13.445134 0 946000 -13.445134 -13.445134 0.00051411093 0.0013518457 0.00027083666 -8.0349614e-05 -13.445134 0 946100 -13.445134 -13.445134 0.0024726165 0.0051940408 -0.0031462407 0.0053700493 -13.445134 0 946200 -13.445134 -13.445134 -4.7539855e-06 -0.00012870002 2.3560175e-05 9.0877884e-05 -13.445134 0 946300 -13.445134 -13.445134 0.00010961521 0.00015424437 0.0001652735 9.3277589e-06 -13.445134 0 946400 -13.445134 -13.445134 -8.6178978e-05 -6.0078113e-05 -7.2971369e-05 -0.00012548745 -13.445134 0 946469 -13.445134 -13.445134 4.3822948e-06 8.4382039e-06 8.6740245e-06 -3.9653439e-06 -13.445134 0 Loop time of 6.77816 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4437227727 -13.4451336023 -13.4451336023 Force two-norm initial, final = 0.181951 6.91666e-08 Force max component initial, final = 0.178435 2.81802e-08 Final line search alpha, max atom move = 0.5 1.40901e-08 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5403 | 6.5403 | 6.5403 | 0.0 | 96.49 Neigh | 0.035297 | 0.035297 | 0.035297 | 0.0 | 0.52 Comm | 0.052149 | 0.052149 | 0.052149 | 0.0 | 0.77 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.02 Other | | 0.1491 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946469 -13.435116 -13.435116 16.053785 -1.0150275 -0.32449015 49.500872 -13.435116 0 946500 -13.436173 -13.436173 0.35811708 2.9709499 0.97159291 -2.8681916 -13.436173 0 946600 -13.436253 -13.436253 0.043430065 0.017675396 0.23626666 -0.12365186 -13.436253 0 946700 -13.436257 -13.436257 0.12240492 0.14687477 0.17271244 0.047627551 -13.436257 0 946800 -13.436257 -13.436257 0.0628853 0.0044494095 0.045347058 0.13885943 -13.436257 0 946900 -13.436257 -13.436257 0.025461856 0.025925561 0.0040948455 0.046365161 -13.436257 0 947000 -13.436258 -13.436258 0.0087269559 0.0093398211 0.0031535475 0.013687499 -13.436258 0 947100 -13.436258 -13.436258 0.0016706612 0.0026457991 0.0019306206 0.00043556381 -13.436258 0 947200 -13.436258 -13.436258 0.0010240045 0.0017049537 0.00031934794 0.0010477118 -13.436258 0 947300 -13.436258 -13.436258 0.00021239369 -6.2180421e-05 0.00054388324 0.00015547825 -13.436258 0 947400 -13.436258 -13.436258 6.6586307e-05 0.0004791913 -0.00011415348 -0.0001652789 -13.436258 0 947500 -13.436258 -13.436258 -0.00022629786 -7.4036049e-05 -0.00029657449 -0.00030828304 -13.436258 0 947529 -13.436258 -13.436258 4.0798859e-08 4.0446579e-06 -4.7211493e-06 7.9888791e-07 -13.436258 0 Loop time of 6.81442 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4351156352 -13.436257505 -13.436257505 Force two-norm initial, final = 0.163928 6.85206e-08 Force max component initial, final = 0.160829 1.53468e-08 Final line search alpha, max atom move = 0.5 7.67342e-09 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5827 | 6.5827 | 6.5827 | 0.0 | 96.60 Neigh | 0.028815 | 0.028815 | 0.028815 | 0.0 | 0.42 Comm | 0.052096 | 0.052096 | 0.052096 | 0.0 | 0.76 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.02 Other | | 0.1493 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947529 -13.43626 -13.43626 -0.0039489071 -0.00093428722 0.0014813753 -0.012393809 -13.43626 0 947600 -13.43626 -13.43626 -0.00036297643 -0.00022363232 0.00018139391 -0.0010466909 -13.43626 0 947700 -13.43626 -13.43626 -9.5719851e-05 -0.00014982682 -1.3275546e-05 -0.00012405719 -13.43626 0 947800 -13.43626 -13.43626 -4.8982191e-07 -9.8597187e-07 1.4888633e-08 -4.983825e-07 -13.43626 0 947900 -13.43626 -13.43626 -1.6459857e-08 1.4730391e-08 -4.0055083e-08 -2.405488e-08 -13.43626 0 948000 -13.43626 -13.43626 1.5233108e-08 7.1076125e-09 2.8815228e-08 9.7764838e-09 -13.43626 0 948100 -13.43626 -13.43626 1.1059792e-08 1.2445604e-08 9.7180218e-09 1.1015752e-08 -13.43626 0 948123 -13.43626 -13.43626 8.3918645e-09 7.1897485e-09 9.5255447e-09 8.4603002e-09 -13.43626 0 Loop time of 3.77334 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 = -13.4362599313 -13.4362599314 -13.4362599314 Force two-norm initial, final = 4.14304e-05 4.83589e-11 Force max component initial, final = 4.02906e-05 3.09663e-11 Final line search alpha, max atom move = 1 3.09663e-11 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6614 | 3.6614 | 3.6614 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027912 | 0.027912 | 0.027912 | 0.0 | 0.74 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.02 Other | | 0.08326 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948123 -13.427732 -13.427732 13.859639 -1.7016313 -0.083077615 43.363626 -13.427732 0 948200 -13.428604 -13.428604 0.28327612 -0.37381452 -0.49993678 1.7235797 -13.428604 0 948300 -13.428611 -13.428611 0.074270554 -0.028503093 0.25358443 -0.0022696765 -13.428611 0 948400 -13.428611 -13.428611 -0.043945035 -0.016476031 -0.075658417 -0.039700656 -13.428611 0 948500 -13.428611 -13.428611 0.0011871157 -0.015157147 0.023749786 -0.0050312915 -13.428611 0 948600 -13.428611 -13.428611 -0.0066972706 -0.0030462884 -0.0051979918 -0.011847532 -13.428611 0 948700 -13.428611 -13.428611 0.0017383694 0.0036553234 -0.0042219604 0.0057817453 -13.428611 0 948800 -13.428611 -13.428611 0.00069825913 -0.0017941776 0.00018567396 0.0037032811 -13.428611 0 948900 -13.428611 -13.428611 0.00016618715 -0.00073455887 0.00079698433 0.00043613601 -13.428611 0 949000 -13.428611 -13.428611 3.3339366e-05 -0.00066082197 0.00028137941 0.00047946066 -13.428611 0 949100 -13.428611 -13.428611 0.00061579717 -0.000110972 0.00096868451 0.00098967901 -13.428611 0 949180 -13.428611 -13.428611 -2.2392321e-07 4.970229e-07 -6.1890588e-07 -5.4988666e-07 -13.428611 0 Loop time of 6.93845 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4277317195 -13.4286113293 -13.4286113293 Force two-norm initial, final = 0.143684 3.49392e-07 Force max component initial, final = 0.140969 8.4759e-08 Final line search alpha, max atom move = 0.5 4.23795e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6984 | 6.6984 | 6.6984 | 0.0 | 96.54 Neigh | 0.034119 | 0.034119 | 0.034119 | 0.0 | 0.49 Comm | 0.053133 | 0.053133 | 0.053133 | 0.0 | 0.77 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.02 Other | | 0.1513 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 35 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 : 949180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949180 -13.421514 -13.421514 11.679856 -1.9916489 0.043342222 36.987875 -13.421514 0 949200 -13.422085 -13.422085 -0.75564015 -0.0014840722 -0.16527588 -2.1001605 -13.422085 0 949300 -13.422158 -13.422158 0.044835579 -0.095042827 -0.51242172 0.74197128 -13.422158 0 949400 -13.422159 -13.422159 -0.033117367 -0.048656724 -0.022287358 -0.028408019 -13.422159 0 949500 -13.422159 -13.422159 -0.012936923 -0.0068214253 0.0259366 -0.057925945 -13.422159 0 949600 -13.422159 -13.422159 0.002403809 0.0042975251 0.0075995702 -0.0046856682 -13.422159 0 949700 -13.422159 -13.422159 -0.010199708 -0.0077759939 -0.0065072008 -0.016315929 -13.422159 0 949800 -13.422159 -13.422159 -0.00046408767 -0.0017624135 -0.00019250267 0.00056265317 -13.422159 0 949900 -13.422159 -13.422159 -0.00043937801 -0.00043572898 -0.00057134705 -0.00031105801 -13.422159 0 950000 -13.422159 -13.422159 1.5005624e-06 3.3371024e-06 1.0621454e-06 1.0243959e-07 -13.422159 0 950100 -13.422159 -13.422159 -2.9576688e-08 -4.7183395e-08 3.343138e-08 -7.497805e-08 -13.422159 0 950200 -13.422159 -13.422159 -1.1374847e-07 -2.2930506e-07 -1.2451574e-07 1.2575406e-08 -13.422159 0 950241 -13.422159 -13.422159 7.1195037e-11 -7.7686054e-10 4.2278711e-10 5.6765853e-10 -13.422159 0 Loop time of 6.95885 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4215142236 -13.4221591753 -13.4221591753 Force two-norm initial, final = 0.122645 2.34132e-11 Force max component initial, final = 0.120304 4.11475e-12 Final line search alpha, max atom move = 0.5 2.05738e-12 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7134 | 6.7134 | 6.7134 | 0.0 | 96.47 Neigh | 0.037427 | 0.037427 | 0.037427 | 0.0 | 0.54 Comm | 0.053646 | 0.053646 | 0.053646 | 0.0 | 0.77 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.02 Other | | 0.153 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 950241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950241 -13.416401 -13.416401 9.5834053 -1.9983783 0.10102646 30.647568 -13.416401 0 950300 -13.416816 -13.416816 1.1281545 0.4081645 0.93857248 2.0377266 -13.416816 0 950400 -13.416839 -13.416839 -0.0031515917 -0.55445666 1.0504959 -0.505494 -13.416839 0 950500 -13.416849 -13.416849 0.027448044 0.02849194 0.02205971 0.031792484 -13.416849 0 950600 -13.416849 -13.416849 0.0036040565 0.0061270706 0.001114205 0.0035708939 -13.416849 0 950700 -13.416849 -13.416849 -0.0042854552 -0.0072068438 -0.0089964222 0.0033469005 -13.416849 0 950796 -13.416849 -13.416849 0.0013359343 0.00079023157 0.00084613622 0.002371435 -13.416849 0 Loop time of 3.64352 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4164013338 -13.4168489272 -13.4168489272 Force two-norm initial, final = 0.101695 8.78315e-06 Force max component initial, final = 0.0997269 7.71666e-06 Final line search alpha, max atom move = 1 7.71666e-06 Iterations, force evaluations = 555 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.506 | 3.506 | 3.506 | 0.0 | 96.23 Neigh | 0.029062 | 0.029062 | 0.029062 | 0.0 | 0.80 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 0.78 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.02 Other | | 0.07941 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 950796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950796 -13.412327 -13.412327 7.6344057 -1.7583375 0.16910182 24.492453 -13.412327 0 950800 -13.412363 -13.412363 -10.865051 -18.14123 -19.162192 4.7082677 -13.412363 0 950900 -13.412612 -13.412612 -0.15410663 0.21395915 -0.94926903 0.27299 -13.412612 0 951000 -13.412615 -13.412615 -0.018656023 -0.179665 0.19483721 -0.071140276 -13.412615 0 951100 -13.412616 -13.412616 0.014443227 0.084536717 -0.034256172 -0.0069508656 -13.412616 0 951200 -13.412617 -13.412617 -0.039186177 -0.012560265 -0.061203686 -0.043794579 -13.412617 0 951300 -13.412617 -13.412617 -0.0083024481 0.0048874613 -0.020597051 -0.009197755 -13.412617 0 951400 -13.412617 -13.412617 0.0018400971 0.014176136 0.006264764 -0.014920608 -13.412617 0 951500 -13.412617 -13.412617 0.00039770969 -0.01139195 -0.0093421727 0.021927252 -13.412617 0 951600 -13.412617 -13.412617 0.0028042857 0.0058758123 0.0020596765 0.00047736826 -13.412617 0 951700 -13.412617 -13.412617 0.00051598569 0.00072730553 0.00035904366 0.00046160788 -13.412617 0 951800 -13.412617 -13.412617 4.4350799e-05 8.6259304e-05 4.4978049e-06 4.2295288e-05 -13.412617 0 951863 -13.412617 -13.412617 7.8526565e-07 -1.7871621e-07 8.0107158e-07 1.7334416e-06 -13.412617 0 Loop time of 6.88628 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4123271339 -13.4126166347 -13.4126166347 Force two-norm initial, final = 0.0813124 7.03167e-08 Force max component initial, final = 0.0797285 1.23265e-08 Final line search alpha, max atom move = 0.5 6.16325e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6611 | 6.6611 | 6.6611 | 0.0 | 96.73 Neigh | 0.021985 | 0.021985 | 0.021985 | 0.0 | 0.32 Comm | 0.05218 | 0.05218 | 0.05218 | 0.0 | 0.76 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.02 Other | | 0.1497 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 951863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951863 -13.409245 -13.409245 5.5785105 -1.7601675 0.053096241 18.442603 -13.409245 0 951900 -13.409399 -13.409399 0.087227301 -0.48011901 0.61203359 0.12976732 -13.409399 0 952000 -13.409412 -13.409412 -0.11941677 -0.0024087512 -0.1739913 -0.18185025 -13.409412 0 952100 -13.409413 -13.409413 -0.057176304 -0.08752192 -0.018992999 -0.065013992 -13.409413 0 952200 -13.409413 -13.409413 -0.0083510914 -0.0024938537 -0.015837906 -0.006721514 -13.409413 0 952300 -13.409413 -13.409413 0.00072379266 0.00085942238 0.0002075525 0.0011044031 -13.409413 0 952400 -13.409413 -13.409413 0.00025482053 0.0011606107 0.00051503286 -0.00091118196 -13.409413 0 952500 -13.409413 -13.409413 -4.9652872e-05 -2.6696635e-05 -6.8478128e-05 -5.3783852e-05 -13.409413 0 952569 -13.409413 -13.409413 6.3479546e-10 4.7301321e-08 -1.2367873e-08 -3.3029062e-08 -13.409413 0 Loop time of 4.69313 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4092452249 -13.409412609 -13.409412609 Force two-norm initial, final = 0.0613547 5.84745e-09 Force max component initial, final = 0.0600536 1.30731e-09 Final line search alpha, max atom move = 0.5 6.53657e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5289 | 4.5289 | 4.5289 | 0.0 | 96.50 Neigh | 0.023946 | 0.023946 | 0.023946 | 0.0 | 0.51 Comm | 0.036065 | 0.036065 | 0.036065 | 0.0 | 0.77 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.02 Other | | 0.1033 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 952569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952569 -13.407104 -13.407104 3.9789907 -0.94457982 0.026641665 12.85491 -13.407104 0 952600 -13.407179 -13.407179 0.3653279 0.38016476 0.3627179 0.35310103 -13.407179 0 952700 -13.407186 -13.407186 0.041219264 0.0901205 0.0010043967 0.032532894 -13.407186 0 952800 -13.407186 -13.407186 -0.0049353245 0.0083905147 -0.027527001 0.0043305126 -13.407186 0 952900 -13.407186 -13.407186 -0.010700641 -0.0023933821 -0.026820815 -0.0028877245 -13.407186 0 953000 -13.407186 -13.407186 0.0014970768 0.00011986351 0.00016076116 0.0042106059 -13.407186 0 953100 -13.407186 -13.407186 0.0035116508 0.004895508 0.0057084987 -6.9054126e-05 -13.407186 0 953200 -13.407186 -13.407186 -0.00025893231 -0.00029441344 -5.6771718e-05 -0.00042561177 -13.407186 0 953201 -13.407186 -13.407186 -0.00022795418 2.081525e-05 -0.0011432222 0.00043854439 -13.407186 0 Loop time of 4.2012 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4071043596 -13.4071864964 -13.4071864964 Force two-norm initial, final = 0.0426855 4.15332e-06 Force max component initial, final = 0.0418686 3.72407e-06 Final line search alpha, max atom move = 1 3.72407e-06 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0655 | 4.0655 | 4.0655 | 0.0 | 96.77 Neigh | 0.010945 | 0.010945 | 0.010945 | 0.0 | 0.26 Comm | 0.031751 | 0.031751 | 0.031751 | 0.0 | 0.76 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.02 Other | | 0.0922 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 953201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953201 -13.40587 -13.40587 2.2565022 -0.56890721 0.038312071 7.3001018 -13.40587 0 953300 -13.405897 -13.405897 0.093121702 -0.061243017 0.16560119 0.17500694 -13.405897 0 953400 -13.405897 -13.405897 -0.0027028421 -0.0121179 -0.041643614 0.045652987 -13.405897 0 953500 -13.405897 -13.405897 0.064685098 0.07404748 0.0096088656 0.11039895 -13.405897 0 953600 -13.405898 -13.405898 -0.10217535 -0.08052966 -0.14520328 -0.080793107 -13.405898 0 953700 -13.405898 -13.405898 -0.010792311 -0.011425674 -0.010942388 -0.010008871 -13.405898 0 953800 -13.405898 -13.405898 -0.0015880089 -0.0019238416 -0.0011613052 -0.0016788798 -13.405898 0 953900 -13.405898 -13.405898 -0.00042254732 -0.00030634081 -0.0004981721 -0.00046312905 -13.405898 0 953917 -13.405898 -13.405898 -1.7580282e-06 9.7604897e-05 -9.561527e-05 -7.2637117e-06 -13.405898 0 Loop time of 4.594 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4058701559 -13.4058975605 -13.4058975605 Force two-norm initial, final = 0.0242561 5.81773e-07 Force max component initial, final = 0.0237806 3.17988e-07 Final line search alpha, max atom move = 0.5 1.58994e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4514 | 4.4514 | 4.4514 | 0.0 | 96.90 Neigh | 0.0063951 | 0.0063951 | 0.0063951 | 0.0 | 0.14 Comm | 0.034588 | 0.034588 | 0.034588 | 0.0 | 0.75 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.02 Other | | 0.1007 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 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 : 953917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953917 -13.405535 -13.405535 0.48957171 -0.37043628 -0.0079924407 1.8471439 -13.405535 0 954000 -13.405537 -13.405537 0.054635472 0.016778245 0.085495933 0.061632239 -13.405537 0 954100 -13.405537 -13.405537 0.00062702782 0.00030877989 -1.9792032e-06 0.0015742828 -13.405537 0 954200 -13.405537 -13.405537 1.5129567e-05 4.5607997e-05 1.7171664e-05 -1.739096e-05 -13.405537 0 954272 -13.405537 -13.405537 -1.8230233e-08 -3.8198977e-08 -7.0224823e-07 6.8575651e-07 -13.405537 0 Loop time of 2.28212 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4055347453 -13.4055367696 -13.4055367696 Force two-norm initial, final = 0.00625778 8.01084e-08 Force max component initial, final = 0.0060178 1.56719e-08 Final line search alpha, max atom move = 0.5 7.83595e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.212 | 2.212 | 2.212 | 0.0 | 96.93 Neigh | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.07 Comm | 0.017236 | 0.017236 | 0.017236 | 0.0 | 0.76 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.02 Other | | 0.05074 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 954272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954272 -13.406077 -13.406077 -0.799506 0.39645326 0.065295986 -2.8602673 -13.406077 0 954300 -13.406082 -13.406082 0.1222846 0.11449379 0.19431115 0.058048864 -13.406082 0 954400 -13.406082 -13.406082 -0.044598279 0.061259099 -0.16316652 -0.031887414 -13.406082 0 954500 -13.406082 -13.406082 -0.013572675 0.00095439976 -0.025255578 -0.016416847 -13.406082 0 954600 -13.406082 -13.406082 0.001000525 -0.0081266174 0.0024225004 0.008705692 -13.406082 0 954700 -13.406082 -13.406082 0.00066471828 -0.0014458997 0.0022822562 0.0011577984 -13.406082 0 954800 -13.406082 -13.406082 9.3102907e-05 1.576307e-05 0.00013288725 0.0001306584 -13.406082 0 954900 -13.406082 -13.406082 3.6170809e-05 -3.5749586e-05 0.00012658152 1.7680491e-05 -13.406082 0 954915 -13.406082 -13.406082 -1.4177953e-05 -6.6488356e-05 1.8143929e-05 5.8105671e-06 -13.406082 0 Loop time of 4.12843 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 = -13.4060773808 -13.406082082 -13.406082082 Force two-norm initial, final = 0.00958533 2.26193e-07 Force max component initial, final = 0.00931867 2.16608e-07 Final line search alpha, max atom move = 1 2.16608e-07 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0037 | 4.0037 | 4.0037 | 0.0 | 96.98 Neigh | 0.0023038 | 0.0023038 | 0.0023038 | 0.0 | 0.06 Comm | 0.030744 | 0.030744 | 0.030744 | 0.0 | 0.74 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.02 Other | | 0.09081 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 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 : 954915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954915 -13.407516 -13.407516 -2.4120387 0.81990048 -0.031201436 -8.0248151 -13.407516 0 955000 -13.407549 -13.407549 -0.28248443 -0.64448728 0.065841272 -0.26880728 -13.407549 0 955100 -13.40755 -13.40755 -0.1093148 -0.32733685 -0.10249296 0.1018854 -13.40755 0 955200 -13.407551 -13.407551 0.086151551 0.12730673 0.054274371 0.076873552 -13.407551 0 955300 -13.407551 -13.407551 0.015279 0.0090992732 0.063284331 -0.026546603 -13.407551 0 955400 -13.407551 -13.407551 0.001353875 -0.020809369 -0.0023879323 0.027258927 -13.407551 0 955500 -13.407551 -13.407551 -0.0042476778 0.00092400018 -0.0051118654 -0.0085551681 -13.407551 0 955600 -13.407551 -13.407551 0.00058858405 0.00073710501 0.00036485609 0.00066379107 -13.407551 0 955621 -13.407551 -13.407551 -2.9871145e-07 -8.6890304e-07 1.1169989e-06 -1.1442302e-06 -13.407551 0 Loop time of 4.56045 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4075162235 -13.4075509805 -13.4075509805 Force two-norm initial, final = 0.0267187 3.25031e-07 Force max component initial, final = 0.0261436 7.69615e-08 Final line search alpha, max atom move = 0.5 3.84807e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4203 | 4.4203 | 4.4203 | 0.0 | 96.93 Neigh | 0.00407 | 0.00407 | 0.00407 | 0.0 | 0.09 Comm | 0.034227 | 0.034227 | 0.034227 | 0.0 | 0.75 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.02 Other | | 0.101 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 955621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955621 -13.409873 -13.409873 -4.1834802 0.83872289 -0.2607637 -13.1284 -13.409873 0 955700 -13.409962 -13.409962 -0.19737474 -0.58604697 -0.072706943 0.066629687 -13.409962 0 955800 -13.409966 -13.409966 -0.015987876 -0.014190201 0.011451347 -0.045224774 -13.409966 0 955900 -13.409966 -13.409966 0.010280631 -0.0021110356 0.025684827 0.0072681008 -13.409966 0 956000 -13.409966 -13.409966 0.0027009193 -0.032400011 0.021119999 0.01938277 -13.409966 0 956100 -13.409966 -13.409966 0.0057136376 -0.00067044618 0.0071517213 0.010659638 -13.409966 0 956200 -13.409966 -13.409966 0.00038997277 0.0015438606 0.0023204951 -0.0026944374 -13.409966 0 956300 -13.409966 -13.409966 0.003400704 0.0064263839 0.0070596372 -0.003283909 -13.409966 0 956400 -13.409966 -13.409966 -0.002244105 -0.002691429 -0.001739807 -0.0023010789 -13.409966 0 956500 -13.409966 -13.409966 -0.003039973 -0.0019665102 -0.0013731457 -0.0057802632 -13.409966 0 956600 -13.409966 -13.409966 -0.0028806411 -0.0014197502 -0.0011489323 -0.0060732406 -13.409966 0 956700 -13.409966 -13.409966 0.0033053732 0.0031126256 0.0036885538 0.0031149402 -13.409966 0 956800 -13.409966 -13.409966 -0.0013039748 -0.0024308227 -0.0015281373 4.7035463e-05 -13.409966 0 956900 -13.409966 -13.409966 6.7519169e-07 0.00010653568 0.00011863125 -0.00022314136 -13.409966 0 956902 -13.409966 -13.409966 -1.5198415e-06 -4.6417684e-05 -5.3597644e-05 9.5455803e-05 -13.409966 0 Loop time of 8.16375 on 1 procs for 1281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4098728489 -13.4099660784 -13.4099660784 Force two-norm initial, final = 0.0435685 7.04769e-07 Force max component initial, final = 0.0427656 3.10942e-07 Final line search alpha, max atom move = 0.5 1.55471e-07 Iterations, force evaluations = 1281 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9093 | 7.9093 | 7.9093 | 0.0 | 96.88 Neigh | 0.012591 | 0.012591 | 0.012591 | 0.0 | 0.15 Comm | 0.062055 | 0.062055 | 0.062055 | 0.0 | 0.76 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.02 Other | | 0.1781 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 956902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956902 -13.413188 -13.413188 -5.6432213 1.2844071 -0.27135934 -17.942712 -13.413188 0 957000 -13.413366 -13.413366 -0.0030762603 0.00041425329 -0.018416922 0.0087738881 -13.413366 0 957100 -13.413367 -13.413367 -0.00061698465 5.996191e-05 -0.029928602 0.028017686 -13.413367 0 957200 -13.413367 -13.413367 -0.0051170481 -0.0087891046 -0.013248699 0.0066866591 -13.413367 0 957300 -13.413367 -13.413367 -0.00071430957 0.0018494915 0.0036649798 -0.0076574 -13.413367 0 957400 -13.413367 -13.413367 -0.0018514554 -0.0021410387 -0.0024623457 -0.00095098194 -13.413367 0 957500 -13.413367 -13.413367 -1.2768632e-05 -6.8594177e-05 -0.00010163493 0.00013192321 -13.413367 0 957595 -13.413367 -13.413367 -0.00044199841 -0.00023239304 -0.00015305625 -0.00094054594 -13.413367 0 Loop time of 4.41766 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4131884915 -13.4133670214 -13.4133670214 Force two-norm initial, final = 0.0595752 3.22258e-06 Force max component initial, final = 0.058437 3.0632e-06 Final line search alpha, max atom move = 1 3.0632e-06 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2652 | 4.2652 | 4.2652 | 0.0 | 96.55 Neigh | 0.022588 | 0.022588 | 0.022588 | 0.0 | 0.51 Comm | 0.033609 | 0.033609 | 0.033609 | 0.0 | 0.76 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.02 Other | | 0.09537 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 957595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957595 -13.417514 -13.417514 -6.9406162 1.7674025 0.011302486 -22.600554 -13.417514 0 957600 -13.417689 -13.417689 -13.379895 -8.3600704 -7.9718921 -23.807723 -13.417689 0 957700 -13.417797 -13.417797 0.26228656 0.66361576 0.38935031 -0.26610638 -13.417797 0 957800 -13.417802 -13.417802 0.13581378 0.16192128 0.22600851 0.019511557 -13.417802 0 957900 -13.417804 -13.417804 0.063020563 0.17543846 -0.10949519 0.12311843 -13.417804 0 958000 -13.417805 -13.417805 -0.0047648841 -0.014291825 -0.042586279 0.042583452 -13.417805 0 958100 -13.417805 -13.417805 -0.0055433045 -0.0023762577 0.0017900712 -0.016043727 -13.417805 0 958200 -13.417805 -13.417805 0.029090516 0.019323649 0.035941574 0.032006325 -13.417805 0 958300 -13.417805 -13.417805 -0.00025065768 0.0001918587 -0.00040967762 -0.00053415412 -13.417805 0 958400 -13.417805 -13.417805 -0.00067671226 -0.0029302108 0.0013798413 -0.0004797673 -13.417805 0 958500 -13.417805 -13.417805 0.001305344 0.0019086956 0.00070318696 0.0013041495 -13.417805 0 958600 -13.417805 -13.417805 -0.00071646988 -0.00030914774 -0.00066923373 -0.0011710282 -13.417805 0 958658 -13.417805 -13.417805 1.5993302e-05 1.8234164e-05 1.5330323e-05 1.4415418e-05 -13.417805 0 Loop time of 6.98827 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4175140489 -13.4178052335 -13.4178052335 Force two-norm initial, final = 0.0750769 5.52313e-07 Force max component initial, final = 0.073588 1.29928e-07 Final line search alpha, max atom move = 0.5 6.4964e-08 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7599 | 6.7599 | 6.7599 | 0.0 | 96.73 Neigh | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.29 Comm | 0.052693 | 0.052693 | 0.052693 | 0.0 | 0.75 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.02 Other | | 0.1537 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 958658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958658 -13.422901 -13.422901 -8.6322147 1.6455525 -0.10273447 -27.439462 -13.422901 0 958700 -13.423303 -13.423303 -0.3357935 -0.19986931 -0.19254087 -0.61497031 -13.423303 0 958800 -13.423334 -13.423334 0.011946483 -0.24488868 -0.10243515 0.38316328 -13.423334 0 958900 -13.423335 -13.423335 0.070598339 -0.14906364 0.31036803 0.050490629 -13.423335 0 959000 -13.423337 -13.423337 -0.21151929 -0.04892664 -0.23822946 -0.34740178 -13.423337 0 959100 -13.423338 -13.423338 0.0084300433 0.01137079 0.014665466 -0.00074612574 -13.423338 0 959200 -13.423338 -13.423338 -0.00018874815 -0.00025017511 -0.0011204587 0.00080438939 -13.423338 0 959300 -13.423338 -13.423338 -3.7501264e-05 1.0813434e-05 6.9776388e-05 -0.00019309362 -13.423338 0 959374 -13.423338 -13.423338 1.1238814e-06 1.794105e-06 -3.0608593e-06 4.6383985e-06 -13.423338 0 Loop time of 4.74539 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4229007794 -13.4233379504 -13.4233379504 Force two-norm initial, final = 0.0910267 3.30239e-08 Force max component initial, final = 0.089315 1.50979e-08 Final line search alpha, max atom move = 0.5 7.54893e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5696 | 4.5696 | 4.5696 | 0.0 | 96.30 Neigh | 0.033543 | 0.033543 | 0.033543 | 0.0 | 0.71 Comm | 0.037094 | 0.037094 | 0.037094 | 0.0 | 0.78 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.02 Other | | 0.1042 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 Neighbor list builds = 36 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 : 959374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959374 -13.429413 -13.429413 -10.195843 1.5453514 -0.051803697 -32.081075 -13.429413 0 959400 -13.429957 -13.429957 -1.4670129 -2.1705868 -1.4703936 -0.76005827 -13.429957 0 959500 -13.430023 -13.430023 -0.14719119 -0.016510354 -0.38840489 -0.036658323 -13.430023 0 959600 -13.430024 -13.430024 0.017082314 -0.0029958947 0.089827958 -0.035585121 -13.430024 0 959700 -13.430024 -13.430024 -0.063292719 -0.032755602 0.07370507 -0.23082762 -13.430024 0 959800 -13.430024 -13.430024 -0.00013082612 0.0018134192 0.00014279425 -0.0023486919 -13.430024 0 959900 -13.430024 -13.430024 0.00052191565 0.0017502049 -9.0185559e-05 -9.4272385e-05 -13.430024 0 960000 -13.430024 -13.430024 0.0016021409 0.0023139058 0.00036267932 0.0021298377 -13.430024 0 960100 -13.430024 -13.430024 -2.2983416e-05 -2.0540034e-05 -3.2887598e-05 -1.5522617e-05 -13.430024 0 960200 -13.430024 -13.430024 3.1454491e-06 3.4175514e-06 3.4652193e-06 2.5535767e-06 -13.430024 0 960300 -13.430024 -13.430024 -1.4337754e-08 -2.2375483e-08 -2.089431e-08 2.5652959e-10 -13.430024 0 960359 -13.430024 -13.430024 6.2733811e-10 7.8964563e-10 4.1969168e-10 6.7267701e-10 -13.430024 0 Loop time of 6.42076 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4294129763 -13.430024451 -13.430024451 Force two-norm initial, final = 0.106352 3.97958e-12 Force max component initial, final = 0.104382 2.56795e-12 Final line search alpha, max atom move = 1 2.56795e-12 Iterations, force evaluations = 985 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1994 | 6.1994 | 6.1994 | 0.0 | 96.55 Neigh | 0.028578 | 0.028578 | 0.028578 | 0.0 | 0.45 Comm | 0.049712 | 0.049712 | 0.049712 | 0.0 | 0.77 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.02 Other | | 0.1418 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960359 -13.437103 -13.437103 -11.748452 1.2187642 0.058037492 -36.522159 -13.437103 0 960400 -13.437845 -13.437845 -0.59724327 -1.927371 -0.81706351 0.95270466 -13.437845 0 960500 -13.437911 -13.437911 0.1245496 0.19182553 -0.19183468 0.37365794 -13.437911 0 960600 -13.437913 -13.437913 -0.041050787 0.070026963 -0.22464798 0.031468654 -13.437913 0 960700 -13.437914 -13.437914 -0.026710022 0.062934259 -0.12285036 -0.020213958 -13.437914 0 960800 -13.437914 -13.437914 0.011925967 0.036457317 0.089876257 -0.090555674 -13.437914 0 960900 -13.437915 -13.437915 0.010442855 -0.024923841 0.029295968 0.026956438 -13.437915 0 961000 -13.437915 -13.437915 0.0071101061 0.011212932 -0.017476916 0.027594302 -13.437915 0 961100 -13.437915 -13.437915 0.0059383857 0.0062401593 0.009592385 0.0019826127 -13.437915 0 961200 -13.437915 -13.437915 0.00050702628 0.0011845298 0.00090941597 -0.00057286694 -13.437915 0 961300 -13.437915 -13.437915 7.9187068e-05 0.00029030046 0.00010710114 -0.0001598404 -13.437915 0 961400 -13.437915 -13.437915 4.7546715e-06 1.329416e-05 2.2672224e-05 -2.170237e-05 -13.437915 0 961416 -13.437915 -13.437915 9.6364432e-09 4.0116495e-08 -2.7500117e-08 1.6292951e-08 -13.437915 0 Loop time of 6.83446 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4371028975 -13.4379146031 -13.4379146031 Force two-norm initial, final = 0.120997 3.18668e-08 Force max component initial, final = 0.118777 6.44575e-09 Final line search alpha, max atom move = 0.5 3.22287e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5724 | 6.5724 | 6.5724 | 0.0 | 96.17 Neigh | 0.056129 | 0.056129 | 0.056129 | 0.0 | 0.82 Comm | 0.054702 | 0.054702 | 0.054702 | 0.0 | 0.80 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.02 Other | | 0.1498 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 961416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961416 -13.44599 -13.44599 -13.236568 0.60126653 0.26436912 -40.57534 -13.44599 0 961500 -13.446996 -13.446996 0.14230283 0.17934143 0.14929968 0.098267371 -13.446996 0 961600 -13.447016 -13.447016 -0.25230522 -0.64848989 0.019784124 -0.12820991 -13.447016 0 961700 -13.447017 -13.447017 -0.04008624 -0.016426773 -0.040308074 -0.063523874 -13.447017 0 961800 -13.447017 -13.447017 -0.0019493776 -0.0091240873 0.0018130474 0.0014629072 -13.447017 0 961900 -13.447017 -13.447017 -0.0079969702 -0.013267172 0.00092645305 -0.011650192 -13.447017 0 962000 -13.447017 -13.447017 0.010586122 0.021466122 0.0035466974 0.0067455449 -13.447017 0 962100 -13.447017 -13.447017 -0.00013002395 -0.0015662964 -0.00096001511 0.0021362397 -13.447017 0 962172 -13.447017 -13.447017 -0.00028029054 -8.7047815e-05 -0.0006032804 -0.00015054339 -13.447017 0 Loop time of 4.96875 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4459901444 -13.4470173045 -13.4470173045 Force two-norm initial, final = 0.134363 2.12318e-06 Force max component initial, final = 0.13189 1.95994e-06 Final line search alpha, max atom move = 1 1.95994e-06 Iterations, force evaluations = 756 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7756 | 4.7756 | 4.7756 | 0.0 | 96.11 Neigh | 0.044287 | 0.044287 | 0.044287 | 0.0 | 0.89 Comm | 0.039617 | 0.039617 | 0.039617 | 0.0 | 0.80 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.02 Other | | 0.1082 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 962172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962172 -13.456026 -13.456026 -14.667738 -0.41375306 0.52869667 -44.118156 -13.456026 0 962200 -13.457071 -13.457071 -5.5572436 -0.60638429 -12.793972 -3.2713746 -13.457071 0 962300 -13.457256 -13.457256 -2.2565586 -1.3223287 -3.0401312 -2.4072159 -13.457256 0 962400 -13.457263 -13.457263 0.024369048 0.038172077 -0.0056615751 0.040596643 -13.457263 0 962500 -13.457263 -13.457263 0.0065156101 0.013682374 0.0036974497 0.0021670069 -13.457263 0 962600 -13.457263 -13.457263 0.0049180848 0.0016729968 0.0061129203 0.0069683373 -13.457263 0 962700 -13.457263 -13.457263 -3.3186933e-05 8.0039833e-05 0.00015862655 -0.00033822718 -13.457263 0 962800 -13.457263 -13.457263 -4.7116945e-06 -6.657447e-07 -1.5840186e-05 2.3708474e-06 -13.457263 0 962804 -13.457263 -13.457263 -4.9490089e-07 -1.2830373e-06 -8.177498e-07 6.1608443e-07 -13.457263 0 Loop time of 4.0806 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4560255617 -13.4572626892 -13.4572626892 Force two-norm initial, final = 0.146067 6.70161e-09 Force max component initial, final = 0.143322 4.16504e-09 Final line search alpha, max atom move = 0.5 2.08252e-09 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9075 | 3.9075 | 3.9075 | 0.0 | 95.76 Neigh | 0.050074 | 0.050074 | 0.050074 | 0.0 | 1.23 Comm | 0.033349 | 0.033349 | 0.033349 | 0.0 | 0.82 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.02 Other | | 0.08885 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 962804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962804 -13.467012 -13.467012 -15.676638 -2.004531 1.0988311 -46.124216 -13.467012 0 962900 -13.468393 -13.468393 -0.51755681 -0.95059669 -0.12300262 -0.47907111 -13.468393 0 963000 -13.468403 -13.468403 0.0079570472 0.012689927 -0.018278898 0.029460113 -13.468403 0 963100 -13.468403 -13.468403 -0.00026007987 0.00020521909 -0.00067516847 -0.00031029022 -13.468403 0 963163 -13.468403 -13.468403 -4.9675178e-06 -5.5048191e-05 -2.3610207e-05 6.3755844e-05 -13.468403 0 Loop time of 2.35169 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4670120711 -13.4684029978 -13.4684029978 Force two-norm initial, final = 0.152888 7.57997e-07 Force max component initial, final = 0.149746 2.07002e-07 Final line search alpha, max atom move = 0.5 1.03501e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2349 | 2.2349 | 2.2349 | 0.0 | 95.03 Neigh | 0.046245 | 0.046245 | 0.046245 | 0.0 | 1.97 Comm | 0.019831 | 0.019831 | 0.019831 | 0.0 | 0.84 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.02 Other | | 0.05025 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 50 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 : 963163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963163 -13.478491 -13.478491 -15.85599 -3.6962139 2.1921298 -46.063886 -13.478491 0 963200 -13.47981 -13.47981 -0.75965289 -0.60008595 1.8634451 -3.5423178 -13.47981 0 963300 -13.479911 -13.479911 0.066218461 -0.020435597 0.05466597 0.16442501 -13.479911 0 963400 -13.479911 -13.479911 0.061488822 0.069421057 0.037314569 0.077730839 -13.479911 0 963500 -13.479911 -13.479911 0.052067176 0.01032247 -0.058453507 0.20433256 -13.479911 0 963600 -13.479912 -13.479912 0.0022795223 0.00181056 0.0019693326 0.0030586745 -13.479912 0 963678 -13.479912 -13.479912 2.5348463e-05 7.3981526e-05 1.6077211e-05 -1.401335e-05 -13.479912 0 Loop time of 3.43414 on 1 procs for 515 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4784912486 -13.4799118528 -13.4799118528 Force two-norm initial, final = 0.153162 2.73932e-07 Force max component initial, final = 0.149454 2.39856e-07 Final line search alpha, max atom move = 1 2.39856e-07 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2964 | 3.2964 | 3.2964 | 0.0 | 95.99 Neigh | 0.035473 | 0.035473 | 0.035473 | 0.0 | 1.03 Comm | 0.027096 | 0.027096 | 0.027096 | 0.0 | 0.79 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.01 Other | | 0.07451 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 963678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963678 -13.48964 -13.48964 -15.100387 -5.9894884 3.6558619 -42.967533 -13.48964 0 963700 -13.490729 -13.490729 -9.7151854 -14.295079 -16.530503 1.6800254 -13.490729 0 963800 -13.490891 -13.490891 -0.047078619 -0.20224782 0.29829783 -0.23728587 -13.490891 0 963900 -13.490896 -13.490896 0.0055854975 -0.026668026 0.079186577 -0.035762058 -13.490896 0 964000 -13.490897 -13.490897 0.0007805034 -0.0028041849 -0.00080872451 0.0059544197 -13.490897 0 964100 -13.490897 -13.490897 0.00047636752 -0.001779988 0.00091909705 0.0022899935 -13.490897 0 964200 -13.490897 -13.490897 -0.00059487417 -0.00089042457 0.00022466137 -0.0011188593 -13.490897 0 964300 -13.490897 -13.490897 2.4514262e-05 1.0290535e-05 3.1620127e-05 3.1632125e-05 -13.490897 0 964389 -13.490897 -13.490897 1.3901079e-08 7.1248241e-06 -1.528547e-06 -5.5545739e-06 -13.490897 0 Loop time of 4.72033 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4896398424 -13.4908966177 -13.4908966177 Force two-norm initial, final = 0.1441 4.1324e-08 Force max component initial, final = 0.139321 2.30873e-08 Final line search alpha, max atom move = 0.5 1.15437e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5301 | 4.5301 | 4.5301 | 0.0 | 95.97 Neigh | 0.049851 | 0.049851 | 0.049851 | 0.0 | 1.06 Comm | 0.037463 | 0.037463 | 0.037463 | 0.0 | 0.79 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.02 Other | | 0.102 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 964389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964389 -13.499252 -13.499252 -13.013207 -8.4483937 5.5030738 -36.0943 -13.499252 0 964400 -13.499934 -13.499934 -9.6814668 -6.9409137 -26.919019 4.8155322 -13.499934 0 964500 -13.500115 -13.500115 0.27220602 1.8766335 -0.886467 -0.17354844 -13.500115 0 964600 -13.500131 -13.500131 0.44548373 0.420578 0.45148614 0.46438705 -13.500131 0 964700 -13.500132 -13.500132 -0.095314437 -0.033720989 -0.025526056 -0.22669627 -13.500132 0 964800 -13.500133 -13.500133 0.0047948004 0.0018701252 0.053268633 -0.040754357 -13.500133 0 964900 -13.500133 -13.500133 0.036088259 0.0045051248 0.038531917 0.065227735 -13.500133 0 965000 -13.500133 -13.500133 -0.0036656549 -0.0029489209 -0.014223014 0.0061749706 -13.500133 0 965100 -13.500133 -13.500133 -0.021950372 -0.019509546 0.0091575114 -0.055499081 -13.500133 0 965200 -13.500133 -13.500133 0.016247133 0.019115943 0.016611426 0.013014031 -13.500133 0 965300 -13.500133 -13.500133 -0.00014733015 -0.00041809572 -0.00032630487 0.00030241013 -13.500133 0 965318 -13.500133 -13.500133 2.8946484e-05 -4.1222426e-05 5.2447865e-05 7.5614013e-05 -13.500133 0 Loop time of 6.13717 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4992523058 -13.5001329513 -13.5001329513 Force two-norm initial, final = 0.123899 3.65918e-07 Force max component initial, final = 0.116969 2.45069e-07 Final line search alpha, max atom move = 1 2.45069e-07 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8887 | 5.8887 | 5.8887 | 0.0 | 95.95 Neigh | 0.064375 | 0.064375 | 0.064375 | 0.0 | 1.05 Comm | 0.049108 | 0.049108 | 0.049108 | 0.0 | 0.80 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.02 Other | | 0.1337 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 965318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965318 -13.505964 -13.505964 -9.4202165 -10.762066 7.7953669 -25.29395 -13.505964 0 965400 -13.50637 -13.50637 0.18658556 0.18804882 -0.10947 0.48117785 -13.50637 0 965500 -13.506374 -13.506374 0.062383483 0.16136156 0.12269567 -0.096906784 -13.506374 0 965600 -13.506375 -13.506375 0.064763249 0.13709101 -0.079003864 0.1362026 -13.506375 0 965700 -13.506377 -13.506377 -0.07476085 0.10432612 -0.37543019 0.046821516 -13.506377 0 965800 -13.506377 -13.506377 -0.0087430626 -0.024130151 0.00075120624 -0.0028502428 -13.506377 0 965900 -13.506377 -13.506377 -0.0074371719 -0.0043840319 -0.010608848 -0.0073186357 -13.506377 0 966000 -13.506377 -13.506377 -0.0046576781 -0.007892114 0.0016123736 -0.007693294 -13.506377 0 966055 -13.506377 -13.506377 -5.8471887e-06 -7.1368118e-05 5.3403138e-05 4.2341379e-07 -13.506377 0 Loop time of 4.80579 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.5059639284 -13.5063768047 -13.5063768047 Force two-norm initial, final = 0.0940897 4.33546e-07 Force max component initial, final = 0.0819319 2.31133e-07 Final line search alpha, max atom move = 0.5 1.15567e-07 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6277 | 4.6277 | 4.6277 | 0.0 | 96.29 Neigh | 0.034603 | 0.034603 | 0.034603 | 0.0 | 0.72 Comm | 0.037663 | 0.037663 | 0.037663 | 0.0 | 0.78 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.02 Other | | 0.1048 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 36 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 : 966055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966055 -13.508877 -13.508877 -4.0677928 -12.25761 10.468654 -10.414422 -13.508877 0 966100 -13.508953 -13.508953 -0.072982883 -0.19595872 -0.18832184 0.16533191 -13.508953 0 966200 -13.508955 -13.508955 0.26778549 0.27170349 0.24528389 0.2863691 -13.508955 0 966300 -13.508955 -13.508955 0.046965214 0.076702307 0.020102062 0.044091275 -13.508955 0 966400 -13.508955 -13.508955 0.033510511 0.035252005 0.037646333 0.027633195 -13.508955 0 966500 -13.508955 -13.508955 -0.00094637161 0.0050804388 0.0042199166 -0.01213947 -13.508955 0 966600 -13.508955 -13.508955 -0.00027931354 -0.0020166256 0.0003777458 0.00080093914 -13.508955 0 966700 -13.508955 -13.508955 -0.0062016858 -0.0092628163 -0.0057511748 -0.0035910665 -13.508955 0 966767 -13.508955 -13.508955 -3.3586472e-05 -8.8425937e-05 -0.00028063443 0.00026830095 -13.508955 0 Loop time of 4.59613 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.5088772237 -13.508955471 -13.508955471 Force two-norm initial, final = 0.0625562 1.54959e-06 Force max component initial, final = 0.0396924 9.08383e-07 Final line search alpha, max atom move = 0.5 4.54191e-07 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4506 | 4.4506 | 4.4506 | 0.0 | 96.83 Neigh | 0.01025 | 0.01025 | 0.01025 | 0.0 | 0.22 Comm | 0.034404 | 0.034404 | 0.034404 | 0.0 | 0.75 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.02 Other | | 0.09986 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 11 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 : 966767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966767 -13.508098 -13.508098 1.3004372 -11.657996 12.107634 3.451674 -13.508098 0 966800 -13.508115 -13.508115 -0.0072337531 -0.27651209 0.25176388 0.0030469514 -13.508115 0 966900 -13.508115 -13.508115 0.049825343 -0.014480473 0.1116766 0.052279901 -13.508115 0 967000 -13.508116 -13.508116 0.025151273 -0.0024394406 0.016914828 0.060978431 -13.508116 0 967100 -13.508116 -13.508116 0.0099211709 0.017720529 -0.0092563657 0.021299349 -13.508116 0 967200 -13.508116 -13.508116 -0.0025726443 -0.0021884905 -0.0019142191 -0.0036152232 -13.508116 0 967300 -13.508116 -13.508116 1.0519758e-05 -2.1575697e-05 -5.2199849e-06 5.8354956e-05 -13.508116 0 967400 -13.508116 -13.508116 1.0231397e-06 1.1185881e-06 1.3048794e-06 6.4595169e-07 -13.508116 0 967476 -13.508116 -13.508116 -3.1008749e-10 -1.6262011e-09 -2.4838266e-09 3.1797652e-09 -13.508116 0 Loop time of 4.66234 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5080977061 -13.5081155096 -13.5081155096 Force two-norm initial, final = 0.0556089 5.43057e-11 Force max component initial, final = 0.0392019 1.02953e-11 Final line search alpha, max atom move = 0.5 5.14763e-12 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5232 | 4.5232 | 4.5232 | 0.0 | 97.02 Neigh | 0.0020239 | 0.0020239 | 0.0020239 | 0.0 | 0.04 Comm | 0.03438 | 0.03438 | 0.03438 | 0.0 | 0.74 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.02 Other | | 0.1018 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 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 : 967476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967476 -13.504777 -13.504777 5.5491923 -9.9923334 12.707659 13.932251 -13.504777 0 967500 -13.504883 -13.504883 -0.076266961 -0.15680819 -0.26831162 0.19631892 -13.504883 0 967600 -13.504897 -13.504897 0.022211728 0.029863395 0.011676536 0.025095252 -13.504897 0 967700 -13.504897 -13.504897 0.0032137846 0.0058645199 -0.0099912835 0.013768118 -13.504897 0 967800 -13.504897 -13.504897 0.00048854251 -0.0010823312 0.0018609427 0.00068701604 -13.504897 0 967900 -13.504897 -13.504897 0.00082320957 0.0016435079 -0.00020945013 0.001035571 -13.504897 0 968000 -13.504897 -13.504897 -4.6146614e-06 -2.1207222e-05 1.0626555e-05 -3.2633166e-06 -13.504897 0 968100 -13.504897 -13.504897 -3.5902181e-07 3.7206931e-06 -2.7544026e-06 -2.043356e-06 -13.504897 0 968187 -13.504897 -13.504897 2.8304953e-09 -1.1300028e-09 4.7341315e-08 -3.7719826e-08 -13.504897 0 Loop time of 4.70716 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.5047765472 -13.50489671 -13.50489671 Force two-norm initial, final = 0.0697506 4.80273e-10 Force max component initial, final = 0.0451114 1.53279e-10 Final line search alpha, max atom move = 0.5 7.66393e-11 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5486 | 4.5486 | 4.5486 | 0.0 | 96.63 Neigh | 0.019088 | 0.019088 | 0.019088 | 0.0 | 0.41 Comm | 0.035659 | 0.035659 | 0.035659 | 0.0 | 0.76 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.02 Other | | 0.1029 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 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 : 968187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968187 -13.500311 -13.500311 7.6985582 -8.7248171 12.140497 19.679994 -13.500311 0 968200 -13.500484 -13.500484 -0.87677096 -0.18616051 -2.2209554 -0.22319698 -13.500484 0 968300 -13.500527 -13.500527 -0.15721688 -0.10883263 -0.0024692232 -0.36034879 -13.500527 0 968400 -13.500528 -13.500528 0.36707349 0.36904817 0.31106283 0.42110947 -13.500528 0 968500 -13.500528 -13.500528 0.03709511 0.099911616 0.028261396 -0.016887683 -13.500528 0 968600 -13.500529 -13.500529 0.0083879283 0.0088297464 0.012870393 0.0034636457 -13.500529 0 968700 -13.500529 -13.500529 -0.0030684443 0.0030795439 -0.0075724308 -0.0047124461 -13.500529 0 968800 -13.500529 -13.500529 -0.0017962508 -0.00019275667 -0.0058674646 0.0006714688 -13.500529 0 968900 -13.500529 -13.500529 -0.00053932674 -0.0005589749 -0.00063754832 -0.000421457 -13.500529 0 969000 -13.500529 -13.500529 -2.4896364e-06 -1.8441599e-06 2.3421702e-06 -7.9669195e-06 -13.500529 0 969100 -13.500529 -13.500529 1.7928043e-08 5.3897193e-08 1.0302696e-08 -1.041576e-08 -13.500529 0 969200 -13.500529 -13.500529 -4.5660848e-11 -3.7792374e-10 -1.1045943e-10 3.5140063e-10 -13.500529 0 969259 -13.500529 -13.500529 -4.492448e-11 -3.7523474e-11 -1.6826984e-11 -8.0422981e-11 -13.500529 0 Loop time of 6.95444 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.500311174 -13.5005285191 -13.5005285191 Force two-norm initial, final = 0.0811044 3.36934e-13 Force max component initial, final = 0.0637322 2.6043e-13 Final line search alpha, max atom move = 1 2.6043e-13 Iterations, force evaluations = 1072 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7337 | 6.7337 | 6.7337 | 0.0 | 96.83 Neigh | 0.016754 | 0.016754 | 0.016754 | 0.0 | 0.24 Comm | 0.051453 | 0.051453 | 0.051453 | 0.0 | 0.74 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.02 Other | | 0.1512 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 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 : 969259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969259 -13.495733 -13.495733 7.6281983 -7.2680391 10.325036 19.827597 -13.495733 0 969300 -13.495951 -13.495951 0.091622678 0.1873379 0.20841195 -0.12088182 -13.495951 0 969400 -13.495962 -13.495962 0.055009433 0.13990145 0.22559888 -0.20047204 -13.495962 0 969500 -13.495962 -13.495962 0.012477113 -0.024359016 -0.0072067834 0.068997137 -13.495962 0 969600 -13.495962 -13.495962 0.00025039138 0.028434027 0.018848349 -0.046531202 -13.495962 0 969700 -13.495962 -13.495962 -0.0052080268 -0.0057736611 0.0023054721 -0.012155892 -13.495962 0 969800 -13.495962 -13.495962 -0.0048525528 -0.0019139252 -0.001737548 -0.010906185 -13.495962 0 969900 -13.495962 -13.495962 5.6481325e-05 -4.7161343e-05 0.0002957997 -7.9194377e-05 -13.495962 0 969908 -13.495962 -13.495962 0.00013132837 -4.8824353e-05 0.00021624459 0.00022656486 -13.495962 0 Loop time of 4.16746 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 = -13.4957330208 -13.4959622927 -13.4959622927 Force two-norm initial, final = 0.0773627 1.2164e-06 Force max component initial, final = 0.0642246 7.33842e-07 Final line search alpha, max atom move = 1 7.33842e-07 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0309 | 4.0309 | 4.0309 | 0.0 | 96.72 Neigh | 0.013933 | 0.013933 | 0.013933 | 0.0 | 0.33 Comm | 0.031377 | 0.031377 | 0.031377 | 0.0 | 0.75 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.02 Other | | 0.0904 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 969908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969908 -13.491663 -13.491663 6.7381965 -5.616253 8.0585277 17.772315 -13.491663 0 970000 -13.491846 -13.491846 -0.40117634 -0.086148812 -0.051721183 -1.065659 -13.491846 0 970100 -13.491847 -13.491847 -0.039900581 -0.093910769 -0.054177773 0.028386801 -13.491847 0 970200 -13.491847 -13.491847 -0.020519051 0.025153215 -0.03467748 -0.052032889 -13.491847 0 970300 -13.491847 -13.491847 0.01017429 -0.0072955748 0.025001618 0.012816827 -13.491847 0 970400 -13.491847 -13.491847 -0.0048681621 -0.0096310542 0.0017667296 -0.0067401616 -13.491847 0 970500 -13.491847 -13.491847 0.0015592507 -0.00053628552 0.0026933534 0.0025206841 -13.491847 0 970600 -13.491847 -13.491847 -7.7901316e-05 6.1610065e-05 3.3168073e-06 -0.00029863082 -13.491847 0 970614 -13.491847 -13.491847 9.0024058e-09 1.1606808e-07 4.6581601e-08 -1.3564246e-07 -13.491847 0 Loop time of 4.57002 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4916628964 -13.4918472792 -13.4918472792 Force two-norm initial, final = 0.0669272 4.93244e-08 Force max component initial, final = 0.0575802 1.14616e-08 Final line search alpha, max atom move = 0.5 5.73079e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4246 | 4.4246 | 4.4246 | 0.0 | 96.82 Neigh | 0.012037 | 0.012037 | 0.012037 | 0.0 | 0.26 Comm | 0.033939 | 0.033939 | 0.033939 | 0.0 | 0.74 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.02 Other | | 0.0985 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 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 : 970614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970614 -13.488456 -13.488456 5.4973258 -3.7220384 5.9834117 14.230604 -13.488456 0 970700 -13.488572 -13.488572 0.1028153 0.010438407 0.21030943 0.087698077 -13.488572 0 970800 -13.488573 -13.488573 0.041373535 0.076236656 -0.0068987648 0.054782715 -13.488573 0 970900 -13.488573 -13.488573 0.057595655 -0.0053226461 0.15102433 0.027085282 -13.488573 0 971000 -13.488574 -13.488574 -0.061493508 -0.20525814 -0.011020844 0.031798457 -13.488574 0 971100 -13.488574 -13.488574 0.026917127 0.03314003 0.01171057 0.035900781 -13.488574 0 971200 -13.488574 -13.488574 0.0013249305 0.0087963919 0.0061859302 -0.011007531 -13.488574 0 971300 -13.488574 -13.488574 -0.0062273751 -0.0060666218 -0.0051504732 -0.0074650302 -13.488574 0 971400 -13.488574 -13.488574 0.00042261698 0.001278642 0.00016940897 -0.0001802 -13.488574 0 971500 -13.488574 -13.488574 -0.00042985008 -0.00068140357 -0.00023707055 -0.00037107611 -13.488574 0 971600 -13.488574 -13.488574 2.0709392e-05 3.0339614e-05 1.3624043e-05 1.8164519e-05 -13.488574 0 971671 -13.488574 -13.488574 -1.1078249e-08 -1.1104308e-08 -8.3107811e-09 -1.3819659e-08 -13.488574 0 Loop time of 6.82408 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4884562731 -13.4885736843 -13.4885736843 Force two-norm initial, final = 0.0523722 1.6354e-09 Force max component initial, final = 0.0461149 3.26391e-10 Final line search alpha, max atom move = 0.5 1.63195e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6133 | 6.6133 | 6.6133 | 0.0 | 96.91 Neigh | 0.0078404 | 0.0078404 | 0.0078404 | 0.0 | 0.11 Comm | 0.051589 | 0.051589 | 0.051589 | 0.0 | 0.76 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.02 Other | | 0.15 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 971671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971671 -13.486307 -13.486307 3.613157 -2.5516995 3.8393493 9.5518211 -13.486307 0 971700 -13.486355 -13.486355 -0.24888974 -0.64414795 -0.42490379 0.32238253 -13.486355 0 971800 -13.486359 -13.486359 0.077680234 0.37432855 0.17380511 -0.31509297 -13.486359 0 971900 -13.48636 -13.48636 -0.0072523194 0.0074234655 0.1452063 -0.17438672 -13.48636 0 972000 -13.48636 -13.48636 0.041674975 0.15109539 0.028330239 -0.054400708 -13.48636 0 972100 -13.486361 -13.486361 0.0046785526 -0.019894184 -0.016986076 0.050915918 -13.486361 0 972200 -13.486361 -13.486361 0.011127307 0.0059150924 0.0077527199 0.019714109 -13.486361 0 972300 -13.486361 -13.486361 0.0075634142 0.011412541 0.010259315 0.0010183873 -13.486361 0 972400 -13.486361 -13.486361 -0.0039962651 -0.0072321061 -0.0040396193 -0.00071707008 -13.486361 0 972500 -13.486361 -13.486361 -0.0012605656 -0.0025975608 -0.0016358611 0.00045172501 -13.486361 0 972600 -13.486361 -13.486361 -0.0007278414 -0.0021055096 -0.0020852663 0.0020072518 -13.486361 0 972700 -13.486361 -13.486361 3.0285114e-05 -6.0418055e-05 -0.00024675739 0.00039803079 -13.486361 0 972728 -13.486361 -13.486361 5.9613578e-08 -7.0625085e-08 3.3331917e-07 -8.3853349e-08 -13.486361 0 Loop time of 6.87568 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4863070738 -13.4863607162 -13.4863607162 Force two-norm initial, final = 0.0349925 2.59801e-07 Force max component initial, final = 0.0309584 4.47148e-08 Final line search alpha, max atom move = 0.5 2.23574e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6612 | 6.6612 | 6.6612 | 0.0 | 96.88 Neigh | 0.0095112 | 0.0095112 | 0.0095112 | 0.0 | 0.14 Comm | 0.051632 | 0.051632 | 0.051632 | 0.0 | 0.75 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.02 Other | | 0.1519 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 972728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972728 -13.485297 -13.485297 1.644317 -1.3654872 1.7771397 4.5212985 -13.485297 0 972800 -13.485309 -13.485309 -0.09099121 -0.11986011 -0.0045930001 -0.14852052 -13.485309 0 972900 -13.48531 -13.48531 -0.022665513 -0.028189266 6.4341399e-05 -0.039871615 -13.48531 0 973000 -13.48531 -13.48531 0.0093853377 0.014506396 0.011223696 0.0024259212 -13.48531 0 973100 -13.48531 -13.48531 0.0029380063 -0.00021188533 0.0099322386 -0.00090633431 -13.48531 0 973200 -13.48531 -13.48531 -0.0054040341 -0.0091538752 -0.006872815 -0.00018541225 -13.48531 0 973300 -13.48531 -13.48531 0.0017934984 0.002783102 0.0011620193 0.001435374 -13.48531 0 973400 -13.48531 -13.48531 -0.00098726359 -0.00072033847 -0.0017392738 -0.00050217844 -13.48531 0 973500 -13.48531 -13.48531 0.0014825671 -0.0013301548 0.0021424717 0.0036353843 -13.48531 0 973600 -13.48531 -13.48531 0.00098325711 0.00032175086 0.0015944239 0.0010335966 -13.48531 0 973700 -13.48531 -13.48531 0.00015535381 0.00019940475 0.00016841283 9.8243852e-05 -13.48531 0 973800 -13.48531 -13.48531 4.2072304e-07 -1.4427206e-06 5.3318148e-06 -2.626925e-06 -13.48531 0 Loop time of 6.87901 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4852974455 -13.4853096614 -13.4853096614 Force two-norm initial, final = 0.0166482 7.90035e-08 Force max component initial, final = 0.0146556 1.72837e-08 Final line search alpha, max atom move = 0.5 8.64183e-09 Iterations, force evaluations = 1072 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6701 | 6.6701 | 6.6701 | 0.0 | 96.96 Neigh | 0.004735 | 0.004735 | 0.004735 | 0.0 | 0.07 Comm | 0.051152 | 0.051152 | 0.051152 | 0.0 | 0.74 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.02 Other | | 0.1517 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 973800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973800 -13.485459 -13.485459 -0.28732126 0.022028427 -0.25202964 -0.63196255 -13.485459 0 973900 -13.485459 -13.485459 -0.00043344851 -0.00030960154 -0.0005983329 -0.00039241108 -13.485459 0 974000 -13.485459 -13.485459 -4.322731e-06 -5.9087747e-06 3.7347249e-07 -7.4328907e-06 -13.485459 0 974100 -13.485459 -13.485459 -3.6406396e-08 -2.4262972e-07 4.5613218e-07 -3.2272165e-07 -13.485459 0 974154 -13.485459 -13.485459 2.822749e-10 -8.2348066e-10 2.7469935e-10 1.395606e-09 -13.485459 0 Loop time of 2.32119 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.485458999 -13.4854592073 -13.4854592073 Force two-norm initial, final = 0.00224002 6.78555e-12 Force max component initial, final = 0.00204859 4.52405e-12 Final line search alpha, max atom move = 0.5 2.26202e-12 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2525 | 2.2525 | 2.2525 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017238 | 0.017238 | 0.017238 | 0.0 | 0.74 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.02 Other | | 0.05103 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974154 -13.486795 -13.486795 -2.1014534 1.5010936 -2.1990305 -5.6064234 -13.486795 0 974200 -13.486813 -13.486813 0.093073741 0.043448357 0.14678086 0.088992009 -13.486813 0 974300 -13.486814 -13.486814 0.024990465 0.044686724 0.02054328 0.0097413919 -13.486814 0 974400 -13.486814 -13.486814 0.0014918637 0.0018077184 0.0046007804 -0.0019329076 -13.486814 0 974500 -13.486814 -13.486814 -0.0018466049 0.00027944927 -0.0026964778 -0.0031227861 -13.486814 0 974509 -13.486814 -13.486814 3.7805091e-06 8.4286516e-07 5.7835117e-06 4.7151506e-06 -13.486814 0 Loop time of 2.26981 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4867952404 -13.4868140976 -13.4868140976 Force two-norm initial, final = 0.0204681 8.52999e-07 Force max component initial, final = 0.0181738 1.68148e-07 Final line search alpha, max atom move = 0.5 8.40741e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1948 | 2.1948 | 2.1948 | 0.0 | 96.69 Neigh | 0.0077329 | 0.0077329 | 0.0077329 | 0.0 | 0.34 Comm | 0.017102 | 0.017102 | 0.017102 | 0.0 | 0.75 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.02 Other | | 0.04972 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 974509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974509 -13.489255 -13.489255 -3.777822 2.8882675 -4.074669 -10.147064 -13.489255 0 974600 -13.489318 -13.489318 0.084814092 0.13780049 0.14875047 -0.032108688 -13.489318 0 974700 -13.489319 -13.489319 -0.015200541 -0.060663325 -0.016553432 0.031615135 -13.489319 0 974800 -13.489319 -13.489319 0.00019008271 0.016386154 0.043736006 -0.059551912 -13.489319 0 974900 -13.489319 -13.489319 -0.0033561242 -0.015088299 0.026185994 -0.021166068 -13.489319 0 975000 -13.489319 -13.489319 -0.0010589113 -0.0035353877 -0.0026700614 0.003028715 -13.489319 0 975100 -13.489319 -13.489319 -0.00011244905 -6.5878612e-05 -4.850069e-05 -0.00022296785 -13.489319 0 975200 -13.489319 -13.489319 5.265769e-05 6.829824e-05 5.7629999e-05 3.2044831e-05 -13.489319 0 975230 -13.489319 -13.489319 1.1950233e-07 7.6180721e-06 1.633441e-06 -8.8930061e-06 -13.489319 0 Loop time of 4.65587 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4892548519 -13.4893187482 -13.4893187482 Force two-norm initial, final = 0.037304 6.15077e-08 Force max component initial, final = 0.0328905 2.88263e-08 Final line search alpha, max atom move = 0.5 1.44132e-08 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5103 | 4.5103 | 4.5103 | 0.0 | 96.87 Neigh | 0.0072896 | 0.0072896 | 0.0072896 | 0.0 | 0.16 Comm | 0.034938 | 0.034938 | 0.034938 | 0.0 | 0.75 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.02 Other | | 0.1023 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 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 : 975230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975230 -13.492724 -13.492724 -5.5617258 3.8228213 -6.0571067 -14.450892 -13.492724 0 975300 -13.49285 -13.49285 -0.076531974 -0.078513229 -0.21500189 0.063919196 -13.49285 0 975400 -13.492852 -13.492852 0.066621883 0.085592878 0.02079225 0.09348052 -13.492852 0 975500 -13.492852 -13.492852 0.10184424 0.18809685 0.082811967 0.034623914 -13.492852 0 975600 -13.492852 -13.492852 0.010688473 0.011569842 0.0095989157 0.01089666 -13.492852 0 975700 -13.492852 -13.492852 0.0060428709 -0.0037118845 0.015981023 0.0058594743 -13.492852 0 975800 -13.492852 -13.492852 4.9190687e-05 0.00010996003 -1.2982289e-05 5.0594318e-05 -13.492852 0 975900 -13.492852 -13.492852 9.6284604e-06 2.0906971e-05 -3.0569734e-06 1.1035384e-05 -13.492852 0 976000 -13.492852 -13.492852 -1.2913593e-06 -1.0543443e-06 -9.4971659e-07 -1.870017e-06 -13.492852 0 976056 -13.492852 -13.492852 -4.8465164e-07 3.7751297e-07 1.2372975e-08 -1.8438409e-06 -13.492852 0 Loop time of 5.22434 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4927240147 -13.4928522375 -13.4928522375 Force two-norm initial, final = 0.0531594 7.34406e-09 Force max component initial, final = 0.046835 5.97603e-09 Final line search alpha, max atom move = 1 5.97603e-09 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0539 | 5.0539 | 5.0539 | 0.0 | 96.74 Neigh | 0.016541 | 0.016541 | 0.016541 | 0.0 | 0.32 Comm | 0.039245 | 0.039245 | 0.039245 | 0.0 | 0.75 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.02 Other | | 0.1136 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 19 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 : 976056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976056 -13.496976 -13.496976 -6.4452988 5.4732861 -7.7692181 -17.039964 -13.496976 0 976100 -13.497154 -13.497154 -0.052899863 -0.10153955 -0.057191832 3.1789878e-05 -13.497154 0 976200 -13.497161 -13.497161 -0.022281291 -0.41248673 0.32455884 0.021084017 -13.497161 0 976300 -13.497162 -13.497162 0.014915364 0.15998926 -0.084300841 -0.030942323 -13.497162 0 976400 -13.497163 -13.497163 0.17255383 0.050109975 0.25203065 0.21552086 -13.497163 0 976500 -13.497163 -13.497163 -0.014137427 0.0097460314 -0.034516391 -0.01764192 -13.497163 0 976600 -13.497163 -13.497163 0.0022033405 -0.0023142711 0.0065157813 0.0024085113 -13.497163 0 976700 -13.497163 -13.497163 -0.00083180319 0.0016572735 -0.002410849 -0.001741834 -13.497163 0 976800 -13.497163 -13.497163 0.001719714 0.002813604 0.0027118171 -0.00036627897 -13.497163 0 976900 -13.497163 -13.497163 0.00017373088 0.0018420253 0.0018004829 -0.0031213156 -13.497163 0 977000 -13.497163 -13.497163 -0.0014470005 0.00027357687 -0.00052552921 -0.0040890491 -13.497163 0 977100 -13.497163 -13.497163 -0.00046165948 -0.00044642968 -0.00039649182 -0.00054205694 -13.497163 0 977200 -13.497163 -13.497163 -1.8467032e-07 2.0442466e-06 3.4561645e-06 -6.0544221e-06 -13.497163 0 977213 -13.497163 -13.497163 -1.3595519e-05 -1.5367151e-05 -1.9467979e-05 -5.9514277e-06 -13.497163 0 Loop time of 7.58808 on 1 procs for 1157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.496976206 -13.4971632579 -13.4971632579 Force two-norm initial, final = 0.064293 8.74726e-08 Force max component initial, final = 0.0552161 6.30748e-08 Final line search alpha, max atom move = 1 6.30748e-08 Iterations, force evaluations = 1157 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3446 | 7.3446 | 7.3446 | 0.0 | 96.79 Neigh | 0.021354 | 0.021354 | 0.021354 | 0.0 | 0.28 Comm | 0.056043 | 0.056043 | 0.056043 | 0.0 | 0.74 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.02 Other | | 0.1645 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 977213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977213 -13.50159 -13.50159 -6.8707421 7.0001085 -9.4555435 -18.156791 -13.50159 0 977300 -13.501802 -13.501802 0.05179271 0.41967985 -0.66667351 0.40237179 -13.501802 0 977400 -13.501806 -13.501806 0.15524187 0.25648442 0.19725596 0.011985244 -13.501806 0 977500 -13.501807 -13.501807 -0.0093462682 -0.10433423 0.13410919 -0.057813765 -13.501807 0 977600 -13.501807 -13.501807 -0.006584531 0.011392212 -0.016098876 -0.015046929 -13.501807 0 977700 -13.501807 -13.501807 0.012614323 0.018251703 0.014538645 0.0050526218 -13.501807 0 977800 -13.501807 -13.501807 0.001326221 -0.0058662651 -0.0013154008 0.011160329 -13.501807 0 977900 -13.501807 -13.501807 -0.0009522915 -0.00056282525 -0.0012572388 -0.0010368105 -13.501807 0 977922 -13.501807 -13.501807 5.7788047e-07 -1.0123993e-05 -7.0353395e-07 1.2561169e-05 -13.501807 0 Loop time of 4.55962 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5015901462 -13.5018072298 -13.5018072298 Force two-norm initial, final = 0.0712031 3.53371e-07 Force max component initial, final = 0.0588226 6.40083e-08 Final line search alpha, max atom move = 0.5 3.20042e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4105 | 4.4105 | 4.4105 | 0.0 | 96.73 Neigh | 0.013563 | 0.013563 | 0.013563 | 0.0 | 0.30 Comm | 0.034639 | 0.034639 | 0.034639 | 0.0 | 0.76 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.02 Other | | 0.1001 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 977922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977922 -13.505874 -13.505874 -6.5420152 8.4931206 -10.880678 -17.238488 -13.505874 0 978000 -13.506058 -13.506058 1.2254585 1.2676982 1.4287536 0.97992366 -13.506058 0 978100 -13.506061 -13.506061 -0.026318034 0.0031147264 0.16176051 -0.24382934 -13.506061 0 978200 -13.506061 -13.506061 -0.028996624 -0.090104978 -0.25114045 0.25425556 -13.506061 0 978300 -13.506063 -13.506063 0.0091014859 0.013087337 0.010080493 0.0041366285 -13.506063 0 978400 -13.506063 -13.506063 0.00071972907 -5.774177e-05 0.00076594274 0.0014509862 -13.506063 0 978500 -13.506063 -13.506063 0.0012580932 0.0018419182 -0.0005438391 0.0024762006 -13.506063 0 978600 -13.506063 -13.506063 0.00021975215 4.3627935e-05 0.00029722568 0.00031840283 -13.506063 0 978628 -13.506063 -13.506063 -4.5539416e-08 -4.710755e-08 -3.448157e-07 2.5530501e-07 -13.506063 0 Loop time of 4.64446 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5058744776 -13.5060633104 -13.5060633104 Force two-norm initial, final = 0.0724537 5.62812e-08 Force max component initial, final = 0.0558352 1.37253e-08 Final line search alpha, max atom move = 0.5 6.86263e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4751 | 4.4751 | 4.4751 | 0.0 | 96.35 Neigh | 0.03071 | 0.03071 | 0.03071 | 0.0 | 0.66 Comm | 0.03628 | 0.03628 | 0.03628 | 0.0 | 0.78 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.02 Other | | 0.1015 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 978628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978628 -13.508801 -13.508801 -4.2413994 10.139936 -11.796057 -11.068077 -13.508801 0 978700 -13.508888 -13.508888 -0.00014367158 0.018318837 0.005284638 -0.02403449 -13.508888 0 978800 -13.508889 -13.508889 -0.021252802 -0.027413959 -0.0090913065 -0.02725314 -13.508889 0 978900 -13.508889 -13.508889 0.011426893 0.0094741804 0.024874925 -6.8425282e-05 -13.508889 0 978981 -13.508889 -13.508889 -2.7351829e-05 2.2052414e-05 -8.7209382e-05 -1.6898519e-05 -13.508889 0 Loop time of 2.31039 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.5088006283 -13.5088888819 -13.5088888819 Force two-norm initial, final = 0.0623056 1.40009e-06 Force max component initial, final = 0.0381994 2.82439e-07 Final line search alpha, max atom move = 0.5 1.4122e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2302 | 2.2302 | 2.2302 | 0.0 | 96.53 Neigh | 0.011222 | 0.011222 | 0.011222 | 0.0 | 0.49 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 0.77 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.02 Other | | 0.05067 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48597 ave 48597 max 48597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48597 Ave neighs/atom = 418.94 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 : 978981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978981 -13.509051 -13.509051 -0.24363235 11.723397 -11.801505 -0.65278882 -13.509051 0 979000 -13.509062 -13.509062 0.058473635 0.0036407436 0.2402978 -0.068517637 -13.509062 0 979100 -13.509062 -13.509062 0.00016306214 -2.0793642e-05 0.00019923508 0.00031074499 -13.509062 0 979200 -13.509062 -13.509062 3.759749e-06 2.5817785e-06 -1.9872186e-06 1.0684687e-05 -13.509062 0 979300 -13.509062 -13.509062 1.8250844e-08 6.178762e-08 -1.1509659e-07 1.0806151e-07 -13.509062 0 979336 -13.509062 -13.509062 -3.2864497e-09 -3.5270518e-09 -3.8091584e-09 -2.5231387e-09 -13.509062 0 Loop time of 2.26172 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5090510049 -13.5090617111 -13.5090617111 Force two-norm initial, final = 0.053905 4.16142e-10 Force max component initial, final = 0.0382121 8.96367e-11 Final line search alpha, max atom move = 0.5 4.48184e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1947 | 2.1947 | 2.1947 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016995 | 0.016995 | 0.016995 | 0.0 | 0.75 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.02 Other | | 0.04957 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979336 -13.505536 -13.505536 5.3825644 12.555595 -10.711768 14.303866 -13.505536 0 979400 -13.505664 -13.505664 -0.17934806 0.035080257 -0.30853634 -0.2645881 -13.505664 0 979500 -13.505666 -13.505666 -0.16768004 -0.24679822 -0.083819387 -0.1724225 -13.505666 0 979600 -13.505666 -13.505666 -0.14013436 -0.014772693 -0.25917579 -0.14645459 -13.505666 0 979700 -13.505667 -13.505667 0.072376114 0.096825701 0.19568036 -0.075377715 -13.505667 0 979800 -13.505667 -13.505667 0.0010261434 0.011441315 0.0039508897 -0.012313774 -13.505667 0 979900 -13.505667 -13.505667 -4.1072649e-05 0.0027859736 -0.0038037233 0.00089453174 -13.505667 0 980000 -13.505667 -13.505667 -3.1763657e-05 -0.00027512362 -0.00013590267 0.00031573531 -13.505667 0 980042 -13.505667 -13.505667 -2.5484688e-06 4.7780266e-06 -1.1587835e-05 -8.3559833e-07 -13.505667 0 Loop time of 4.65676 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5055355344 -13.5056674915 -13.5056674915 Force two-norm initial, final = 0.0714261 5.59951e-07 Force max component initial, final = 0.0463142 1.13781e-07 Final line search alpha, max atom move = 0.5 5.68904e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5137 | 4.5137 | 4.5137 | 0.0 | 96.93 Neigh | 0.0057509 | 0.0057509 | 0.0057509 | 0.0 | 0.12 Comm | 0.034668 | 0.034668 | 0.034668 | 0.0 | 0.74 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.02 Other | | 0.1017 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 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 : 980042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980042 -13.498085 -13.498085 11.556046 11.918002 -8.7813724 31.531509 -13.498085 0 980100 -13.498608 -13.498608 0.47396102 0.801265 -0.34721025 0.96782832 -13.498608 0 980200 -13.498639 -13.498639 0.45368687 0.2771025 0.85915066 0.22480744 -13.498639 0 980300 -13.498643 -13.498643 -0.28185922 -0.36458665 -0.042201111 -0.43878989 -13.498643 0 980400 -13.498645 -13.498645 -0.31711981 -0.42542449 -0.23978042 -0.28615452 -13.498645 0 980500 -13.498645 -13.498645 0.0040584201 0.015143683 -0.028460106 0.025491683 -13.498645 0 980600 -13.498645 -13.498645 -0.00029662168 -0.0012940875 0.010492616 -0.010088393 -13.498645 0 980700 -13.498645 -13.498645 -0.0018790795 -0.0071908555 -0.010247848 0.011801465 -13.498645 0 980800 -13.498645 -13.498645 0.0022607124 0.0026192469 0.0027413519 0.0014215384 -13.498645 0 980900 -13.498645 -13.498645 -0.0014269828 -0.00048496173 -2.2363345e-05 -0.0037736232 -13.498645 0 981000 -13.498645 -13.498645 -0.00033003972 -0.00055487136 -0.0011298465 0.00069459873 -13.498645 0 981100 -13.498645 -13.498645 -2.1702071e-06 -2.1604638e-06 -2.1593724e-06 -2.1907852e-06 -13.498645 0 981119 -13.498645 -13.498645 -7.2094079e-07 -1.358382e-06 -1.0066403e-06 2.0219984e-07 -13.498645 0 Loop time of 6.95243 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4980850816 -13.4986452672 -13.4986452672 Force two-norm initial, final = 0.114896 2.13427e-08 Force max component initial, final = 0.102111 6.12447e-09 Final line search alpha, max atom move = 0.5 3.06224e-09 Iterations, force evaluations = 1077 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6981 | 6.6981 | 6.6981 | 0.0 | 96.34 Neigh | 0.04496 | 0.04496 | 0.04496 | 0.0 | 0.65 Comm | 0.054452 | 0.054452 | 0.054452 | 0.0 | 0.78 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.02 Other | | 0.1535 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 981119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981119 -13.487737 -13.487737 16.484583 9.9700309 -6.4384633 45.922182 -13.487737 0 981200 -13.488818 -13.488818 -1.1266749 -0.58559734 1.4138732 -4.2083006 -13.488818 0 981300 -13.48886 -13.48886 0.0067066703 0.010642786 0.096635433 -0.087158208 -13.48886 0 981400 -13.48886 -13.48886 -0.031898577 -0.058397211 -0.0065126183 -0.030785901 -13.48886 0 981500 -13.48886 -13.48886 -0.020919595 -0.0071227401 -0.044339911 -0.011296132 -13.48886 0 981600 -13.48886 -13.48886 -0.002066755 -0.0021043767 -0.0022068237 -0.0018890647 -13.48886 0 981700 -13.48886 -13.48886 -0.0084851629 -0.013736327 -0.0001436968 -0.011575465 -13.48886 0 981800 -13.48886 -13.48886 -0.0024056282 -0.005668111 -0.0010495847 -0.00049918902 -13.48886 0 981900 -13.48886 -13.48886 0.00089632225 0.0003490592 -0.0021771885 0.0045170961 -13.48886 0 982000 -13.48886 -13.48886 0.00082650306 0.00045884141 0.00046845121 0.0015522166 -13.48886 0 982096 -13.48886 -13.48886 0.00087871028 0.00097824962 0.001326363 0.0003315182 -13.48886 0 Loop time of 6.36945 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4877373586 -13.4888604899 -13.4888604899 Force two-norm initial, final = 0.156901 5.50651e-06 Force max component initial, final = 0.148763 4.29924e-06 Final line search alpha, max atom move = 1 4.29924e-06 Iterations, force evaluations = 977 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1388 | 6.1388 | 6.1388 | 0.0 | 96.38 Neigh | 0.042482 | 0.042482 | 0.042482 | 0.0 | 0.67 Comm | 0.049359 | 0.049359 | 0.049359 | 0.0 | 0.77 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.02 Other | | 0.1375 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 982096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982096 -13.476058 -13.476058 19.738472 7.3859307 -4.1621554 55.991642 -13.476058 0 982100 -13.476278 -13.476278 -25.472894 -45.017982 -46.726578 15.325878 -13.476278 0 982200 -13.477591 -13.477591 -0.22324511 1.700009 -4.1723459 1.8026016 -13.477591 0 982300 -13.477613 -13.477613 -0.30320252 0.22989244 -0.26680544 -0.87269457 -13.477613 0 982400 -13.477615 -13.477615 -0.10709342 -0.15937737 0.091998966 -0.25390187 -13.477615 0 982500 -13.477615 -13.477615 0.031069531 0.073887389 0.0031178035 0.0162034 -13.477615 0 982600 -13.477615 -13.477615 0.026160779 -0.019485903 0.030601026 0.067367215 -13.477615 0 982700 -13.477615 -13.477615 0.022020496 -0.02003705 0.048391807 0.03770673 -13.477615 0 982800 -13.477615 -13.477615 0.0021480937 0.026120203 -0.04642264 0.026746718 -13.477615 0 982900 -13.477615 -13.477615 -0.0004343584 -0.0026968094 -0.00082172472 0.002215459 -13.477615 0 983000 -13.477615 -13.477615 -0.00065353256 -0.0021948529 0.0029501634 -0.0027159081 -13.477615 0 983100 -13.477615 -13.477615 7.4011264e-05 -3.3072169e-05 0.00013482246 0.0001202835 -13.477615 0 983153 -13.477615 -13.477615 -2.1668204e-08 -1.5825067e-07 2.0245377e-07 -1.0920771e-07 -13.477615 0 Loop time of 6.87999 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4760578583 -13.4776152382 -13.4776152382 Force two-norm initial, final = 0.1874 1.92527e-07 Force max component initial, final = 0.181469 4.61209e-08 Final line search alpha, max atom move = 0.5 2.30604e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.608 | 6.608 | 6.608 | 0.0 | 96.05 Neigh | 0.067809 | 0.067809 | 0.067809 | 0.0 | 0.99 Comm | 0.054423 | 0.054423 | 0.054423 | 0.0 | 0.79 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.02 Other | | 0.1483 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 73 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 : 983153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983153 -13.464388 -13.464388 20.394009 4.3860117 -2.4915962 59.287611 -13.464388 0 983200 -13.466012 -13.466012 -0.13620596 0.96549761 1.0477379 -2.4218534 -13.466012 0 983300 -13.466088 -13.466088 -0.0013553324 0.0034958668 -0.0072292479 -0.00033261624 -13.466088 0 983400 -13.466088 -13.466088 -0.007272204 -0.020667933 0.22649 -0.22763868 -13.466088 0 983500 -13.466089 -13.466089 0.0032456028 0.0080351949 0.0042753675 -0.002573754 -13.466089 0 983600 -13.466089 -13.466089 0.0007953604 0.008380392 -0.0034425169 -0.0025517939 -13.466089 0 983700 -13.466089 -13.466089 0.0017667347 0.0051956672 0.0045867165 -0.0044821797 -13.466089 0 983800 -13.466089 -13.466089 0.0010766378 5.4592409e-05 0.0034463112 -0.00027099019 -13.466089 0 983900 -13.466089 -13.466089 0.00017117282 -4.3848624e-06 -0.00014058515 0.00065848847 -13.466089 0 984000 -13.466089 -13.466089 0.00059836791 0.00055949209 0.00047032735 0.0007652843 -13.466089 0 984055 -13.466089 -13.466089 -0.00038497586 3.2210488e-06 0.00014839127 -0.0013065399 -13.466089 0 Loop time of 5.94809 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4643884126 -13.4660885462 -13.4660885462 Force two-norm initial, final = 0.197005 4.30715e-06 Force max component initial, final = 0.192264 4.23661e-06 Final line search alpha, max atom move = 1 4.23661e-06 Iterations, force evaluations = 902 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7344 | 5.7344 | 5.7344 | 0.0 | 96.41 Neigh | 0.036103 | 0.036103 | 0.036103 | 0.0 | 0.61 Comm | 0.045862 | 0.045862 | 0.045862 | 0.0 | 0.77 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.02 Other | | 0.1306 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 984055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984055 -13.453452 -13.453452 19.688459 1.9684137 -1.4546028 58.551566 -13.453452 0 984100 -13.454999 -13.454999 2.9931542 5.0620721 3.5017217 0.4156689 -13.454999 0 984200 -13.45507 -13.45507 0.10061827 -0.10486657 -0.017911066 0.42463245 -13.45507 0 984300 -13.455071 -13.455071 -0.02448406 0.041435963 -0.061777543 -0.0531106 -13.455071 0 984400 -13.455071 -13.455071 0.012276716 0.055298035 -0.080274632 0.061806746 -13.455071 0 984500 -13.455071 -13.455071 0.01616463 0.01368721 0.010870966 0.023935713 -13.455071 0 984600 -13.455071 -13.455071 -0.0018173206 -0.0026511133 -0.0015060338 -0.0012948148 -13.455071 0 984700 -13.455071 -13.455071 0.00040276097 0.0006507201 0.00073692373 -0.00017936093 -13.455071 0 984759 -13.455071 -13.455071 8.4375229e-07 -8.7862015e-06 1.1972061e-05 -6.5460301e-07 -13.455071 0 Loop time of 4.70131 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.453452066 -13.4550711199 -13.4550711199 Force two-norm initial, final = 0.194028 1.41035e-07 Force max component initial, final = 0.189997 3.88714e-08 Final line search alpha, max atom move = 0.5 1.94357e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5244 | 4.5244 | 4.5244 | 0.0 | 96.24 Neigh | 0.035567 | 0.035567 | 0.035567 | 0.0 | 0.76 Comm | 0.036946 | 0.036946 | 0.036946 | 0.0 | 0.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.02 Other | | 0.1034 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 984759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984759 -13.443618 -13.443618 18.194786 0.26197545 -0.57517625 54.897559 -13.443618 0 984800 -13.44493 -13.44493 2.3578983 -0.18654423 2.4923284 4.7679106 -13.44493 0 984900 -13.445025 -13.445025 0.019776505 0.16362103 -0.072426916 -0.031864596 -13.445025 0 985000 -13.445026 -13.445026 -0.034816335 -0.080560382 -0.17476818 0.15087956 -13.445026 0 985100 -13.445026 -13.445026 0.0024276074 0.010470203 0.00059765502 -0.0037850356 -13.445026 0 985200 -13.445026 -13.445026 -0.00035570491 5.4361174e-05 -0.0012722365 0.0001507606 -13.445026 0 985300 -13.445026 -13.445026 1.1860846e-05 -2.3242322e-05 2.0785478e-05 3.8039382e-05 -13.445026 0 985400 -13.445026 -13.445026 9.8878486e-07 7.5772205e-07 9.2188454e-07 1.286748e-06 -13.445026 0 985468 -13.445026 -13.445026 -2.3007375e-10 4.1128137e-09 4.2679169e-09 -9.0709519e-09 -13.445026 0 Loop time of 4.65287 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4436181347 -13.4450260801 -13.4450260801 Force two-norm initial, final = 0.181765 6.58682e-11 Force max component initial, final = 0.178253 2.94525e-11 Final line search alpha, max atom move = 0.5 1.47262e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4834 | 4.4834 | 4.4834 | 0.0 | 96.36 Neigh | 0.030114 | 0.030114 | 0.030114 | 0.0 | 0.65 Comm | 0.03622 | 0.03622 | 0.03622 | 0.0 | 0.78 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.1022 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 985468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985468 -13.435025 -13.435025 16.028585 -1.0258708 -0.32048414 49.43211 -13.435025 0 985500 -13.43608 -13.43608 -0.30126596 -0.39938611 -0.4555458 -0.048865957 -13.43608 0 985600 -13.436163 -13.436163 0.64095288 1.3429541 0.64352615 -0.063621631 -13.436163 0 985700 -13.436164 -13.436164 0.029253449 0.032674929 0.026898128 0.028187292 -13.436164 0 985800 -13.436164 -13.436164 0.0020290454 0.006268347 -0.001825841 0.0016446303 -13.436164 0 985900 -13.436164 -13.436164 -0.0022233126 -0.001228057 -0.0012911413 -0.0041507393 -13.436164 0 986000 -13.436164 -13.436164 -1.1180043e-05 -1.2553292e-05 -1.1993333e-05 -8.9935053e-06 -13.436164 0 986100 -13.436164 -13.436164 -3.7545149e-06 -5.0805938e-06 -5.1861226e-06 -9.9682831e-07 -13.436164 0 986174 -13.436164 -13.436164 1.5726168e-09 2.6479122e-08 -1.4638754e-08 -7.1225178e-09 -13.436164 0 Loop time of 4.50217 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.435025466 -13.4361641898 -13.4361641898 Force two-norm initial, final = 0.163702 3.47909e-10 Force max component initial, final = 0.160607 8.60878e-11 Final line search alpha, max atom move = 0.5 4.30439e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3396 | 4.3396 | 4.3396 | 0.0 | 96.39 Neigh | 0.027917 | 0.027917 | 0.027917 | 0.0 | 0.62 Comm | 0.035291 | 0.035291 | 0.035291 | 0.0 | 0.78 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.02 Other | | 0.09844 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 986174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986174 -13.436501 -13.436501 -0.58276757 -0.13235309 0.10852283 -1.7244725 -13.436501 0 986200 -13.436502 -13.436502 0.012495511 -0.063197243 0.0056949658 0.094988811 -13.436502 0 986300 -13.436502 -13.436502 -0.0095628967 -0.01286632 -0.016401713 0.00057934232 -13.436502 0 986400 -13.436502 -13.436502 -0.0084312017 -0.012135121 -0.010828293 -0.0023301908 -13.436502 0 986500 -13.436502 -13.436502 -0.0033374258 -0.0044389984 -0.0038939907 -0.0016792881 -13.436502 0 986600 -13.436502 -13.436502 -0.00038953715 -0.00057177464 -0.00057728554 -1.9551274e-05 -13.436502 0 986700 -13.436502 -13.436502 2.6515057e-07 -1.9873593e-07 6.5712266e-07 3.3706498e-07 -13.436502 0 986800 -13.436502 -13.436502 1.0611698e-06 6.0987318e-07 1.0937557e-06 1.4798805e-06 -13.436502 0 986852 -13.436502 -13.436502 -1.1896411e-09 -4.5839112e-10 8.8801246e-11 -3.1993333e-09 -13.436502 0 Loop time of 4.4386 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 = -13.4365008369 -13.436502441 -13.436502441 Force two-norm initial, final = 0.00573703 1.15659e-11 Force max component initial, final = 0.00560606 1.04007e-11 Final line search alpha, max atom move = 1 1.04007e-11 Iterations, force evaluations = 678 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3051 | 4.3051 | 4.3051 | 0.0 | 96.99 Neigh | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 0.04 Comm | 0.032817 | 0.032817 | 0.032817 | 0.0 | 0.74 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.02 Other | | 0.09808 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 986852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986852 -13.427989 -13.427989 13.863575 -1.7212004 0.053179134 43.258748 -13.427989 0 986900 -13.428813 -13.428813 0.63340663 0.89662115 0.76752554 0.23607318 -13.428813 0 987000 -13.428864 -13.428864 0.0011150944 0.0068325675 -0.00060912048 -0.0028781638 -13.428864 0 987100 -13.428865 -13.428865 -0.018719776 -0.029344766 -0.006645249 -0.020169314 -13.428865 0 987200 -13.428865 -13.428865 0.00095023783 0.038564251 -0.04496715 0.0092536119 -13.428865 0 987300 -13.428865 -13.428865 -0.01865809 -0.0050067443 -0.025070599 -0.025896926 -13.428865 0 987400 -13.428865 -13.428865 0.0018159627 0.0021528633 0.0015339696 0.0017610552 -13.428865 0 987500 -13.428865 -13.428865 -0.00010122511 -0.00016227825 -9.4332798e-05 -4.7064298e-05 -13.428865 0 987558 -13.428865 -13.428865 7.571414e-08 6.9078856e-07 2.294464e-08 -4.8659078e-07 -13.428865 0 Loop time of 4.5179 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4279888431 -13.4288648312 -13.4288648312 Force two-norm initial, final = 0.143339 2.3332e-07 Force max component initial, final = 0.140626 4.75702e-08 Final line search alpha, max atom move = 0.5 2.37851e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3437 | 4.3437 | 4.3437 | 0.0 | 96.14 Neigh | 0.038474 | 0.038474 | 0.038474 | 0.0 | 0.85 Comm | 0.035991 | 0.035991 | 0.035991 | 0.0 | 0.80 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.02 Other | | 0.09885 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 987558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987558 -13.421778 -13.421778 11.657157 -2.0068826 0.075903299 36.902449 -13.421778 0 987600 -13.422371 -13.422371 -2.1778412 -1.6662802 -3.2665234 -1.6007201 -13.422371 0 987700 -13.422416 -13.422416 -0.52648677 -0.55519468 -0.38821134 -0.63605429 -13.422416 0 987800 -13.422417 -13.422417 0.17952261 0.23923485 0.12241327 0.17691972 -13.422417 0 987900 -13.422418 -13.422418 0.050174878 0.2200319 0.036738968 -0.10624624 -13.422418 0 988000 -13.42242 -13.42242 -0.00084997315 0.0042581507 0.012123494 -0.018931564 -13.42242 0 988100 -13.42242 -13.42242 -0.00018008585 0.0028333379 -0.0011680583 -0.0022055372 -13.42242 0 988200 -13.42242 -13.42242 0.00030517908 0.00062925909 0.0011874661 -0.00090118795 -13.42242 0 988300 -13.42242 -13.42242 -8.9806201e-06 -0.00083379281 0.00042318066 0.00038367029 -13.42242 0 988400 -13.42242 -13.42242 -2.8196747e-05 1.6959448e-05 -3.7955045e-05 -6.3594645e-05 -13.42242 0 988500 -13.42242 -13.42242 1.3686009e-07 1.336448e-07 1.0223864e-07 1.7469683e-07 -13.42242 0 988600 -13.42242 -13.42242 1.5339363e-09 -1.5669267e-09 3.2861454e-09 2.8825902e-09 -13.42242 0 988686 -13.42242 -13.42242 2.1173059e-10 -2.8776341e-11 2.2536584e-10 4.3860225e-10 -13.42242 0 Loop time of 7.25459 on 1 procs for 1128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4217777658 -13.4224201634 -13.4224201634 Force two-norm initial, final = 0.122365 1.79868e-12 Force max component initial, final = 0.120024 1.42654e-12 Final line search alpha, max atom move = 1 1.42654e-12 Iterations, force evaluations = 1128 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0079 | 7.0079 | 7.0079 | 0.0 | 96.60 Neigh | 0.030168 | 0.030168 | 0.030168 | 0.0 | 0.42 Comm | 0.055915 | 0.055915 | 0.055915 | 0.0 | 0.77 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.02 Other | | 0.1592 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 988686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988686 -13.41667 -13.41667 9.5654034 -2.0081532 0.12704199 30.577321 -13.41667 0 988700 -13.417027 -13.417027 1.2054157 0.77641882 0.72549536 2.1143329 -13.417027 0 988800 -13.417099 -13.417099 1.3251801 2.9445821 1.8155454 -0.78458712 -13.417099 0 988900 -13.41711 -13.41711 -0.26293135 -0.16192239 -0.82590075 0.19902909 -13.41711 0 989000 -13.417113 -13.417113 0.36395158 0.31072306 0.30684174 0.47428993 -13.417113 0 989100 -13.417116 -13.417116 0.00070071288 0.048749102 -0.0084726542 -0.038174309 -13.417116 0 989200 -13.417116 -13.417116 0.0015800288 0.00097943121 0.0020296177 0.0017310374 -13.417116 0 989300 -13.417116 -13.417116 4.5911622e-06 9.5829893e-06 -5.3342375e-06 9.524735e-06 -13.417116 0 989392 -13.417116 -13.417116 -8.0905982e-10 -1.2106629e-09 -7.3102533e-10 -4.8549128e-10 -13.417116 0 Loop time of 4.57338 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4166699317 -13.4171157227 -13.4171157227 Force two-norm initial, final = 0.101465 1.42616e-10 Force max component initial, final = 0.0994964 2.87676e-11 Final line search alpha, max atom move = 0.5 1.43838e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4112 | 4.4112 | 4.4112 | 0.0 | 96.45 Neigh | 0.026179 | 0.026179 | 0.026179 | 0.0 | 0.57 Comm | 0.035149 | 0.035149 | 0.035149 | 0.0 | 0.77 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.02 Other | | 0.09991 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 989392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989392 -13.412604 -13.412604 7.5104623 -1.9407304 0.10186416 24.370253 -13.412604 0 989400 -13.412795 -13.412795 -0.89186712 -0.33657048 -0.3174391 -2.0215918 -13.412795 0 989500 -13.412889 -13.412889 0.089262264 0.14091099 0.048329499 0.0785463 -13.412889 0 989600 -13.41289 -13.41289 0.051637628 0.064176823 0.037337013 0.053399046 -13.41289 0 989700 -13.41289 -13.41289 0.067037133 0.12575036 -0.0091384622 0.084499502 -13.41289 0 989800 -13.412891 -13.412891 -0.022294802 -0.019834764 -0.024418729 -0.022630914 -13.412891 0 989900 -13.412891 -13.412891 0.0083594527 0.0092824169 0.015247345 0.00054859631 -13.412891 0 990000 -13.412891 -13.412891 0.00050186741 0.00033073734 0.00059142985 0.00058343503 -13.412891 0 990100 -13.412891 -13.412891 7.9756738e-08 -8.4910637e-09 4.9486433e-06 -4.700882e-06 -13.412891 0 990200 -13.412891 -13.412891 -9.1915072e-07 3.0232078e-06 7.3133509e-06 -1.3094011e-05 -13.412891 0 990300 -13.412891 -13.412891 -1.238869e-06 -1.1844003e-06 -1.1933664e-06 -1.3388402e-06 -13.412891 0 990377 -13.412891 -13.412891 4.6169354e-09 -9.4103094e-09 3.1776708e-09 2.0083445e-08 -13.412891 0 Loop time of 6.42643 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4126035928 -13.4128909369 -13.4128909369 Force two-norm initial, final = 0.0809557 7.30844e-11 Force max component initial, final = 0.0793292 6.53752e-11 Final line search alpha, max atom move = 1 6.53752e-11 Iterations, force evaluations = 985 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2207 | 6.2207 | 6.2207 | 0.0 | 96.80 Neigh | 0.016464 | 0.016464 | 0.016464 | 0.0 | 0.26 Comm | 0.04779 | 0.04779 | 0.04779 | 0.0 | 0.74 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.02 Other | | 0.1401 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 990377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990377 -13.409526 -13.409526 5.6690788 -1.5496788 0.11210124 18.444814 -13.409526 0 990400 -13.409676 -13.409676 -2.3987175 0.30105844 -2.8145058 -4.6827053 -13.409676 0 990500 -13.409691 -13.409691 -0.79118196 -0.1998828 -1.04746 -1.1262031 -13.409691 0 990600 -13.409693 -13.409693 -0.10456636 -0.063361056 -0.077617233 -0.17272079 -13.409693 0 990700 -13.409693 -13.409693 0.010767026 -0.0037484868 0.035308701 0.00074086253 -13.409693 0 990800 -13.409693 -13.409693 -0.006764845 -0.017459868 -0.016766834 0.013932167 -13.409693 0 990900 -13.409693 -13.409693 0.005495698 -0.0017429357 -0.011090408 0.029320438 -13.409693 0 991000 -13.409693 -13.409693 0.0044796826 0.0046701473 0.0064199255 0.0023489749 -13.409693 0 991100 -13.409693 -13.409693 4.0776321e-07 2.4858009e-06 -5.3171302e-06 4.054619e-06 -13.409693 0 991200 -13.409693 -13.409693 -1.7633606e-05 -2.1062506e-05 -2.3310196e-05 -8.5281159e-06 -13.409693 0 991300 -13.409693 -13.409693 3.775919e-08 3.0151817e-08 -5.22614e-08 1.3538715e-07 -13.409693 0 991400 -13.409693 -13.409693 -2.2770733e-10 2.3449616e-12 2.7775791e-10 -9.6322486e-10 -13.409693 0 991450 -13.409693 -13.409693 2.6849711e-11 -5.3530413e-11 2.5761153e-10 -1.2353199e-10 -13.409693 0 Loop time of 6.93568 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4095260505 -13.4096931135 -13.4096931135 Force two-norm initial, final = 0.0612982 9.7873e-13 Force max component initial, final = 0.0600594 8.39005e-13 Final line search alpha, max atom move = 1 8.39005e-13 Iterations, force evaluations = 1073 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7125 | 6.7125 | 6.7125 | 0.0 | 96.78 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 0.24 Comm | 0.052698 | 0.052698 | 0.052698 | 0.0 | 0.76 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.02 Other | | 0.1527 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 991450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991450 -13.407392 -13.407392 3.9988953 -0.95720333 0.14886385 12.805025 -13.407392 0 991500 -13.407471 -13.407471 0.41889986 0.33483823 0.72585327 0.19600807 -13.407471 0 991600 -13.407472 -13.407472 0.11332836 0.13794435 0.18479058 0.017250153 -13.407472 0 991700 -13.407473 -13.407473 -0.010333156 -0.112291 -0.057459262 0.13875079 -13.407473 0 991800 -13.407473 -13.407473 0.0062268625 0.058165076 0.029651276 -0.069135764 -13.407473 0 991900 -13.407473 -13.407473 -0.0098211445 -0.0092289234 -0.012565092 -0.0076694186 -13.407473 0 992000 -13.407473 -13.407473 -0.0058286076 0.010608796 -0.011604323 -0.016490296 -13.407473 0 992100 -13.407473 -13.407473 -0.0027328613 -0.017889023 -0.0054118247 0.015102264 -13.407473 0 992200 -13.407473 -13.407473 0.00025054262 -0.001053343 -0.001179621 0.0029845919 -13.407473 0 992300 -13.407473 -13.407473 -4.8441343e-07 -8.3272035e-06 -7.9666685e-06 1.4840632e-05 -13.407473 0 992400 -13.407473 -13.407473 9.4131119e-07 -1.184949e-07 -2.237304e-07 3.1661589e-06 -13.407473 0 992500 -13.407473 -13.407473 3.8661015e-09 2.3612902e-09 3.3234586e-09 5.9135557e-09 -13.407473 0 992527 -13.407473 -13.407473 7.0523032e-09 5.8722538e-09 7.685935e-09 7.5987207e-09 -13.407473 0 Loop time of 6.94396 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4073917091 -13.4074732558 -13.4074732558 Force two-norm initial, final = 0.0425262 4.03783e-11 Force max component initial, final = 0.0417052 2.50365e-11 Final line search alpha, max atom move = 1 2.50365e-11 Iterations, force evaluations = 1077 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7281 | 6.7281 | 6.7281 | 0.0 | 96.89 Neigh | 0.0081871 | 0.0081871 | 0.0081871 | 0.0 | 0.12 Comm | 0.052424 | 0.052424 | 0.052424 | 0.0 | 0.75 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.02 Other | | 0.1538 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 992527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992527 -13.406166 -13.406166 2.2398176 -0.59208535 0.025694052 7.2858441 -13.406166 0 992600 -13.406193 -13.406193 -0.0048555411 0.23935819 0.092671704 -0.34659651 -13.406193 0 992700 -13.406193 -13.406193 -0.048832964 -0.051624763 -0.040042979 -0.05483115 -13.406193 0 992800 -13.406193 -13.406193 0.027594271 0.030876231 0.032426193 0.019480391 -13.406193 0 992900 -13.406193 -13.406193 0.00076654897 -0.00048163932 0.0033489798 -0.00056769354 -13.406193 0 993000 -13.406193 -13.406193 -0.00075958944 0.0020461768 0.0025224723 -0.0068474174 -13.406193 0 993100 -13.406193 -13.406193 -0.0029435336 -0.0016787286 -0.0012017834 -0.0059500888 -13.406193 0 993200 -13.406193 -13.406193 -0.00099876852 -0.0009284931 -0.00065369554 -0.0014141169 -13.406193 0 993300 -13.406193 -13.406193 7.9995096e-05 0.0001117185 0.00013875798 -1.049119e-05 -13.406193 0 993310 -13.406193 -13.406193 2.5175683e-05 -0.00051544761 0.00032119484 0.00026977982 -13.406193 0 Loop time of 5.03709 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 = -13.406166251 -13.406193289 -13.406193289 Force two-norm initial, final = 0.0242092 2.20613e-06 Force max component initial, final = 0.0237336 1.67925e-06 Final line search alpha, max atom move = 1 1.67925e-06 Iterations, force evaluations = 783 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8804 | 4.8804 | 4.8804 | 0.0 | 96.89 Neigh | 0.0058138 | 0.0058138 | 0.0058138 | 0.0 | 0.12 Comm | 0.037808 | 0.037808 | 0.037808 | 0.0 | 0.75 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.02 Other | | 0.112 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 993310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993310 -13.40584 -13.40584 0.50709169 -0.32098332 -0.00014179192 1.8424002 -13.40584 0 993400 -13.405842 -13.405842 -0.0070313709 -0.023246534 0.0040898558 -0.0019374348 -13.405842 0 993500 -13.405842 -13.405842 -0.0040076973 -0.010867036 0.0009327112 -0.0020887667 -13.405842 0 993600 -13.405842 -13.405842 7.1634231e-05 -0.00036622177 0.0003805653 0.00020055916 -13.405842 0 993700 -13.405842 -13.405842 -0.00051531301 3.4917286e-05 -0.00037218585 -0.0012086705 -13.405842 0 993790 -13.405842 -13.405842 -2.6967389e-05 -6.2229496e-06 -8.6366947e-06 -6.6042523e-05 -13.405842 0 Loop time of 3.18836 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 = -13.4058399289 -13.4058418745 -13.4058418745 Force two-norm initial, final = 0.00620681 2.18384e-07 Force max component initial, final = 0.00600222 2.15155e-07 Final line search alpha, max atom move = 1 2.15155e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0919 | 3.0919 | 3.0919 | 0.0 | 96.98 Neigh | 0.0019929 | 0.0019929 | 0.0019929 | 0.0 | 0.06 Comm | 0.023515 | 0.023515 | 0.023515 | 0.0 | 0.74 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.02 Other | | 0.07034 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993790 -13.406398 -13.406398 -0.89075086 0.32993968 0.01956624 -3.0217585 -13.406398 0 993800 -13.406402 -13.406402 0.46205873 -0.2180195 0.38058087 1.2236148 -13.406402 0 993900 -13.406403 -13.406403 -0.057362589 -0.080901384 -0.015753034 -0.075433348 -13.406403 0 994000 -13.406403 -13.406403 -0.0034062935 0.0055490455 -0.010639955 -0.0051279712 -13.406403 0 994100 -13.406403 -13.406403 -0.00047636419 -0.0037891895 -0.0024984762 0.0048585732 -13.406403 0 994200 -13.406403 -13.406403 0.00048773759 -0.0018134971 0.0005691055 0.0027076044 -13.406403 0 994300 -13.406403 -13.406403 -0.00059141781 -0.0015359232 -0.00021575346 -2.2576805e-05 -13.406403 0 994400 -13.406403 -13.406403 -8.1736721e-05 -0.00014434326 -0.00017232171 7.1454808e-05 -13.406403 0 994500 -13.406403 -13.406403 2.0832108e-08 1.6393103e-06 -3.2537823e-06 1.6769684e-06 -13.406403 0 994501 -13.406403 -13.406403 2.0832108e-08 1.6393103e-06 -3.2537823e-06 1.6769684e-06 -13.406403 0 Loop time of 4.46418 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4063976274 -13.4064026569 -13.4064026569 Force two-norm initial, final = 0.0100774 1.92866e-08 Force max component initial, final = 0.0098446 1.06001e-08 Final line search alpha, max atom move = 0.5 5.30006e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3295 | 4.3295 | 4.3295 | 0.0 | 96.98 Neigh | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.04 Comm | 0.033568 | 0.033568 | 0.033568 | 0.0 | 0.75 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.02 Other | | 0.09849 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 994501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994501 -13.407854 -13.407854 -2.4349339 0.87964413 -0.14293868 -8.0415071 -13.407854 0 994600 -13.407889 -13.407889 0.027948497 -0.015291405 0.031396368 0.067740527 -13.407889 0 994700 -13.407889 -13.407889 0.030167175 0.023525136 0.040225424 0.026750965 -13.407889 0 994800 -13.407889 -13.407889 0.0051546222 0.017350802 0.0008959642 -0.0027828997 -13.407889 0 994900 -13.407889 -13.407889 -0.012278143 -0.0048587264 -0.003984969 -0.027990734 -13.407889 0 995000 -13.407889 -13.407889 0.0053216105 0.004206267 0.0079748326 0.0037837319 -13.407889 0 995100 -13.407889 -13.407889 -0.00055045755 -0.0012294162 -0.0017169069 0.0012949505 -13.407889 0 995200 -13.407889 -13.407889 -0.00015655133 5.4148834e-05 -0.00011479014 -0.00040901267 -13.407889 0 995300 -13.407889 -13.407889 -5.7935442e-06 -2.1661466e-05 4.1464502e-05 -3.7183669e-05 -13.407889 0 995400 -13.407889 -13.407889 -8.0700021e-08 -5.2794873e-08 -8.4655336e-08 -1.0464985e-07 -13.407889 0 995500 -13.407889 -13.407889 -4.4795162e-08 -5.6799833e-08 -3.7327606e-08 -4.0258047e-08 -13.407889 0 995600 -13.407889 -13.407889 -4.5373403e-11 -1.5757284e-10 -4.0684983e-11 6.2137615e-11 -13.407889 0 995674 -13.407889 -13.407889 -1.6719927e-10 1.223176e-11 -2.4468858e-11 -4.893607e-10 -13.407889 0 Loop time of 7.68155 on 1 procs for 1173 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.407853582 -13.4078887984 -13.4078887984 Force two-norm initial, final = 0.0268033 1.66828e-12 Force max component initial, final = 0.0261974 1.59422e-12 Final line search alpha, max atom move = 1 1.59422e-12 Iterations, force evaluations = 1173 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4502 | 7.4502 | 7.4502 | 0.0 | 96.99 Neigh | 0.0036159 | 0.0036159 | 0.0036159 | 0.0 | 0.05 Comm | 0.057061 | 0.057061 | 0.057061 | 0.0 | 0.74 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.02 Other | | 0.1692 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995674 -13.410225 -13.410225 -4.2050066 0.79123849 -0.25058442 -13.155674 -13.410225 0 995700 -13.410309 -13.410309 0.50879622 -0.28886278 0.9094082 0.90584324 -13.410309 0 995800 -13.410317 -13.410317 0.12416207 0.039180791 0.35893375 -0.025628328 -13.410317 0 995900 -13.410318 -13.410318 0.081066262 0.21271491 -0.0055663577 0.036050231 -13.410318 0 996000 -13.410318 -13.410318 0.043545366 -0.10441174 0.056426254 0.17862159 -13.410318 0 996100 -13.410319 -13.410319 0.00080120241 -0.030755736 0.056503989 -0.023344646 -13.410319 0 996200 -13.410319 -13.410319 0.029403997 0.02933111 0.033512314 0.025368568 -13.410319 0 996300 -13.410319 -13.410319 0.00069891134 0.0037819851 -0.011434624 0.0097493728 -13.410319 0 996400 -13.410319 -13.410319 0.0014063437 0.0027137675 0.0001894457 0.0013158181 -13.410319 0 996500 -13.410319 -13.410319 0.00013988252 0.00019405027 5.2368359e-05 0.00017322894 -13.410319 0 996600 -13.410319 -13.410319 8.1948457e-07 3.3771834e-06 -1.6305142e-06 7.1178454e-07 -13.410319 0 996700 -13.410319 -13.410319 1.0397703e-08 2.4491976e-08 -3.0573285e-08 3.7274418e-08 -13.410319 0 996736 -13.410319 -13.410319 -1.1474177e-09 -8.1224982e-10 -1.0984386e-09 -1.5315646e-09 -13.410319 0 Loop time of 6.96614 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4102247723 -13.4103187716 -13.4103187716 Force two-norm initial, final = 0.0436523 9.3931e-12 Force max component initial, final = 0.0428534 4.98888e-12 Final line search alpha, max atom move = 0.5 2.49444e-12 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7483 | 6.7483 | 6.7483 | 0.0 | 96.87 Neigh | 0.012433 | 0.012433 | 0.012433 | 0.0 | 0.18 Comm | 0.051615 | 0.051615 | 0.051615 | 0.0 | 0.74 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.02 Other | | 0.1523 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 996736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996736 -13.413558 -13.413558 -5.456497 1.500556 0.02038945 -17.890436 -13.413558 0 996800 -13.413728 -13.413728 -0.098871702 -0.073024363 0.11187803 -0.33546877 -13.413728 0 996900 -13.413733 -13.413733 0.010629112 -0.18662953 0.1999577 0.018559171 -13.413733 0 997000 -13.413735 -13.413735 0.03469953 -0.23863679 -0.014113889 0.35684927 -13.413735 0 997100 -13.413736 -13.413736 -0.021342837 -0.017965974 -0.018977054 -0.027085483 -13.413736 0 997200 -13.413737 -13.413737 0.018278394 -0.0097800311 0.029375947 0.035239265 -13.413737 0 997300 -13.413737 -13.413737 -0.00027415728 -0.00047317731 -0.00025126285 -9.8031674e-05 -13.413737 0 997400 -13.413737 -13.413737 -2.2929989e-05 -0.00011098824 0.00012043988 -7.8241608e-05 -13.413737 0 997500 -13.413737 -13.413737 2.4468054e-05 2.8841628e-05 -3.245048e-05 7.7013014e-05 -13.413737 0 997600 -13.413737 -13.413737 -2.1110073e-07 2.0142512e-06 3.3162835e-07 -2.9791817e-06 -13.413737 0 997700 -13.413737 -13.413737 1.4893361e-08 -1.2799859e-08 8.6239073e-08 -2.875913e-08 -13.413737 0 997797 -13.413737 -13.413737 1.880534e-11 8.6404805e-09 -2.5351264e-09 -6.0489381e-09 -13.413737 0 Loop time of 6.88226 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4135583399 -13.4137368624 -13.4137368624 Force two-norm initial, final = 0.0594572 6.08359e-11 Force max component initial, final = 0.0582654 2.81325e-11 Final line search alpha, max atom move = 0.5 1.40662e-11 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6551 | 6.6551 | 6.6551 | 0.0 | 96.70 Neigh | 0.024951 | 0.024951 | 0.024951 | 0.0 | 0.36 Comm | 0.051578 | 0.051578 | 0.051578 | 0.0 | 0.75 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.02 Other | | 0.1492 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997797 -13.417896 -13.417896 -7.098686 1.5645522 -0.11109332 -22.749517 -13.417896 0 997800 -13.417917 -13.417917 1.6616114 -4.9133501 -2.4182477 12.316432 -13.417917 0 997900 -13.418189 -13.418189 -0.12557807 -0.051882027 0.0016740471 -0.32652624 -13.418189 0 998000 -13.418191 -13.418191 -0.02441956 -0.042102787 0.0041703499 -0.035326244 -13.418191 0 998100 -13.418191 -13.418191 -0.0013017511 -0.0028872882 0.001503672 -0.0025216371 -13.418191 0 998200 -13.418191 -13.418191 -0.0087978669 -0.0089580606 -0.012320353 -0.0051151866 -13.418191 0 998300 -13.418191 -13.418191 0.0065166958 0.005817402 0.0049886793 0.008744006 -13.418191 0 998400 -13.418191 -13.418191 -0.00065395397 -0.00058603211 8.662523e-05 -0.001462455 -13.418191 0 998500 -13.418191 -13.418191 -4.4080665e-06 -6.1472479e-06 -5.1267321e-06 -1.9502196e-06 -13.418191 0 998503 -13.418191 -13.418191 1.5818913e-09 2.8835653e-08 -3.0232095e-08 6.1421159e-09 -13.418191 0 Loop time of 4.76693 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4178964834 -13.4181906319 -13.4181906319 Force two-norm initial, final = 0.0755143 1.85797e-08 Force max component initial, final = 0.0740716 3.74912e-09 Final line search alpha, max atom move = 0.5 1.87456e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5998 | 4.5998 | 4.5998 | 0.0 | 96.49 Neigh | 0.024105 | 0.024105 | 0.024105 | 0.0 | 0.51 Comm | 0.036707 | 0.036707 | 0.036707 | 0.0 | 0.77 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.02 Other | | 0.1052 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 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 : 998503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998503 -13.423302 -13.423302 -8.6528408 1.7405717 -0.20914168 -27.489952 -13.423302 0 998600 -13.423741 -13.423741 -0.010640388 0.064229224 -0.029463276 -0.066687111 -13.423741 0 998700 -13.423741 -13.423741 -0.0080806399 0.12762328 -0.071367213 -0.080497983 -13.423741 0 998800 -13.423742 -13.423742 0.0055574294 0.027195211 -0.023316141 0.012793218 -13.423742 0 998900 -13.423742 -13.423742 -0.0058848231 0.028991967 -0.02996962 -0.016676816 -13.423742 0 998998 -13.423742 -13.423742 7.0111469e-05 1.3732429e-05 7.557472e-05 0.00012102726 -13.423742 0 Loop time of 3.26417 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4233024507 -13.4237415746 -13.4237415746 Force two-norm initial, final = 0.0912139 6.57365e-07 Force max component initial, final = 0.0894771 3.93931e-07 Final line search alpha, max atom move = 0.5 1.96965e-07 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1359 | 3.1359 | 3.1359 | 0.0 | 96.07 Neigh | 0.030405 | 0.030405 | 0.030405 | 0.0 | 0.93 Comm | 0.025894 | 0.025894 | 0.025894 | 0.0 | 0.79 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.00 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.02 Other | | 0.07137 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998998 -13.429833 -13.429833 -10.213886 1.5556468 -0.07875281 -32.118552 -13.429833 0 999000 -13.429863 -13.429863 -3.1191382 -4.066719 -4.1289768 -1.1617187 -13.429863 0 999100 -13.430442 -13.430442 -0.38063333 -0.77184984 -0.92994111 0.55989097 -13.430442 0 999200 -13.430446 -13.430446 0.19421312 0.26341052 0.026152463 0.29307637 -13.430446 0 999300 -13.430447 -13.430447 -0.012983111 -0.016560271 -0.0076390313 -0.01475003 -13.430447 0 999400 -13.430447 -13.430447 -0.0016348937 -0.0015797359 -0.00064671738 -0.0026782279 -13.430447 0 999500 -13.430447 -13.430447 0.00015483887 0.00052256608 -0.00038792763 0.00032987815 -13.430447 0 999600 -13.430447 -13.430447 -1.8792188e-05 -2.9879145e-05 1.5666429e-05 -4.2163848e-05 -13.430447 0 999700 -13.430447 -13.430447 4.4775559e-07 1.0903479e-06 6.2570743e-07 -3.727885e-07 -13.430447 0 999800 -13.430447 -13.430447 -5.6123016e-07 -6.9921633e-07 -7.7414063e-07 -2.1033352e-07 -13.430447 0 999871 -13.430447 -13.430447 7.733868e-08 -7.0444735e-08 -4.431573e-08 3.4677651e-07 -13.430447 0 Loop time of 5.73032 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.429833403 -13.4304467541 -13.4304467541 Force two-norm initial, final = 0.106477 1.29226e-09 Force max component initial, final = 0.104501 1.12828e-09 Final line search alpha, max atom move = 1 1.12828e-09 Iterations, force evaluations = 873 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5089 | 5.5089 | 5.5089 | 0.0 | 96.14 Neigh | 0.048687 | 0.048687 | 0.048687 | 0.0 | 0.85 Comm | 0.045509 | 0.045509 | 0.045509 | 0.0 | 0.79 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.02 Other | | 0.126 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48079 ave 48079 max 48079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48079 Ave neighs/atom = 414.474 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 : 999871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999871 -13.437539 -13.437539 -11.794404 1.2262082 -0.068453639 -36.540965 -13.437539 0 999900 -13.438227 -13.438227 -1.2404201 3.7442962 -2.2117747 -5.2537818 -13.438227 0 1000000 -13.438332 -13.438332 0.13375646 -0.49982869 1.6235708 -0.72247268 -13.438332 0 1000100 -13.438352 -13.438352 -0.084546037 0.021164256 -0.18068061 -0.094121754 -13.438352 0 1000200 -13.438352 -13.438352 0.01045423 0.088344917 0.11398472 -0.17096694 -13.438352 0 1000300 -13.438352 -13.438352 -0.0086557208 0.019923073 -0.054856147 0.0089659116 -13.438352 0 1000400 -13.438352 -13.438352 -0.0090049548 -0.020083791 -0.01183896 0.0049078866 -13.438352 0 1000500 -13.438352 -13.438352 0.00057058099 -0.0071384385 -0.0034694142 0.012319596 -13.438352 0 1000577 -13.438352 -13.438352 5.5681769e-08 -7.6544415e-07 1.3485895e-06 -4.1610002e-07 -13.438352 0 Loop time of 4.65567 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.437539002 -13.4383524191 -13.4383524191 Force two-norm initial, final = 0.12106 2.4372e-07 Force max component initial, final = 0.118835 4.80908e-08 Final line search alpha, max atom move = 0.5 2.40454e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4311 | 4.4311 | 4.4311 | 0.0 | 95.18 Neigh | 0.082448 | 0.082448 | 0.082448 | 0.0 | 1.77 Comm | 0.039806 | 0.039806 | 0.039806 | 0.0 | 0.85 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.02 Other | | 0.1014 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 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 : 1000577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000577 -13.446437 -13.446437 -13.132211 0.61968074 0.38319958 -40.399513 -13.446437 0 1000600 -13.447322 -13.447322 4.009769 4.8215421 1.7241635 5.4836015 -13.447322 0 1000700 -13.447452 -13.447452 -0.41171498 -2.3091035 0.24401518 0.82994339 -13.447452 0 1000800 -13.44746 -13.44746 -0.022926738 0.045623027 0.066913032 -0.18131627 -13.44746 0 1000900 -13.447461 -13.447461 0.005196702 0.12194857 -0.039340389 -0.067018071 -13.447461 0 1001000 -13.447462 -13.447462 -0.014904098 -0.0067865314 -0.019906737 -0.018019026 -13.447462 0 1001100 -13.447462 -13.447462 -0.004728189 -0.0033257985 -0.0068343345 -0.0040244342 -13.447462 0 1001200 -13.447462 -13.447462 -0.0012781047 -0.00047738561 -0.0028374754 -0.00051945318 -13.447462 0 1001300 -13.447462 -13.447462 7.0964256e-05 0.0001280639 3.2377515e-05 5.2451352e-05 -13.447462 0 1001400 -13.447462 -13.447462 1.2154539e-05 -2.926929e-06 -3.1576761e-05 7.0967306e-05 -13.447462 0 1001500 -13.447462 -13.447462 -7.8383946e-05 -0.00015397953 -5.0643396e-06 -7.6107971e-05 -13.447462 0 1001600 -13.447462 -13.447462 -6.2251882e-06 -1.5051958e-05 2.9815767e-05 -3.3439373e-05 -13.447462 0 1001635 -13.447462 -13.447462 -2.4682898e-08 -2.2126674e-08 -3.8362378e-08 -1.3559643e-08 -13.447462 0 Loop time of 6.99372 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4464367519 -13.4474620136 -13.4474620136 Force two-norm initial, final = 0.133801 8.73672e-09 Force max component initial, final = 0.131314 2.17828e-09 Final line search alpha, max atom move = 0.5 1.08914e-09 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7246 | 6.7246 | 6.7246 | 0.0 | 96.15 Neigh | 0.059034 | 0.059034 | 0.059034 | 0.0 | 0.84 Comm | 0.055128 | 0.055128 | 0.055128 | 0.0 | 0.79 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.02 Other | | 0.1535 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001635 -13.456463 -13.456463 -14.57206 -0.49417162 0.68375818 -43.905768 -13.456463 0 1001700 -13.457656 -13.457656 2.2259484 2.4943884 3.417459 0.76599765 -13.457656 0 1001800 -13.457695 -13.457695 0.023940101 -0.11683331 0.34887639 -0.16022277 -13.457695 0 1001900 -13.457696 -13.457696 0.020245449 0.034920971 0.047448768 -0.021633391 -13.457696 0 1002000 -13.457696 -13.457696 0.051425507 0.070522003 0.035776867 0.047977651 -13.457696 0 1002100 -13.457696 -13.457696 0.0025773715 0.0051611321 0.022859433 -0.02028845 -13.457696 0 1002200 -13.457696 -13.457696 -0.0012777637 -0.0017709169 -0.00057730859 -0.0014850657 -13.457696 0 1002300 -13.457696 -13.457696 -9.4961807e-05 -0.00012429851 -0.00019307008 3.2483166e-05 -13.457696 0 1002316 -13.457696 -13.457696 -6.8608564e-05 0.00012721985 -0.00021057117 -0.00012247437 -13.457696 0 Loop time of 4.48551 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4564630112 -13.4576956354 -13.4576956354 Force two-norm initial, final = 0.145385 8.96914e-07 Force max component initial, final = 0.142628 6.8366e-07 Final line search alpha, max atom move = 1 6.8366e-07 Iterations, force evaluations = 681 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3152 | 4.3152 | 4.3152 | 0.0 | 96.20 Neigh | 0.035798 | 0.035798 | 0.035798 | 0.0 | 0.80 Comm | 0.035435 | 0.035435 | 0.035435 | 0.0 | 0.79 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.02 Other | | 0.0981 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 1002316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002316 -13.467408 -13.467408 -15.466422 -1.7902519 1.1968768 -45.805892 -13.467408 0 1002400 -13.468773 -13.468773 -1.2741495 -1.8591928 -3.2972336 1.3339779 -13.468773 0 1002500 -13.468783 -13.468783 0.012191648 0.022472339 0.011388457 0.0027141474 -13.468783 0 1002600 -13.468784 -13.468784 0.0011331594 0.0079893063 0.0029426878 -0.0075325158 -13.468784 0 1002700 -13.468784 -13.468784 -0.00087131814 -8.2627133e-05 -0.00019940353 -0.0023319238 -13.468784 0 1002800 -13.468784 -13.468784 0.00032868161 9.6323686e-05 0.00043863253 0.00045108861 -13.468784 0 1002900 -13.468784 -13.468784 -0.00090701924 -0.0013832088 -0.00072656024 -0.00061128869 -13.468784 0 1003000 -13.468784 -13.468784 2.3172876e-05 3.4200938e-05 2.9005119e-05 6.3125716e-06 -13.468784 0 1003100 -13.468784 -13.468784 -1.6626387e-05 -1.2675953e-05 -1.377677e-05 -2.3426438e-05 -13.468784 0 1003200 -13.468784 -13.468784 4.4072666e-06 5.7175821e-07 6.19416e-06 6.4558815e-06 -13.468784 0 1003300 -13.468784 -13.468784 -7.8299283e-07 5.5687023e-07 -1.8201713e-06 -1.0856775e-06 -13.468784 0 1003400 -13.468784 -13.468784 -4.20861e-07 -1.3084989e-07 -7.3297994e-07 -3.9875318e-07 -13.468784 0 1003500 -13.468784 -13.468784 -1.0638952e-07 5.66526e-07 -4.2044079e-07 -4.6525378e-07 -13.468784 0 1003600 -13.468784 -13.468784 3.01548e-09 6.2199397e-09 3.097137e-10 2.5167865e-09 -13.468784 0 1003682 -13.468784 -13.468784 1.1907258e-10 -1.3906132e-10 2.7591733e-10 2.2036174e-10 -13.468784 0 Loop time of 8.82589 on 1 procs for 1366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4674077435 -13.468783625 -13.468783625 Force two-norm initial, final = 0.151823 1.49144e-12 Force max component initial, final = 0.148708 8.95238e-13 Final line search alpha, max atom move = 1 8.95238e-13 Iterations, force evaluations = 1366 2726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5179 | 8.5179 | 8.5179 | 0.0 | 96.51 Neigh | 0.048042 | 0.048042 | 0.048042 | 0.0 | 0.54 Comm | 0.067306 | 0.067306 | 0.067306 | 0.0 | 0.76 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.02 Other | | 0.1908 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1003682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003682 -13.478787 -13.478787 -15.712875 -3.6747881 2.1661189 -45.629956 -13.478787 0 1003700 -13.479967 -13.479967 -1.5781107 -4.7539317 1.7693571 -1.7497576 -13.479967 0 1003800 -13.480177 -13.480177 -0.28369863 -0.68581809 -0.22224703 0.056969223 -13.480177 0 1003900 -13.48018 -13.48018 -0.056821524 -0.055916964 -0.06798546 -0.046562147 -13.48018 0 1004000 -13.48018 -13.48018 -0.008974134 -0.051847184 -0.014064365 0.038989148 -13.48018 0 1004100 -13.48018 -13.48018 -0.010259483 -0.025702292 0.010663764 -0.015739921 -13.48018 0 1004200 -13.48018 -13.48018 -1.9576312e-05 3.2426175e-05 0.00046814755 -0.00055930266 -13.48018 0 1004300 -13.48018 -13.48018 3.6069074e-07 -3.6260358e-07 2.5648827e-06 -1.1202069e-06 -13.48018 0 1004400 -13.48018 -13.48018 -3.4093996e-07 6.9632866e-08 -1.9402443e-06 8.4779155e-07 -13.48018 0 1004500 -13.48018 -13.48018 5.817846e-07 5.3390058e-07 5.0427974e-07 7.0717347e-07 -13.48018 0 1004600 -13.48018 -13.48018 -8.5177138e-10 -4.1890283e-09 6.8148844e-09 -5.1811702e-09 -13.48018 0 1004700 -13.48018 -13.48018 -5.6450468e-10 -5.5130974e-10 -6.2771511e-10 -5.1448919e-10 -13.48018 0 1004765 -13.48018 -13.48018 4.9909775e-10 4.7291424e-10 3.6896619e-11 9.8748239e-10 -13.48018 0 Loop time of 7.04267 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 = -13.4787869258 -13.4801799548 -13.4801799548 Force two-norm initial, final = 0.151723 3.58554e-12 Force max component initial, final = 0.148043 3.20413e-12 Final line search alpha, max atom move = 1 3.20413e-12 Iterations, force evaluations = 1083 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7939 | 6.7939 | 6.7939 | 0.0 | 96.47 Neigh | 0.040749 | 0.040749 | 0.040749 | 0.0 | 0.58 Comm | 0.053605 | 0.053605 | 0.053605 | 0.0 | 0.76 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.02 Other | | 0.153 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1004765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004765 -13.48975 -13.48975 -14.849936 -5.94404 3.6347773 -42.240547 -13.48975 0 1004800 -13.490881 -13.490881 3.8892555 -0.054609181 9.2602274 2.4621484 -13.490881 0 1004900 -13.490956 -13.490956 0.28835458 -0.23742552 0.2010813 0.90140797 -13.490956 0 1005000 -13.490963 -13.490963 0.11486718 0.19883909 0.24631908 -0.10055663 -13.490963 0 1005100 -13.490965 -13.490965 -0.17648501 -0.46547992 -0.24672668 0.18275158 -13.490965 0 1005200 -13.490968 -13.490968 0.0082969356 0.0031378653 0.0068516161 0.014901325 -13.490968 0 1005300 -13.490968 -13.490968 0.0060871 0.027420944 -0.012511486 0.0033518421 -13.490968 0 1005400 -13.490968 -13.490968 0.00010194254 0.00019223745 0.00019591058 -8.2320403e-05 -13.490968 0 1005479 -13.490968 -13.490968 5.5321565e-08 -1.5102164e-07 1.5712144e-07 1.5986489e-07 -13.490968 0 Loop time of 4.56224 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4897495314 -13.490968264 -13.490968264 Force two-norm initial, final = 0.141698 2.3344e-08 Force max component initial, final = 0.136962 5.67827e-09 Final line search alpha, max atom move = 0.5 2.83913e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3904 | 4.3904 | 4.3904 | 0.0 | 96.23 Neigh | 0.036623 | 0.036623 | 0.036623 | 0.0 | 0.80 Comm | 0.035674 | 0.035674 | 0.035674 | 0.0 | 0.78 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.09866 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48283 ave 48283 max 48283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48283 Ave neighs/atom = 416.233 Neighbor list builds = 40 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 : 1005479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005479 -13.499076 -13.499076 -12.456947 -8.331241 5.6613198 -34.700921 -13.499076 0 1005500 -13.499784 -13.499784 0.35208753 1.7449779 -1.0894182 0.40070287 -13.499784 0 1005600 -13.499887 -13.499887 -0.030991346 0.037415396 -0.6245924 0.49420297 -13.499887 0 1005700 -13.499894 -13.499894 0.13827408 -0.085318753 0.53881481 -0.038673809 -13.499894 0 1005800 -13.499896 -13.499896 0.15094408 0.031114333 -0.094567688 0.51628559 -13.499896 0 1005900 -13.499899 -13.499899 -0.005462483 -0.071110216 -0.027731738 0.082454505 -13.499899 0 1006000 -13.499899 -13.499899 -0.00052516275 0.0014478688 -0.0015119255 -0.0015114315 -13.499899 0 1006100 -13.499899 -13.499899 0.0010623814 0.0016475355 0.0010049492 0.00053465965 -13.499899 0 1006200 -13.499899 -13.499899 -4.8831868e-06 -2.2389144e-05 -2.0649698e-05 2.8389282e-05 -13.499899 0 1006300 -13.499899 -13.499899 4.8510795e-06 1.3939798e-05 6.6628785e-06 -6.0494379e-06 -13.499899 0 1006400 -13.499899 -13.499899 -2.9488261e-07 -4.7277351e-06 -2.0101917e-06 5.853279e-06 -13.499899 0 1006500 -13.499899 -13.499899 -1.508562e-08 3.983627e-08 4.1242877e-08 -1.2633601e-07 -13.499899 0 1006542 -13.499899 -13.499899 2.8655904e-08 3.1116692e-08 2.8081514e-08 2.6769507e-08 -13.499899 0 Loop time of 6.95492 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4990756566 -13.4998988621 -13.4998988621 Force two-norm initial, final = 0.119483 1.9631e-10 Force max component initial, final = 0.112453 1.00795e-10 Final line search alpha, max atom move = 0.5 5.03973e-11 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7114 | 6.7114 | 6.7114 | 0.0 | 96.50 Neigh | 0.03666 | 0.03666 | 0.03666 | 0.0 | 0.53 Comm | 0.053448 | 0.053448 | 0.053448 | 0.0 | 0.77 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.02 Other | | 0.152 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48331 ave 48331 max 48331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48331 Ave neighs/atom = 416.647 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006542 -13.505394 -13.505394 -8.4264216 -10.408433 8.0529857 -22.923818 -13.505394 0 1006600 -13.505738 -13.505738 -0.24801787 -0.39365706 0.10291102 -0.45330758 -13.505738 0 1006700 -13.505754 -13.505754 0.031979282 -0.03996567 0.049865479 0.086038037 -13.505754 0 1006800 -13.505754 -13.505754 -0.018119268 -0.0065439734 -0.021231141 -0.026582689 -13.505754 0 1006900 -13.505754 -13.505754 0.0024796999 0.0049134557 -0.0004164935 0.0029421375 -13.505754 0 1007000 -13.505754 -13.505754 -0.00024060015 -0.00069154187 0.00029479305 -0.00032505165 -13.505754 0 1007100 -13.505754 -13.505754 -0.00011861794 -0.00015700216 -3.2658648e-05 -0.00016619302 -13.505754 0 1007182 -13.505754 -13.505754 3.8521513e-06 2.1306197e-06 1.5596416e-05 -6.1705814e-06 -13.505754 0 Loop time of 4.19939 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5053943063 -13.505753815 -13.505753815 Force two-norm initial, final = 0.0870891 5.49303e-08 Force max component initial, final = 0.074255 5.04948e-08 Final line search alpha, max atom move = 1 5.04948e-08 Iterations, force evaluations = 640 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0416 | 4.0416 | 4.0416 | 0.0 | 96.24 Neigh | 0.033115 | 0.033115 | 0.033115 | 0.0 | 0.79 Comm | 0.032805 | 0.032805 | 0.032805 | 0.0 | 0.78 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.02 Other | | 0.09114 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 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 : 1007182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007182 -13.507876 -13.507876 -3.7221467 -12.087866 10.08045 -9.1590246 -13.507876 0 1007200 -13.507929 -13.507929 -0.064522397 -0.014095147 -0.022770108 -0.15670194 -13.507929 0 1007300 -13.507935 -13.507935 -0.080325631 -0.060036122 0.098506805 -0.27944758 -13.507935 0 1007400 -13.507935 -13.507935 0.046335444 0.082016394 0.024020482 0.032969455 -13.507935 0 1007500 -13.507935 -13.507935 -0.0060368556 0.018649486 -0.044871322 0.0081112697 -13.507935 0 1007600 -13.507935 -13.507935 -0.02067086 -0.031619486 -0.051074078 0.020680985 -13.507935 0 1007700 -13.507935 -13.507935 0.0040358493 0.0062412756 0.0046609982 0.0012052742 -13.507935 0 1007800 -13.507935 -13.507935 -0.0085158784 -0.011265625 -0.013143804 -0.0011382055 -13.507935 0 1007900 -13.507935 -13.507935 -0.00038844937 -0.00023942856 -0.00069139167 -0.00023452789 -13.507935 0 1008000 -13.507935 -13.507935 -5.8146443e-05 -3.4184649e-05 -4.2398246e-05 -9.7856433e-05 -13.507935 0 1008100 -13.507935 -13.507935 -0.00010971744 -0.00015797915 -1.6756296e-05 -0.00015441688 -13.507935 0 1008200 -13.507935 -13.507935 -1.2034645e-05 -2.2979632e-05 -4.2868319e-06 -8.8374706e-06 -13.507935 0 1008289 -13.507935 -13.507935 6.2998347e-08 7.9099049e-08 6.8399189e-08 4.1496802e-08 -13.507935 0 Loop time of 7.21854 on 1 procs for 1107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5078757996 -13.5079353217 -13.5079353217 Force two-norm initial, final = 0.0592856 5.20257e-10 Force max component initial, final = 0.0391441 2.56179e-10 Final line search alpha, max atom move = 0.5 1.2809e-10 Iterations, force evaluations = 1107 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0032 | 7.0032 | 7.0032 | 0.0 | 97.02 Neigh | 0.0033531 | 0.0033531 | 0.0033531 | 0.0 | 0.05 Comm | 0.052897 | 0.052897 | 0.052897 | 0.0 | 0.73 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.02 Other | | 0.1576 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 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 : 1008289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008289 -13.506749 -13.506749 1.9622931 -11.180938 12.140797 4.9270202 -13.506749 0 1008300 -13.50677 -13.50677 -2.3189757 -2.1649152 -2.9166573 -1.8753546 -13.50677 0 1008400 -13.506774 -13.506774 -0.032993971 -0.027606469 -0.039702591 -0.031672854 -13.506774 0 1008500 -13.506774 -13.506774 0.0025725673 0.0015818367 -0.0025090927 0.0086449579 -13.506774 0 1008600 -13.506774 -13.506774 0.0051780221 0.012457403 0.0091411638 -0.0060645009 -13.506774 0 1008700 -13.506774 -13.506774 0.00057742423 0.0001477705 0.00042912375 0.0011553784 -13.506774 0 1008800 -13.506774 -13.506774 0.00027438721 5.3529928e-05 7.6330835e-05 0.00069330085 -13.506774 0 1008900 -13.506774 -13.506774 1.175936e-06 -5.1092045e-06 7.6503545e-06 9.8665812e-07 -13.506774 0 1008995 -13.506774 -13.506774 2.120579e-10 -4.0222538e-10 1.5789555e-09 -5.4055638e-10 -13.506774 0 Loop time of 4.72177 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5067492574 -13.5067739358 -13.5067739358 Force two-norm initial, final = 0.0558767 3.60924e-10 Force max component initial, final = 0.0393111 6.69046e-11 Final line search alpha, max atom move = 0.5 3.34523e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5773 | 4.5773 | 4.5773 | 0.0 | 96.94 Neigh | 0.0049689 | 0.0049689 | 0.0049689 | 0.0 | 0.11 Comm | 0.034925 | 0.034925 | 0.034925 | 0.0 | 0.74 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.02 Other | | 0.1036 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 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 : 1008995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008995 -13.503212 -13.503212 5.8883668 -9.8127561 12.413874 15.063982 -13.503212 0 1009000 -13.503281 -13.503281 -9.1202639 -27.044364 3.9765459 -4.2929737 -13.503281 0 1009100 -13.503349 -13.503349 -0.079470745 0.01756476 -0.069430886 -0.18654611 -13.503349 0 1009200 -13.503349 -13.503349 0.032199633 -0.099869505 0.0053938089 0.1910746 -13.503349 0 1009300 -13.50335 -13.50335 -0.028557902 -0.051471036 -0.056480685 0.022278014 -13.50335 0 1009400 -13.50335 -13.50335 -0.023166644 -0.025827538 -0.015471778 -0.028200615 -13.50335 0 1009500 -13.50335 -13.50335 0.0018788829 0.0035741748 0.0020107085 5.1765318e-05 -13.50335 0 1009600 -13.50335 -13.50335 0.00025335111 0.00033976725 -0.00018089875 0.00060118483 -13.50335 0 1009700 -13.50335 -13.50335 -1.6247412e-09 2.2125362e-08 -1.8487019e-09 -2.5150884e-08 -13.50335 0 1009701 -13.50335 -13.50335 -1.6247412e-09 2.2125362e-08 -1.8487019e-09 -2.5150884e-08 -13.50335 0 Loop time of 4.69118 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5032117434 -13.503349826 -13.503349826 Force two-norm initial, final = 0.0714787 1.55002e-08 Force max component initial, final = 0.048779 2.88486e-09 Final line search alpha, max atom move = 0.5 1.44243e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5379 | 4.5379 | 4.5379 | 0.0 | 96.73 Neigh | 0.014479 | 0.014479 | 0.014479 | 0.0 | 0.31 Comm | 0.035267 | 0.035267 | 0.035267 | 0.0 | 0.75 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.02 Other | | 0.1026 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 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 : 1009701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009701 -13.49863 -13.49863 7.5798443 -8.5603754 11.474713 19.825195 -13.49863 0 1009800 -13.498855 -13.498855 0.1587231 0.40872182 -0.19878304 0.26623053 -13.498855 0 1009900 -13.498857 -13.498857 0.0030344313 -0.036128797 0.021867524 0.023364568 -13.498857 0 1010000 -13.498857 -13.498857 -0.0054367608 0.0019887752 -0.0096724782 -0.0086265795 -13.498857 0 1010100 -13.498857 -13.498857 0.006293294 0.0012906382 0.010711815 0.0068774284 -13.498857 0 1010200 -13.498857 -13.498857 2.7459294e-05 5.5534381e-05 -8.0084867e-05 0.00010692837 -13.498857 0 1010300 -13.498857 -13.498857 4.9723438e-06 1.2383395e-05 -7.7722321e-06 1.0305869e-05 -13.498857 0 1010388 -13.498857 -13.498857 3.2926395e-07 1.7344761e-06 -4.9405507e-08 -6.9727872e-07 -13.498857 0 Loop time of 4.56424 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4986300893 -13.4988568686 -13.4988568686 Force two-norm initial, final = 0.0803436 6.09612e-09 Force max component initial, final = 0.0642076 5.61979e-09 Final line search alpha, max atom move = 1 5.61979e-09 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.41 | 4.41 | 4.41 | 0.0 | 96.62 Neigh | 0.020508 | 0.020508 | 0.020508 | 0.0 | 0.45 Comm | 0.03404 | 0.03404 | 0.03404 | 0.0 | 0.75 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.02 Other | | 0.09882 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1010388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010388 -13.493997 -13.493997 7.5470391 -7.1008587 9.7014189 20.040557 -13.493997 0 1010400 -13.494184 -13.494184 -4.9054418 -8.9336685 -3.4231792 -2.3594778 -13.494184 0 1010500 -13.494231 -13.494231 0.081909451 0.085636045 0.095841263 0.064251045 -13.494231 0 1010600 -13.494232 -13.494232 -0.019672691 -0.026855868 0.023955961 -0.056118165 -13.494232 0 1010700 -13.494232 -13.494232 -0.0046833761 0.0045611764 -0.014293453 -0.0043178521 -13.494232 0 1010800 -13.494232 -13.494232 -0.001878539 -0.0015548489 -0.0021040158 -0.0019767524 -13.494232 0 1010900 -13.494232 -13.494232 -2.3496785e-05 -0.0002662931 -0.0001852052 0.00038100795 -13.494232 0 Loop time of 3.33506 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4939968609 -13.4942317127 -13.4942317127 Force two-norm initial, final = 0.076973 1.86215e-06 Force max component initial, final = 0.0649194 1.23417e-06 Final line search alpha, max atom move = 1 1.23417e-06 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.216 | 3.216 | 3.216 | 0.0 | 96.43 Neigh | 0.021012 | 0.021012 | 0.021012 | 0.0 | 0.63 Comm | 0.025509 | 0.025509 | 0.025509 | 0.0 | 0.76 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.02 Other | | 0.07186 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1010900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010900 -13.489911 -13.489911 6.9441539 -5.4042251 8.060923 18.175764 -13.489911 0 1011000 -13.490099 -13.490099 -0.050271821 -0.015456344 -0.0968643 -0.038494819 -13.490099 0 1011100 -13.490099 -13.490099 -0.042923714 -0.13595765 -0.0076255484 0.014812051 -13.490099 0 1011200 -13.4901 -13.4901 -0.0023550134 -0.015224969 0.0011572627 0.0070026659 -13.4901 0 1011300 -13.4901 -13.4901 -0.00096589922 -0.00039358 0.00085023835 -0.003354356 -13.4901 0 1011400 -13.4901 -13.4901 0.00030305852 0.00070115544 0.0002258051 -1.7784992e-05 -13.4901 0 1011500 -13.4901 -13.4901 1.0294663e-07 -3.3947031e-07 9.3445027e-08 5.5486517e-07 -13.4901 0 1011600 -13.4901 -13.4901 -5.531e-07 -3.8662103e-07 -7.8394327e-07 -4.887357e-07 -13.4901 0 1011618 -13.4901 -13.4901 4.9994938e-11 -6.9344724e-09 -6.0363745e-09 1.3120832e-08 -13.4901 0 Loop time of 4.69563 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4899106081 -13.4900995494 -13.4900995494 Force two-norm initial, final = 0.0679065 6.61282e-11 Force max component initial, final = 0.0588919 4.25116e-11 Final line search alpha, max atom move = 0.5 2.12558e-11 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5443 | 4.5443 | 4.5443 | 0.0 | 96.78 Neigh | 0.013468 | 0.013468 | 0.013468 | 0.0 | 0.29 Comm | 0.034942 | 0.034942 | 0.034942 | 0.0 | 0.74 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.02 Other | | 0.1019 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 15 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 : 1011618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011618 -13.486714 -13.486714 5.4182052 -3.7589766 5.7419482 14.271644 -13.486714 0 1011700 -13.486827 -13.486827 -0.29958096 -0.42374489 -0.64136998 0.16637199 -13.486827 0 1011800 -13.48683 -13.48683 -0.18885559 -0.017643911 -0.049704767 -0.49921809 -13.48683 0 1011900 -13.486831 -13.486831 -0.085867268 -0.07918006 -0.13759161 -0.040830132 -13.486831 0 1012000 -13.486832 -13.486832 -0.078463578 -0.092065837 -0.22136639 0.078041499 -13.486832 0 1012100 -13.486832 -13.486832 0.00060453664 -0.00056214945 -0.0025413046 0.004917064 -13.486832 0 1012200 -13.486832 -13.486832 0.0020007926 0.0028618676 0.0015433283 0.001597182 -13.486832 0 1012300 -13.486832 -13.486832 0.0005333713 0.0016392035 0.0010825152 -0.0011216048 -13.486832 0 1012331 -13.486832 -13.486832 4.0927759e-05 7.1952014e-05 -4.267412e-05 9.3505383e-05 -13.486832 0 Loop time of 4.70687 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4867144789 -13.4868321567 -13.4868321567 Force two-norm initial, final = 0.0522419 4.93375e-07 Force max component initial, final = 0.0462518 3.03026e-07 Final line search alpha, max atom move = 0.5 1.51513e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5564 | 4.5564 | 4.5564 | 0.0 | 96.80 Neigh | 0.010531 | 0.010531 | 0.010531 | 0.0 | 0.22 Comm | 0.035333 | 0.035333 | 0.035333 | 0.0 | 0.75 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.02 Other | | 0.1036 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1012331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012331 -13.484579 -13.484579 3.6616747 -2.3232224 3.6985008 9.6097458 -13.484579 0 1012400 -13.484631 -13.484631 -0.49063616 -0.44896577 -0.011120956 -1.0118218 -13.484631 0 1012500 -13.484633 -13.484633 0.065467768 0.033894293 0.024284628 0.13822438 -13.484633 0 1012600 -13.484633 -13.484633 -0.011418996 -0.018631712 -0.020282101 0.0046568241 -13.484633 0 1012700 -13.484633 -13.484633 -0.01735458 -0.024828028 -0.02366997 -0.0035657406 -13.484633 0 1012800 -13.484633 -13.484633 0.0016728548 -0.0024080879 -0.0016210171 0.0090476696 -13.484633 0 1012900 -13.484633 -13.484633 0.00076051688 0.00082999731 0.0008416826 0.00060987073 -13.484633 0 1013000 -13.484633 -13.484633 -1.1402696e-07 4.2313809e-05 3.8733211e-05 -8.1389101e-05 -13.484633 0 1013035 -13.484633 -13.484633 -1.9289897e-06 -1.1299612e-06 -3.7842959e-07 -4.2785782e-06 -13.484633 0 Loop time of 4.6131 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4845791296 -13.4846328223 -13.4846328223 Force two-norm initial, final = 0.0348348 5.63939e-08 Force max component initial, final = 0.0311487 1.38682e-08 Final line search alpha, max atom move = 0.5 6.93411e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.47 | 4.47 | 4.47 | 0.0 | 96.90 Neigh | 0.006201 | 0.006201 | 0.006201 | 0.0 | 0.13 Comm | 0.03462 | 0.03462 | 0.03462 | 0.0 | 0.75 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.02 Other | | 0.1013 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1013035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013035 -13.483585 -13.483585 1.6197298 -1.3228058 1.6920583 4.4899369 -13.483585 0 1013100 -13.483597 -13.483597 -0.0082320576 -0.13901802 0.15446072 -0.040138867 -13.483597 0 1013200 -13.483597 -13.483597 0.027729121 0.00306863 0.05112645 0.028992284 -13.483597 0 1013300 -13.483597 -13.483597 0.00034728248 0.00058078054 -0.00095906539 0.0014201323 -13.483597 0 1013379 -13.483597 -13.483597 0.00040862931 0.00040067374 0.00047717575 0.00034803843 -13.483597 0 Loop time of 2.25366 on 1 procs for 344 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 = -13.483584821 -13.4835968388 -13.4835968388 Force two-norm initial, final = 0.0164239 2.73866e-06 Force max component initial, final = 0.0145552 1.54695e-06 Final line search alpha, max atom move = 1 1.54695e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1828 | 2.1828 | 2.1828 | 0.0 | 96.85 Neigh | 0.0040011 | 0.0040011 | 0.0040011 | 0.0 | 0.18 Comm | 0.016937 | 0.016937 | 0.016937 | 0.0 | 0.75 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.02 Other | | 0.04954 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 1013379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013379 -13.483761 -13.483761 -0.30948682 0.031491648 -0.26599218 -0.69395993 -13.483761 0 1013400 -13.483761 -13.483761 -0.011110524 0.017523917 -0.044703611 -0.0061518785 -13.483761 0 1013500 -13.483761 -13.483761 0.019931225 0.01637626 0.040181889 0.0032355243 -13.483761 0 1013600 -13.483761 -13.483761 -0.010756424 -0.024357666 -0.014044437 0.0061328313 -13.483761 0 1013700 -13.483761 -13.483761 -0.00040986716 -0.0012618643 -0.00073046929 0.00076273208 -13.483761 0 1013782 -13.483761 -13.483761 -3.0690386e-06 -7.4061797e-06 5.7620956e-06 -7.5630318e-06 -13.483761 0 Loop time of 2.57599 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4837610186 -13.4837612729 -13.4837612729 Force two-norm initial, final = 0.00244894 5.6963e-07 Force max component initial, final = 0.00224977 1.13008e-07 Final line search alpha, max atom move = 0.5 5.65042e-08 Iterations, force evaluations = 403 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4997 | 2.4997 | 2.4997 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019036 | 0.019036 | 0.019036 | 0.0 | 0.74 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.02 Other | | 0.05673 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013782 -13.485107 -13.485107 -2.1182353 1.4836844 -2.1450943 -5.6932961 -13.485107 0 1013800 -13.485124 -13.485124 0.64954995 0.62372275 0.82439779 0.5005293 -13.485124 0 1013900 -13.485126 -13.485126 -0.01575211 -0.017905593 -0.013984533 -0.015366204 -13.485126 0 1014000 -13.485126 -13.485126 -0.0031362312 -0.00072199434 -0.0054805165 -0.0032061828 -13.485126 0 1014100 -13.485126 -13.485126 -0.0011737595 0.0018042344 -0.0027366671 -0.0025888457 -13.485126 0 1014200 -13.485126 -13.485126 0.00037249155 0.00032513233 0.0003346129 0.00045772943 -13.485126 0 1014300 -13.485126 -13.485126 0.00040043412 0.0005977775 0.00054421378 5.9311074e-05 -13.485126 0 1014400 -13.485126 -13.485126 -2.9528101e-06 1.9197028e-05 1.2668593e-05 -4.0724051e-05 -13.485126 0 1014488 -13.485126 -13.485126 -3.2321782e-09 -1.113532e-06 1.1838781e-06 -8.004262e-08 -13.485126 0 Loop time of 4.52132 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4851066793 -13.485126266 -13.485126266 Force two-norm initial, final = 0.0206567 2.49412e-08 Force max component initial, final = 0.018457 5.11476e-09 Final line search alpha, max atom move = 0.5 2.55738e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3774 | 4.3774 | 4.3774 | 0.0 | 96.82 Neigh | 0.0087531 | 0.0087531 | 0.0087531 | 0.0 | 0.19 Comm | 0.034099 | 0.034099 | 0.034099 | 0.0 | 0.75 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.02 Other | | 0.1001 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 1014488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014488 -13.487579 -13.487579 -3.9017519 2.7179612 -4.0061732 -10.417044 -13.487579 0 1014500 -13.487633 -13.487633 -0.93952569 -1.4431665 -0.32923343 -1.0461772 -13.487633 0 1014600 -13.487645 -13.487645 0.0021150772 0.0276371 -0.007381626 -0.013910242 -13.487645 0 1014700 -13.487645 -13.487645 0.0099901084 -0.0014933437 0.010675686 0.020787983 -13.487645 0 1014800 -13.487645 -13.487645 0.00052344934 -0.026205111 0.016529744 0.011245715 -13.487645 0 1014900 -13.487645 -13.487645 0.033073627 0.024650966 0.0019222489 0.072647666 -13.487645 0 1015000 -13.487645 -13.487645 -0.0028868719 -0.0021035684 -0.00082174024 -0.005735307 -13.487645 0 1015100 -13.487645 -13.487645 3.4050265e-06 3.7320985e-06 2.8969911e-06 3.5859898e-06 -13.487645 0 1015194 -13.487645 -13.487645 2.6797845e-10 -1.8002849e-08 3.1220198e-10 1.8494582e-08 -13.487645 0 Loop time of 4.59707 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4875791017 -13.4876448456 -13.4876448456 Force two-norm initial, final = 0.0378862 8.16322e-10 Force max component initial, final = 0.0337685 1.74716e-10 Final line search alpha, max atom move = 0.5 8.73579e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4509 | 4.4509 | 4.4509 | 0.0 | 96.82 Neigh | 0.0094211 | 0.0094211 | 0.0094211 | 0.0 | 0.20 Comm | 0.034547 | 0.034547 | 0.034547 | 0.0 | 0.75 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.02 Other | | 0.1012 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 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 : 1015194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015194 -13.491065 -13.491065 -5.4818687 3.8536269 -5.8215871 -14.477646 -13.491065 0 1015200 -13.49115 -13.49115 -3.8369668 -2.8397775 -5.9156396 -2.7554833 -13.49115 0 1015300 -13.491192 -13.491192 -0.1285981 -0.18986529 -0.20481141 0.0088823979 -13.491192 0 1015400 -13.491193 -13.491193 -0.035026562 -0.036480406 0.025474826 -0.094074107 -13.491193 0 1015500 -13.491194 -13.491194 -0.035518541 -0.04464686 -0.10397796 0.042069197 -13.491194 0 1015600 -13.491195 -13.491195 0.017519531 0.022059428 0.034734637 -0.0042354719 -13.491195 0 1015700 -13.491195 -13.491195 -0.011636078 -0.017134258 -0.012694475 -0.0050795015 -13.491195 0 1015800 -13.491195 -13.491195 0.00383918 0.0035194969 0.0041599491 0.0038380939 -13.491195 0 1015900 -13.491195 -13.491195 0.00068935627 0.0013859779 -0.00013307812 0.00081516898 -13.491195 0 1015992 -13.491195 -13.491195 0.00059406945 0.00012035619 0.0019671122 -0.00030526006 -13.491195 0 Loop time of 5.21043 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 = -13.4910652221 -13.4911949767 -13.4911949767 Force two-norm initial, final = 0.0530018 6.5396e-06 Force max component initial, final = 0.0469255 6.37496e-06 Final line search alpha, max atom move = 1 6.37496e-06 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0366 | 5.0366 | 5.0366 | 0.0 | 96.66 Neigh | 0.020271 | 0.020271 | 0.020271 | 0.0 | 0.39 Comm | 0.039058 | 0.039058 | 0.039058 | 0.0 | 0.75 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.02 Other | | 0.1135 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 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 : 1015992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015992 -13.49535 -13.49535 -6.4920139 5.339141 -7.5227435 -17.292439 -13.49535 0 1016000 -13.495477 -13.495477 1.1425865 0.48932249 0.92863375 2.0098031 -13.495477 0 1016100 -13.495541 -13.495541 -0.06804367 -0.18453356 0.058223711 -0.077821161 -13.495541 0 1016200 -13.495541 -13.495541 0.06265921 0.03167845 0.091624261 0.064674921 -13.495541 0 1016300 -13.495541 -13.495541 0.067146363 0.047864854 0.075949829 0.077624405 -13.495541 0 1016400 -13.495541 -13.495541 -0.0084989569 -0.10364048 0.016487821 0.061655792 -13.495541 0 1016500 -13.495541 -13.495541 -0.0014551206 0.019202463 -0.0083960254 -0.015171799 -13.495541 0 1016600 -13.495541 -13.495541 -0.0011794289 -0.011369172 0.002764092 0.0050667927 -13.495541 0 1016700 -13.495541 -13.495541 -4.9226583e-06 2.1645684e-05 4.5232628e-06 -4.0936921e-05 -13.495541 0 1016800 -13.495541 -13.495541 -0.0001061538 -0.00018538784 -6.5569203e-05 -6.7504358e-05 -13.495541 0 1016900 -13.495541 -13.495541 2.424735e-05 4.8883055e-05 -1.3672799e-05 3.7531792e-05 -13.495541 0 1017000 -13.495541 -13.495541 3.7305267e-07 7.9714813e-07 -6.7010165e-08 3.8902005e-07 -13.495541 0 1017055 -13.495541 -13.495541 -1.6434417e-10 -3.719617e-10 1.2664913e-10 -2.4771994e-10 -13.495541 0 Loop time of 6.86043 on 1 procs for 1063 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.495349764 -13.4955413581 -13.4955413581 Force two-norm initial, final = 0.0646049 2.95797e-11 Force max component initial, final = 0.0560387 7.53161e-12 Final line search alpha, max atom move = 0.5 3.7658e-12 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6405 | 6.6405 | 6.6405 | 0.0 | 96.79 Neigh | 0.019383 | 0.019383 | 0.019383 | 0.0 | 0.28 Comm | 0.05116 | 0.05116 | 0.05116 | 0.0 | 0.75 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.02 Other | | 0.148 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 1017055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017055 -13.500028 -13.500028 -6.9615527 6.8117893 -9.1600376 -18.53641 -13.500028 0 1017100 -13.500245 -13.500245 -1.0865799 1.622432 -0.68616643 -4.1960054 -13.500245 0 1017200 -13.500253 -13.500253 0.007853505 0.011030384 0.018536921 -0.0060067902 -13.500253 0 1017300 -13.500253 -13.500253 0.026890264 0.030421738 0.042881989 0.0073670648 -13.500253 0 1017400 -13.500253 -13.500253 0.00022262892 0.0011041842 0.00043705026 -0.00087334771 -13.500253 0 1017408 -13.500253 -13.500253 -5.8282916e-05 -1.9251109e-05 -2.5181404e-05 -0.00013041624 -13.500253 0 Loop time of 2.32568 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5000283517 -13.5002533472 -13.5002533472 Force two-norm initial, final = 0.0716772 7.98948e-07 Force max component initial, final = 0.0600571 4.22565e-07 Final line search alpha, max atom move = 0.5 2.11283e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2343 | 2.2343 | 2.2343 | 0.0 | 96.07 Neigh | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.94 Comm | 0.018552 | 0.018552 | 0.018552 | 0.0 | 0.80 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.00 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.02 Other | | 0.05049 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 1017408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017408 -13.504431 -13.504431 -6.5659388 8.3139903 -10.542197 -17.46961 -13.504431 0 1017500 -13.504629 -13.504629 -0.1234083 -0.3061782 0.23894813 -0.30299483 -13.504629 0 1017600 -13.50463 -13.50463 0.026304007 0.023482723 0.023480304 0.031948994 -13.50463 0 1017700 -13.50463 -13.50463 -0.0077342035 -0.014155088 -0.0044233357 -0.0046241871 -13.50463 0 1017800 -13.50463 -13.50463 -0.035285478 -0.040615877 -0.027027959 -0.038212599 -13.50463 0 1017900 -13.50463 -13.50463 0.00039383431 -0.00039805846 0.00032422416 0.0012553372 -13.50463 0 1018000 -13.50463 -13.50463 -3.1937529e-05 4.4572596e-05 2.5119505e-05 -0.00016550469 -13.50463 0 1018100 -13.50463 -13.50463 -1.0198719e-06 -1.9069035e-06 -2.2470589e-06 1.0943466e-06 -13.50463 0 1018200 -13.50463 -13.50463 9.8831554e-07 1.0247846e-06 1.2610045e-06 6.7915758e-07 -13.50463 0 1018231 -13.50463 -13.50463 -3.0589344e-07 -3.5314762e-07 -2.5271592e-07 -3.1181679e-07 -13.50463 0 Loop time of 5.41357 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5044307837 -13.5046299776 -13.5046299776 Force two-norm initial, final = 0.0723539 1.73453e-09 Force max component initial, final = 0.0565879 1.14343e-09 Final line search alpha, max atom move = 1 1.14343e-09 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.243 | 5.243 | 5.243 | 0.0 | 96.85 Neigh | 0.010066 | 0.010066 | 0.010066 | 0.0 | 0.19 Comm | 0.040526 | 0.040526 | 0.040526 | 0.0 | 0.75 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.02 Other | | 0.1189 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 1018231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018231 -13.507551 -13.507551 -4.5129232 9.8263914 -11.459989 -11.905172 -13.507551 0 1018300 -13.507645 -13.507645 -0.1305885 0.52554293 -0.50772427 -0.40958414 -13.507645 0 1018400 -13.50765 -13.50765 0.083438073 0.10314395 -0.17249224 0.31966251 -13.50765 0 1018500 -13.507651 -13.507651 0.015015703 0.083125071 -0.028228104 -0.0098498574 -13.507651 0 1018600 -13.507651 -13.507651 -0.0014678354 0.0064746671 -0.0099212751 -0.00095689829 -13.507651 0 1018700 -13.507651 -13.507651 0.0076435742 0.0057456373 0.029548225 -0.01236314 -13.507651 0 1018800 -13.507651 -13.507651 0.0010551855 -0.00095556348 0.0018612646 0.0022598554 -13.507651 0 1018900 -13.507651 -13.507651 0.00015219186 0.00011290911 6.1145485e-05 0.000282521 -13.507651 0 1018937 -13.507651 -13.507651 1.7366104e-08 -1.6820926e-07 5.380118e-07 -3.1770422e-07 -13.507651 0 Loop time of 4.61361 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5075508828 -13.5076509457 -13.5076509457 Force two-norm initial, final = 0.0628144 4.84063e-08 Force max component initial, final = 0.0385553 1.02839e-08 Final line search alpha, max atom move = 0.5 5.14195e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4682 | 4.4682 | 4.4682 | 0.0 | 96.85 Neigh | 0.0093935 | 0.0093935 | 0.0093935 | 0.0 | 0.20 Comm | 0.034621 | 0.034621 | 0.034621 | 0.0 | 0.75 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.00 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.02 Other | | 0.1005 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 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 : 1018937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018937 -13.508082 -13.508082 -0.63875355 11.365608 -11.495746 -1.7861232 -13.508082 0 1019000 -13.508094 -13.508094 -0.0063272797 -0.0084827549 -0.012242946 0.0017438621 -13.508094 0 1019100 -13.508094 -13.508094 -0.012060845 0.023794376 -0.041171946 -0.018804967 -13.508094 0 1019200 -13.508094 -13.508094 -0.00061147349 -0.0010409568 -0.00070751331 -8.5950371e-05 -13.508094 0 1019300 -13.508094 -13.508094 -0.0013421831 -0.0051205575 0.0019018312 -0.00080782307 -13.508094 0 1019400 -13.508094 -13.508094 -0.00038728259 -0.001693763 -0.00023946297 0.0007713782 -13.508094 0 1019439 -13.508094 -13.508094 -0.00016246918 1.7461585e-05 -3.5723662e-05 -0.00046914547 -13.508094 0 Loop time of 3.35599 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 = -13.5080821206 -13.5080940592 -13.5080940592 Force two-norm initial, final = 0.0526792 1.53945e-06 Force max component initial, final = 0.0372242 1.51914e-06 Final line search alpha, max atom move = 1 1.51914e-06 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2573 | 3.2573 | 3.2573 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024679 | 0.024679 | 0.024679 | 0.0 | 0.74 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.02 Other | | 0.07334 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019439 -13.504903 -13.504903 4.8922365 12.128319 -10.400323 12.948714 -13.504903 0 1019500 -13.505011 -13.505011 -0.067104487 -1.0333242 0.0074734691 0.82453731 -13.505011 0 1019600 -13.505012 -13.505012 -0.021503394 -0.036068116 -0.034814156 0.0063720906 -13.505012 0 1019700 -13.505012 -13.505012 -0.0121559 -0.013831 -0.0087324423 -0.013904259 -13.505012 0 1019800 -13.505012 -13.505012 0.0025559474 0.0024875988 0.0026477135 0.0025325299 -13.505012 0 1019900 -13.505012 -13.505012 -0.0054554847 0.0060852765 -0.011944372 -0.010507359 -13.505012 0 1020000 -13.505012 -13.505012 3.2448006e-05 -3.715322e-06 -4.0335655e-05 0.00014139499 -13.505012 0 1020052 -13.505012 -13.505012 -0.00018612191 -0.00018363498 -0.00021904796 -0.00015568278 -13.505012 0 Loop time of 4.02695 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5049031338 -13.5050124983 -13.5050124983 Force two-norm initial, final = 0.0672078 1.06749e-06 Force max component initial, final = 0.0419282 7.09565e-07 Final line search alpha, max atom move = 1 7.09565e-07 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9044 | 3.9044 | 3.9044 | 0.0 | 96.96 Neigh | 0.0036318 | 0.0036318 | 0.0036318 | 0.0 | 0.09 Comm | 0.029868 | 0.029868 | 0.029868 | 0.0 | 0.74 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.02 Other | | 0.08823 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 1020052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020052 -13.497774 -13.497774 11.088132 11.681817 -8.5753447 30.157923 -13.497774 0 1020100 -13.498243 -13.498243 1.3827789 1.8904679 1.1836893 1.0741795 -13.498243 0 1020200 -13.498284 -13.498284 0.32682312 -0.0062205466 0.13113716 0.85555274 -13.498284 0 1020300 -13.498286 -13.498286 -0.018394274 -0.013072942 -0.024343951 -0.01776593 -13.498286 0 1020400 -13.498286 -13.498286 -0.001528961 -0.0046607744 0.0014543576 -0.0013804661 -13.498286 0 1020500 -13.498286 -13.498286 -0.00092474154 -0.0012575408 -0.00077403907 -0.00074264477 -13.498286 0 1020600 -13.498286 -13.498286 0.0019989942 0.0040580731 0.0021119188 -0.00017300936 -13.498286 0 1020687 -13.498286 -13.498286 -0.00012761464 0.00020930273 -0.00015433195 -0.00043781471 -13.498286 0 Loop time of 4.13867 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4977736835 -13.4982859018 -13.4982859018 Force two-norm initial, final = 0.110343 1.65142e-06 Force max component initial, final = 0.0976657 1.41771e-06 Final line search alpha, max atom move = 1 1.41771e-06 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9714 | 3.9714 | 3.9714 | 0.0 | 95.96 Neigh | 0.042202 | 0.042202 | 0.042202 | 0.0 | 1.02 Comm | 0.033239 | 0.033239 | 0.033239 | 0.0 | 0.80 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.02 Other | | 0.09096 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 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 : 1020687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020687 -13.487671 -13.487671 16.050886 9.7418109 -6.3142164 44.725063 -13.487671 0 1020700 -13.488531 -13.488531 -0.4857561 1.839685 0.075997026 -3.3729503 -13.488531 0 1020800 -13.488731 -13.488731 -1.1213891 -0.32035455 -0.72823847 -2.3155743 -13.488731 0 1020900 -13.488736 -13.488736 0.10396422 0.067699259 0.18294896 0.061244432 -13.488736 0 1021000 -13.488737 -13.488737 -0.10724199 -0.040739001 0.04632303 -0.32730998 -13.488737 0 1021100 -13.488737 -13.488737 -0.088974312 -0.14143099 -0.035660478 -0.089831463 -13.488737 0 1021200 -13.488737 -13.488737 -0.0010977735 -0.00068100152 -0.00021554124 -0.0023967779 -13.488737 0 1021300 -13.488737 -13.488737 -0.0012556889 -0.00052027333 -0.0012043179 -0.0020424756 -13.488737 0 1021380 -13.488737 -13.488737 4.2592301e-06 1.296482e-06 7.1020801e-06 4.3791282e-06 -13.488737 0 Loop time of 4.58533 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4876713336 -13.4887374651 -13.4887374651 Force two-norm initial, final = 0.152851 1.20196e-07 Force max component initial, final = 0.144888 3.18727e-08 Final line search alpha, max atom move = 0.5 1.59363e-08 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4155 | 4.4155 | 4.4155 | 0.0 | 96.30 Neigh | 0.034498 | 0.034498 | 0.034498 | 0.0 | 0.75 Comm | 0.035283 | 0.035283 | 0.035283 | 0.0 | 0.77 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.02 Other | | 0.09909 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 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 : 1021380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021380 -13.47614 -13.47614 19.287353 7.2271671 -4.1407797 54.775671 -13.47614 0 1021400 -13.477459 -13.477459 -1.0268002 -3.6987914 -0.017873222 0.63626393 -13.477459 0 1021500 -13.477645 -13.477645 0.46731329 0.95413762 1.3844516 -0.93664938 -13.477645 0 1021600 -13.477649 -13.477649 -0.19295954 -0.20167709 -0.26304394 -0.11415758 -13.477649 0 1021700 -13.477649 -13.477649 0.16148331 0.06907748 0.26380989 0.15156256 -13.477649 0 1021800 -13.477649 -13.477649 0.01358681 0.013854851 0.01370174 0.013203838 -13.477649 0 1021900 -13.477649 -13.477649 -0.0017095973 -0.0053104666 -0.0056813582 0.0058630329 -13.477649 0 1022000 -13.477649 -13.477649 -0.0029961377 -0.0017831769 -0.0014928619 -0.0057123742 -13.477649 0 1022100 -13.477649 -13.477649 -9.7506693e-07 -0.003415629 0.0039993526 -0.0005866488 -13.477649 0 1022200 -13.477649 -13.477649 -2.8144973e-05 -4.7080763e-05 -1.1259223e-05 -2.6094933e-05 -13.477649 0 1022300 -13.477649 -13.477649 1.2800961e-05 5.4396463e-06 1.1722831e-05 2.1240406e-05 -13.477649 0 1022400 -13.477649 -13.477649 2.9014669e-07 5.5461611e-08 9.0803644e-07 -9.3057972e-08 -13.477649 0 1022437 -13.477649 -13.477649 5.6455449e-10 1.2662335e-09 1.6624933e-09 -1.2350633e-09 -13.477649 0 Loop time of 6.84303 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4761398565 -13.4776494229 -13.4776494229 Force two-norm initial, final = 0.183391 3.3227e-10 Force max component initial, final = 0.17753 6.93665e-11 Final line search alpha, max atom move = 0.5 3.46832e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6024 | 6.6024 | 6.6024 | 0.0 | 96.48 Neigh | 0.038502 | 0.038502 | 0.038502 | 0.0 | 0.56 Comm | 0.05226 | 0.05226 | 0.05226 | 0.0 | 0.76 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.02 Other | | 0.1485 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 1022437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022437 -13.46455 -13.46455 20.229507 4.3846817 -2.4984268 58.802266 -13.46455 0 1022500 -13.466163 -13.466163 0.31431249 0.32991438 0.33891203 0.27411107 -13.466163 0 1022600 -13.466222 -13.466222 -0.010204363 -0.041454144 -0.01206588 0.022906934 -13.466222 0 1022700 -13.466222 -13.466222 0.0087688326 0.0065657886 0.0091852791 0.01055543 -13.466222 0 1022800 -13.466222 -13.466222 0.0011544351 0.018440264 0.017517918 -0.032494876 -13.466222 0 1022900 -13.466222 -13.466222 -0.0012370942 -0.0015039814 -0.0011539538 -0.0010533475 -13.466222 0 1022918 -13.466222 -13.466222 1.5840141e-05 5.2671294e-06 2.873161e-05 1.3521685e-05 -13.466222 0 Loop time of 3.09629 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4645502528 -13.4662220264 -13.4662220264 Force two-norm initial, final = 0.195393 1.35745e-07 Force max component initial, final = 0.19069 9.32298e-08 Final line search alpha, max atom move = 0.5 4.66149e-08 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9702 | 2.9702 | 2.9702 | 0.0 | 95.93 Neigh | 0.032869 | 0.032869 | 0.032869 | 0.0 | 1.06 Comm | 0.025205 | 0.025205 | 0.025205 | 0.0 | 0.81 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.02 Other | | 0.06738 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 1022918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022918 -13.453662 -13.453662 19.56313 1.9035649 -1.3890257 58.17485 -13.453662 0 1023000 -13.45522 -13.45522 0.85580961 -0.92846304 1.1650525 2.3308394 -13.45522 0 1023100 -13.455263 -13.455263 0.48087951 0.52896933 0.56247564 0.35119354 -13.455263 0 1023200 -13.455263 -13.455263 0.06299086 0.015993536 0.047772272 0.12520677 -13.455263 0 1023300 -13.455263 -13.455263 0.00095234978 -0.00082493264 -0.0027135877 0.0063955697 -13.455263 0 1023400 -13.455263 -13.455263 -0.0015146231 -0.0040638918 -0.0081334259 0.0076534484 -13.455263 0 1023500 -13.455263 -13.455263 -1.9170964e-05 -2.4887375e-05 -0.00019502856 0.00016240304 -13.455263 0 1023600 -13.455263 -13.455263 -1.0005176e-06 -2.5805045e-06 -1.7343302e-06 1.3132818e-06 -13.455263 0 1023700 -13.455263 -13.455263 1.3310473e-07 -3.4504889e-07 -3.9869648e-07 1.1430596e-06 -13.455263 0 1023800 -13.455263 -13.455263 7.580086e-09 5.7543824e-09 8.0976485e-09 8.888227e-09 -13.455263 0 1023900 -13.455263 -13.455263 3.2038509e-10 3.447185e-10 2.9281116e-10 3.236256e-10 -13.455263 0 1023930 -13.455263 -13.455263 2.018012e-11 7.894303e-11 -5.4022204e-11 3.5619534e-11 -13.455263 0 Loop time of 6.62434 on 1 procs for 1012 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4536624772 -13.4552631448 -13.4552631448 Force two-norm initial, final = 0.19277 5.86355e-13 Force max component initial, final = 0.188773 2.56357e-13 Final line search alpha, max atom move = 0.5 1.28178e-13 Iterations, force evaluations = 1012 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3783 | 6.3783 | 6.3783 | 0.0 | 96.29 Neigh | 0.047375 | 0.047375 | 0.047375 | 0.0 | 0.72 Comm | 0.052119 | 0.052119 | 0.052119 | 0.0 | 0.79 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.02 Other | | 0.1453 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 1023930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023930 -13.443856 -13.443856 18.01046 0.087938044 -0.65214006 54.595583 -13.443856 0 1024000 -13.445231 -13.445231 0.064791493 0.57945699 -0.66932185 0.28423934 -13.445231 0 1024100 -13.44525 -13.44525 -0.08483802 -0.13279571 0.19771679 -0.31943515 -13.44525 0 1024200 -13.44525 -13.44525 -0.17379353 -0.30558373 -0.13802029 -0.077776581 -13.44525 0 1024300 -13.445251 -13.445251 -0.060309883 -0.056048615 -0.048998061 -0.075882973 -13.445251 0 1024400 -13.445251 -13.445251 -0.046920275 -0.035239044 -0.030903534 -0.074618245 -13.445251 0 1024500 -13.445251 -13.445251 -0.0090139777 -0.008365928 -0.010414089 -0.0082619163 -13.445251 0 1024600 -13.445251 -13.445251 -0.003435626 -0.0041003756 -0.003358418 -0.0028480843 -13.445251 0 1024700 -13.445251 -13.445251 5.4117512e-05 0.00016179322 0.00046397719 -0.00046341788 -13.445251 0 1024800 -13.445251 -13.445251 0.00030877554 0.0011749056 0.00012053017 -0.00036910917 -13.445251 0 1024874 -13.445251 -13.445251 0.00051434043 0.0009334674 0.0001901326 0.00041942129 -13.445251 0 Loop time of 6.14547 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4438557474 -13.4452510281 -13.4452510281 Force two-norm initial, final = 0.180771 3.39661e-06 Force max component initial, final = 0.177271 3.03314e-06 Final line search alpha, max atom move = 1 3.03314e-06 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9343 | 5.9343 | 5.9343 | 0.0 | 96.56 Neigh | 0.028024 | 0.028024 | 0.028024 | 0.0 | 0.46 Comm | 0.047053 | 0.047053 | 0.047053 | 0.0 | 0.77 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.02 Other | | 0.1349 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1024874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024874 -13.435275 -13.435275 15.981829 -1.0568485 -0.27142846 49.273763 -13.435275 0 1024900 -13.436314 -13.436314 1.9717091 1.2492811 5.2504685 -0.58462228 -13.436314 0 1025000 -13.436401 -13.436401 -0.2518937 -0.74337347 0.40962733 -0.42193495 -13.436401 0 1025100 -13.436405 -13.436405 -0.15496288 -0.23244575 0.14005597 -0.37249886 -13.436405 0 1025200 -13.436406 -13.436406 0.1948832 0.27983341 0.30309047 0.0017257288 -13.436406 0 1025300 -13.436407 -13.436407 -0.022548979 0.053367425 -0.072748199 -0.048266161 -13.436407 0 1025400 -13.436407 -13.436407 -0.031457526 -0.013200357 -0.053331926 -0.027840296 -13.436407 0 1025500 -13.436408 -13.436408 -0.015774499 -0.0071650537 -0.029157527 -0.011000917 -13.436408 0 1025600 -13.436408 -13.436408 0.0014618039 0.0046603157 -0.0083603843 0.0080854802 -13.436408 0 1025700 -13.436408 -13.436408 -1.5475762e-05 0.00047396174 -0.0004376737 -8.2715323e-05 -13.436408 0 1025800 -13.436408 -13.436408 -3.2025361e-07 7.1085603e-06 -1.7469705e-06 -6.3223506e-06 -13.436408 0 1025900 -13.436408 -13.436408 9.9415289e-09 2.6767853e-08 1.8202336e-08 -1.5145602e-08 -13.436408 0 1025938 -13.436408 -13.436408 -8.8830698e-11 -6.33815e-10 -3.2309966e-10 6.9042256e-10 -13.436408 0 Loop time of 6.90492 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4352751213 -13.436407514 -13.436407514 Force two-norm initial, final = 0.163178 7.76964e-12 Force max component initial, final = 0.16009 2.24313e-12 Final line search alpha, max atom move = 0.5 1.12156e-12 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.659 | 6.659 | 6.659 | 0.0 | 96.44 Neigh | 0.039381 | 0.039381 | 0.039381 | 0.0 | 0.57 Comm | 0.053599 | 0.053599 | 0.053599 | 0.0 | 0.78 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.02 Other | | 0.1515 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025938 -13.437077 -13.437077 -1.0884759 -0.25622452 0.39898151 -3.4081847 -13.437077 0 1026000 -13.437083 -13.437083 -0.15847357 -0.15691742 -0.072691905 -0.24581137 -13.437083 0 1026100 -13.437083 -13.437083 0.017041007 0.032089973 -0.012210834 0.031243881 -13.437083 0 1026200 -13.437083 -13.437083 -0.0012194715 -3.3399617e-05 -0.0035469751 -7.8039669e-05 -13.437083 0 1026300 -13.437083 -13.437083 -0.0038928492 -0.0011221439 -0.0070412898 -0.0035151138 -13.437083 0 1026400 -13.437083 -13.437083 -0.00023513472 -0.00011930106 -0.00024272931 -0.0003433738 -13.437083 0 1026463 -13.437083 -13.437083 6.3559636e-07 1.2286781e-06 3.0899313e-07 3.6911782e-07 -13.437083 0 Loop time of 3.44885 on 1 procs for 525 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4370770857 -13.4370833914 -13.4370833914 Force two-norm initial, final = 0.0113898 4.32492e-09 Force max component initial, final = 0.0110794 3.99406e-09 Final line search alpha, max atom move = 1 3.99406e-09 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3452 | 3.3452 | 3.3452 | 0.0 | 97.00 Neigh | 0.0017018 | 0.0017018 | 0.0017018 | 0.0 | 0.05 Comm | 0.025579 | 0.025579 | 0.025579 | 0.0 | 0.74 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.00 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.02 Other | | 0.07568 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026463 -13.428584 -13.428584 13.790244 -1.7635812 0.035750524 43.098563 -13.428584 0 1026500 -13.429405 -13.429405 -0.7537613 -0.99762215 -0.48116541 -0.78249635 -13.429405 0 1026600 -13.429452 -13.429452 0.25384652 0.19546556 0.13087844 0.43519555 -13.429452 0 1026700 -13.429453 -13.429453 -0.070170432 -0.14055372 -0.053888388 -0.016069194 -13.429453 0 1026800 -13.429454 -13.429454 0.0094920497 -0.14541384 0.026642198 0.14724779 -13.429454 0 1026900 -13.429454 -13.429454 -0.010088993 -0.028534036 -0.004766562 0.0030336183 -13.429454 0 1027000 -13.429454 -13.429454 -0.013514455 -0.013558084 -0.023846451 -0.0031388314 -13.429454 0 1027100 -13.429454 -13.429454 -0.00016464443 0.0006091427 -0.00093141326 -0.00017166273 -13.429454 0 1027200 -13.429454 -13.429454 0.00016895634 0.00033621938 -3.638371e-05 0.00020703335 -13.429454 0 1027300 -13.429454 -13.429454 -8.6107363e-06 -3.868749e-05 1.1594796e-05 1.260485e-06 -13.429454 0 1027400 -13.429454 -13.429454 -4.4741288e-05 -3.1024658e-05 -6.8102453e-05 -3.5096751e-05 -13.429454 0 1027500 -13.429454 -13.429454 -4.4068768e-06 1.6101152e-06 -9.0580406e-06 -5.7727048e-06 -13.429454 0 1027520 -13.429454 -13.429454 -2.671705e-09 -1.8570596e-08 -1.2587444e-08 2.3142925e-08 -13.429454 0 Loop time of 6.84703 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4285836557 -13.4294543383 -13.4294543383 Force two-norm initial, final = 0.142815 5.77051e-09 Force max component initial, final = 0.1401 1.0527e-09 Final line search alpha, max atom move = 0.5 5.26348e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.616 | 6.616 | 6.616 | 0.0 | 96.63 Neigh | 0.027106 | 0.027106 | 0.027106 | 0.0 | 0.40 Comm | 0.052368 | 0.052368 | 0.052368 | 0.0 | 0.76 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.02 Other | | 0.1501 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 1027520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027520 -13.422371 -13.422371 11.637276 -2.0363438 0.1414473 36.806725 -13.422371 0 1027600 -13.422996 -13.422996 0.53912141 2.6101971 -1.7061893 0.71335641 -13.422996 0 1027700 -13.42301 -13.42301 -0.011914204 -0.012277464 -0.016892914 -0.0065722339 -13.42301 0 1027800 -13.42301 -13.42301 -0.0096960432 -0.027093393 -0.0063358652 0.0043411283 -13.42301 0 1027900 -13.42301 -13.42301 -0.023909424 -0.035301675 -0.031258849 -0.0051677493 -13.42301 0 1028000 -13.42301 -13.42301 0.00019481909 -6.8719819e-05 0.00041986622 0.00023331088 -13.42301 0 1028100 -13.42301 -13.42301 5.1522325e-06 3.9958217e-05 0.00020722959 -0.00023173111 -13.42301 0 1028174 -13.42301 -13.42301 3.5977508e-06 6.093484e-06 -4.3624911e-06 9.0622594e-06 -13.42301 0 Loop time of 4.30015 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4223705519 -13.4230103104 -13.4230103104 Force two-norm initial, final = 0.122054 3.89903e-08 Force max component initial, final = 0.119708 2.94735e-08 Final line search alpha, max atom move = 1 2.94735e-08 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.143 | 4.143 | 4.143 | 0.0 | 96.34 Neigh | 0.028639 | 0.028639 | 0.028639 | 0.0 | 0.67 Comm | 0.033421 | 0.033421 | 0.033421 | 0.0 | 0.78 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.02 Other | | 0.0943 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1028174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028174 -13.417261 -13.417261 9.5882514 -2.0084652 0.25559512 30.517624 -13.417261 0 1028200 -13.417661 -13.417661 -0.12591002 -1.0908156 -1.084916 1.7980015 -13.417661 0 1028300 -13.417703 -13.417703 0.05899176 -0.072783859 -0.13043581 0.38019495 -13.417703 0 1028400 -13.417704 -13.417704 0.026222393 0.11037476 0.0019812729 -0.033688853 -13.417704 0 1028500 -13.417705 -13.417705 0.013785581 0.0066939359 0.0096281928 0.025034613 -13.417705 0 1028600 -13.417705 -13.417705 -0.005204846 0.007395536 -0.010501047 -0.012509027 -13.417705 0 1028700 -13.417705 -13.417705 -0.0089084237 -0.011350455 -0.0089222089 -0.0064526068 -13.417705 0 1028800 -13.417705 -13.417705 0.0024892056 -0.016381038 0.0099399461 0.013908709 -13.417705 0 1028900 -13.417705 -13.417705 6.8489608e-05 -1.7969034e-05 0.00016271292 6.0724937e-05 -13.417705 0 1028927 -13.417705 -13.417705 8.4925803e-06 2.0400551e-05 1.3895499e-05 -8.8183084e-06 -13.417705 0 Loop time of 4.92778 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4172605333 -13.4177050129 -13.4177050129 Force two-norm initial, final = 0.101269 1.2427e-07 Force max component initial, final = 0.0992979 6.64068e-08 Final line search alpha, max atom move = 0.5 3.32034e-08 Iterations, force evaluations = 753 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.75 | 4.75 | 4.75 | 0.0 | 96.39 Neigh | 0.031957 | 0.031957 | 0.031957 | 0.0 | 0.65 Comm | 0.037987 | 0.037987 | 0.037987 | 0.0 | 0.77 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.02 Other | | 0.1068 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1028927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028927 -13.413196 -13.413196 7.4991952 -1.9763252 0.15872884 24.315182 -13.413196 0 1029000 -13.413478 -13.413478 -0.1848366 -0.020107756 -0.23229403 -0.302108 -13.413478 0 1029100 -13.413481 -13.413481 -0.12696558 -0.15208093 -0.20621022 -0.022605585 -13.413481 0 1029200 -13.413482 -13.413482 -0.048762022 -0.10707691 0.0057207979 -0.044929949 -13.413482 0 1029300 -13.413482 -13.413482 0.0083310128 0.0015662315 -0.00094929111 0.024376098 -13.413482 0 1029400 -13.413482 -13.413482 0.003384419 0.0022461861 0.0022817999 0.0056252711 -13.413482 0 1029500 -13.413482 -13.413482 0.0010151356 0.00075855477 0.0012084735 0.0010783785 -13.413482 0 1029600 -13.413482 -13.413482 0.00011099167 0.00019332828 7.4816194e-05 6.4830536e-05 -13.413482 0 1029700 -13.413482 -13.413482 -1.7123086e-06 -1.9115163e-06 -1.4875143e-06 -1.7378951e-06 -13.413482 0 1029786 -13.413482 -13.413482 1.7890046e-06 2.0622159e-06 3.3150572e-06 -1.0259337e-08 -13.413482 0 Loop time of 5.53625 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 = -13.4131959497 -13.4134823706 -13.4134823706 Force two-norm initial, final = 0.0807834 1.28304e-08 Force max component initial, final = 0.0791465 1.07936e-08 Final line search alpha, max atom move = 1 1.07936e-08 Iterations, force evaluations = 859 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3505 | 5.3505 | 5.3505 | 0.0 | 96.64 Neigh | 0.021907 | 0.021907 | 0.021907 | 0.0 | 0.40 Comm | 0.042324 | 0.042324 | 0.042324 | 0.0 | 0.76 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.02 Other | | 0.1205 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 1029786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029786 -13.410119 -13.410119 5.7291416 -1.556801 0.24425725 18.499969 -13.410119 0 1029800 -13.410261 -13.410261 -1.2714753 -3.2731012 -2.3965988 1.855274 -13.410261 0 1029900 -13.410286 -13.410286 0.06845011 0.12350474 -0.037494441 0.11934003 -13.410286 0 1030000 -13.410286 -13.410286 -1.2254144e-06 -0.00046308173 0.0015918432 -0.0011324377 -13.410286 0 1030100 -13.410286 -13.410286 -0.0015228399 -0.0019467843 -0.0073655999 0.0047438644 -13.410286 0 1030141 -13.410286 -13.410286 -1.0045623e-07 -6.3937798e-07 9.888715e-07 -6.5086222e-07 -13.410286 0 Loop time of 2.39912 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4101190568 -13.4102860846 -13.4102860846 Force two-norm initial, final = 0.0614761 4.71263e-07 Force max component initial, final = 0.0602364 1.02855e-07 Final line search alpha, max atom move = 0.5 5.14277e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3115 | 2.3115 | 2.3115 | 0.0 | 96.35 Neigh | 0.015254 | 0.015254 | 0.015254 | 0.0 | 0.64 Comm | 0.018716 | 0.018716 | 0.018716 | 0.0 | 0.78 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.02 Other | | 0.0531 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1030141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030141 -13.407988 -13.407988 3.9874005 -0.95739639 0.16872321 12.750875 -13.407988 0 1030200 -13.408067 -13.408067 0.063037201 0.2835068 -0.048872961 -0.045522238 -13.408067 0 1030300 -13.408069 -13.408069 0.040794927 0.01569711 0.031966277 0.074721396 -13.408069 0 1030400 -13.408069 -13.408069 0.012384099 -0.0039074806 0.018821499 0.02223828 -13.408069 0 1030500 -13.408069 -13.408069 -0.0087062135 -0.013530034 -0.0045946444 -0.0079939616 -13.408069 0 1030600 -13.408069 -13.408069 0.00061556902 -0.00034917572 0.001558215 0.00063766781 -13.408069 0 1030700 -13.408069 -13.408069 -6.3747636e-05 -0.00047166502 0.00036040055 -7.9978446e-05 -13.408069 0 1030800 -13.408069 -13.408069 -9.7057001e-06 -1.4697246e-05 -3.9824373e-06 -1.0437417e-05 -13.408069 0 1030847 -13.408069 -13.408069 -1.1011391e-09 -4.1481759e-10 -1.482755e-09 -1.4058447e-09 -13.408069 0 Loop time of 4.58264 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4079876862 -13.408068644 -13.408068644 Force two-norm initial, final = 0.0423479 4.74448e-10 Force max component initial, final = 0.0415271 1.25646e-10 Final line search alpha, max atom move = 0.5 6.28229e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4369 | 4.4369 | 4.4369 | 0.0 | 96.82 Neigh | 0.008846 | 0.008846 | 0.008846 | 0.0 | 0.19 Comm | 0.034687 | 0.034687 | 0.034687 | 0.0 | 0.76 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.02 Other | | 0.1013 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1030847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030847 -13.40677 -13.40677 2.2240547 -0.5684363 0.059364327 7.1812361 -13.40677 0 1030900 -13.406796 -13.406796 0.0072736905 -0.014049182 0.015397991 0.020472262 -13.406796 0 1031000 -13.406797 -13.406797 0.0069821393 -0.0095966795 0.025722195 0.0048209026 -13.406797 0 1031100 -13.406797 -13.406797 0.0041802613 -0.0070092451 0.0099572781 0.0095927508 -13.406797 0 1031200 -13.406797 -13.406797 0.0034202038 -0.085969304 0.07996352 0.016266395 -13.406797 0 1031299 -13.406797 -13.406797 -0.0015497616 0.00072134083 -0.0034777775 -0.0018928481 -13.406797 0 Loop time of 2.98836 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.406770499 -13.4067969974 -13.4067969974 Force two-norm initial, final = 0.0238643 1.39149e-05 Force max component initial, final = 0.0233919 1.13294e-05 Final line search alpha, max atom move = 1 1.13294e-05 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8929 | 2.8929 | 2.8929 | 0.0 | 96.80 Neigh | 0.0065012 | 0.0065012 | 0.0065012 | 0.0 | 0.22 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 0.75 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.02 Other | | 0.06588 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1031299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031299 -13.406453 -13.406453 0.52353313 -0.23918885 -0.082808339 1.8925966 -13.406453 0 1031300 -13.406453 -13.406453 -0.33533554 -0.42135442 -0.37506052 -0.2095917 -13.406453 0 1031400 -13.406455 -13.406455 0.00058319587 -0.0079646187 -0.0011076133 0.01082182 -13.406455 0 1031500 -13.406455 -13.406455 0.00088693349 -0.0011087633 0.0058404858 -0.0020709221 -13.406455 0 1031600 -13.406455 -13.406455 1.2789377e-07 5.7332973e-06 -4.3434528e-06 -1.0061631e-06 -13.406455 0 1031654 -13.406455 -13.406455 -2.5519272e-10 -1.2313561e-08 -3.0726052e-09 1.4620588e-08 -13.406455 0 Loop time of 2.33773 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4064529594 -13.4064548556 -13.4064548556 Force two-norm initial, final = 0.00632686 1.17241e-08 Force max component initial, final = 0.00616547 2.3243e-09 Final line search alpha, max atom move = 0.5 1.16215e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2666 | 2.2666 | 2.2666 | 0.0 | 96.96 Neigh | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.07 Comm | 0.017436 | 0.017436 | 0.017436 | 0.0 | 0.75 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.02 Other | | 0.05152 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1031654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031654 -13.40703 -13.40703 -1.0549666 0.21349408 -0.12182987 -3.2565641 -13.40703 0 1031700 -13.407035 -13.407035 0.024082 -0.057515757 0.066321033 0.063440723 -13.407035 0 1031800 -13.407035 -13.407035 0.00076705852 0.0011229935 0.00058931768 0.00058886432 -13.407035 0 1031900 -13.407035 -13.407035 0.00016772115 -0.00022727965 0.0016316717 -0.00090122857 -13.407035 0 1032000 -13.407035 -13.407035 0.00027290317 0.00044762652 -0.00043615046 0.00080723344 -13.407035 0 1032100 -13.407035 -13.407035 -4.2181026e-05 0.0001435244 0.00010041803 -0.00037048551 -13.407035 0 1032200 -13.407035 -13.407035 -3.5310976e-05 -9.7640277e-06 7.9272419e-05 -0.00017544132 -13.407035 0 1032300 -13.407035 -13.407035 -1.4152605e-05 7.7562065e-05 4.2900785e-05 -0.00016292066 -13.407035 0 1032360 -13.407035 -13.407035 -4.6301793e-08 -1.6817271e-08 -6.6056541e-08 -5.6031566e-08 -13.407035 0 Loop time of 4.4959 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4070299091 -13.4070353843 -13.4070353843 Force two-norm initial, final = 0.0108113 1.4998e-08 Force max component initial, final = 0.0106091 3.79695e-09 Final line search alpha, max atom move = 0.5 1.89847e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3605 | 4.3605 | 4.3605 | 0.0 | 96.99 Neigh | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.04 Comm | 0.03374 | 0.03374 | 0.03374 | 0.0 | 0.75 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.02 Other | | 0.09905 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1032360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032360 -13.4085 -13.4085 -2.3875565 0.91189014 -0.017058226 -8.0575015 -13.4085 0 1032400 -13.408531 -13.408531 0.19779426 -0.32441487 0.59498126 0.3228164 -13.408531 0 1032500 -13.408534 -13.408534 -0.27569651 -0.030217866 -0.6519246 -0.14494707 -13.408534 0 1032600 -13.408535 -13.408535 0.17487409 0.024768392 0.31122606 0.18862783 -13.408535 0 1032700 -13.408535 -13.408535 -0.03574442 -0.016702283 -0.058909633 -0.031621343 -13.408535 0 1032800 -13.408535 -13.408535 -0.00062248181 0.0018384673 0.0027451272 -0.00645104 -13.408535 0 1032900 -13.408535 -13.408535 -0.00010137637 -9.4994693e-05 -0.00010788505 -0.00010124938 -13.408535 0 1033000 -13.408535 -13.408535 5.6055411e-06 -3.3252977e-05 -1.1126102e-05 6.1195702e-05 -13.408535 0 1033066 -13.408535 -13.408535 -7.0614076e-09 7.9890374e-07 -8.5060076e-07 3.0512793e-08 -13.408535 0 Loop time of 4.60428 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.408499892 -13.4085354804 -13.4085354804 Force two-norm initial, final = 0.0268674 8.26041e-09 Force max component initial, final = 0.0262482 2.77065e-09 Final line search alpha, max atom move = 0.5 1.38532e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4625 | 4.4625 | 4.4625 | 0.0 | 96.92 Neigh | 0.0044367 | 0.0044367 | 0.0044367 | 0.0 | 0.10 Comm | 0.034383 | 0.034383 | 0.034383 | 0.0 | 0.75 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.02 Other | | 0.1021 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1033066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033066 -13.410892 -13.410892 -4.1277326 0.94894844 -0.16183965 -13.170306 -13.410892 0 1033100 -13.410978 -13.410978 0.54499575 1.1353484 1.173279 -0.67364016 -13.410978 0 1033200 -13.410986 -13.410986 0.061220885 0.10351069 0.053938762 0.026213203 -13.410986 0 1033300 -13.410986 -13.410986 0.010741872 -0.027710373 0.021192311 0.038743678 -13.410986 0 1033400 -13.410986 -13.410986 -0.022915693 -0.04122746 -0.039056913 0.011537295 -13.410986 0 1033500 -13.410987 -13.410987 0.00046450745 0.0013050378 0.0011307036 -0.0010422191 -13.410987 0 1033600 -13.410987 -13.410987 0.00021168399 0.00019759587 0.00016912922 0.00026832686 -13.410987 0 1033627 -13.410987 -13.410987 -0.00012769032 -0.0003602936 -0.00022544063 0.00020266326 -13.410987 0 Loop time of 3.58878 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4108919258 -13.4109865361 -13.4109865361 Force two-norm initial, final = 0.043733 1.54625e-06 Force max component initial, final = 0.0428989 1.17333e-06 Final line search alpha, max atom move = 1 1.17333e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4686 | 3.4686 | 3.4686 | 0.0 | 96.65 Neigh | 0.014166 | 0.014166 | 0.014166 | 0.0 | 0.39 Comm | 0.02728 | 0.02728 | 0.02728 | 0.0 | 0.76 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.02 Other | | 0.078 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1033627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033627 -13.414247 -13.414247 -5.6244526 1.3403829 -0.1880519 -18.025689 -13.414247 0 1033700 -13.414425 -13.414425 0.2921427 0.35233293 -0.039558952 0.5636541 -13.414425 0 1033800 -13.414428 -13.414428 0.012026709 0.078924512 0.012646775 -0.05549116 -13.414428 0 1033900 -13.414428 -13.414428 0.00093699107 -0.0010033685 0.00077722768 0.003037114 -13.414428 0 1034000 -13.414428 -13.414428 -0.0029481711 -0.00088582024 -0.0094355283 0.0014768351 -13.414428 0 1034100 -13.414428 -13.414428 -1.8435462e-05 -0.00014824462 -5.5392402e-05 0.00014833064 -13.414428 0 1034200 -13.414428 -13.414428 -9.2862204e-05 -0.0001664212 -7.8418321e-05 -3.374709e-05 -13.414428 0 1034250 -13.414428 -13.414428 -2.1908861e-06 1.4522497e-05 -1.5099887e-05 -5.995268e-06 -13.414428 0 Loop time of 4.01993 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4142471384 -13.4144280523 -13.4144280523 Force two-norm initial, final = 0.059862 7.12838e-08 Force max component initial, final = 0.0587031 4.91635e-08 Final line search alpha, max atom move = 1 4.91635e-08 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.88 | 3.88 | 3.88 | 0.0 | 96.52 Neigh | 0.020432 | 0.020432 | 0.020432 | 0.0 | 0.51 Comm | 0.030723 | 0.030723 | 0.030723 | 0.0 | 0.76 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.02 Other | | 0.08788 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1034250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034250 -13.418609 -13.418609 -7.0917204 1.6315181 -0.093863773 -22.812815 -13.418609 0 1034300 -13.418889 -13.418889 -0.4131892 -0.64506245 0.16856978 -0.76307493 -13.418889 0 1034400 -13.418904 -13.418904 0.0055245497 -0.010685535 -0.17485358 0.20211277 -13.418904 0 1034500 -13.418905 -13.418905 -0.043800928 -0.10518249 0.036841648 -0.063061946 -13.418905 0 1034600 -13.418905 -13.418905 0.034063111 0.045933091 0.07818199 -0.021925747 -13.418905 0 1034700 -13.418905 -13.418905 0.0034812944 -0.0017707921 0.0032419221 0.0089727533 -13.418905 0 1034800 -13.418905 -13.418905 -9.0358797e-05 -0.00083271192 -0.00015442438 0.00071605991 -13.418905 0 1034900 -13.418905 -13.418905 -1.9750054e-05 -2.1388697e-05 -2.1513761e-05 -1.6347703e-05 -13.418905 0 1034956 -13.418905 -13.418905 4.8238452e-09 -1.5669626e-07 1.1999126e-07 5.1176534e-08 -13.418905 0 Loop time of 4.46662 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4186087769 -13.4189049478 -13.4189049478 Force two-norm initial, final = 0.0757374 3.0069e-08 Force max component initial, final = 0.0742739 6.02174e-09 Final line search alpha, max atom move = 0.5 3.01087e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3029 | 4.3029 | 4.3029 | 0.0 | 96.33 Neigh | 0.029396 | 0.029396 | 0.029396 | 0.0 | 0.66 Comm | 0.035403 | 0.035403 | 0.035403 | 0.0 | 0.79 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.02 Other | | 0.09802 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 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 : 1034956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034956 -13.424038 -13.424038 -8.6090787 1.8037262 -0.13128771 -27.499675 -13.424038 0 1035000 -13.424453 -13.424453 0.8523445 1.3682138 1.51361 -0.32479036 -13.424453 0 1035100 -13.424478 -13.424478 0.022226526 -0.093495748 0.12353405 0.036641278 -13.424478 0 1035200 -13.424479 -13.424479 0.057862605 0.017596415 0.12121537 0.034776034 -13.424479 0 1035300 -13.424479 -13.424479 -0.11277432 -0.093235489 -0.048677078 -0.19641039 -13.424479 0 1035400 -13.424479 -13.424479 0.0092613953 -0.013357352 0.021917099 0.019224439 -13.424479 0 1035500 -13.424479 -13.424479 -0.024753676 -0.046255579 -0.005961497 -0.022043953 -13.424479 0 1035600 -13.424479 -13.424479 3.4729592e-05 0.00010005952 0.00046442274 -0.00046029348 -13.424479 0 1035661 -13.424479 -13.424479 -3.9679117e-07 -3.6972625e-07 -4.9313684e-07 -3.275104e-07 -13.424479 0 Loop time of 4.55527 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4240383272 -13.424478864 -13.424478864 Force two-norm initial, final = 0.0912608 5.72995e-08 Force max component initial, final = 0.0895041 1.29516e-08 Final line search alpha, max atom move = 1 1.29516e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3867 | 4.3867 | 4.3867 | 0.0 | 96.30 Neigh | 0.032208 | 0.032208 | 0.032208 | 0.0 | 0.71 Comm | 0.035726 | 0.035726 | 0.035726 | 0.0 | 0.78 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.02 Other | | 0.09972 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48079 ave 48079 max 48079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48079 Ave neighs/atom = 414.474 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 : 1035661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035661 -13.430593 -13.430593 -10.304597 1.5647744 -0.27874896 -32.199816 -13.430593 0 1035700 -13.431164 -13.431164 1.0434102 -2.5994766 4.5033988 1.2263084 -13.431164 0 1035800 -13.431209 -13.431209 0.092112467 -0.28990059 0.33963626 0.22660174 -13.431209 0 1035900 -13.431209 -13.431209 -0.041560601 -0.02819448 -0.046192793 -0.050294529 -13.431209 0 1036000 -13.431209 -13.431209 0.0089035835 0.021765816 0.0018170296 0.0031279053 -13.431209 0 1036100 -13.431209 -13.431209 0.00048361933 0.00021426892 0.00012493311 0.001111656 -13.431209 0 1036200 -13.431209 -13.431209 -0.00031600929 -0.00045876885 -0.0010514035 0.00056214449 -13.431209 0 1036300 -13.431209 -13.431209 -1.3562042e-06 -1.2635762e-06 -1.3170815e-06 -1.4879548e-06 -13.431209 0 1036367 -13.431209 -13.431209 1.2091281e-10 -2.8621738e-09 4.4922081e-09 -1.2672959e-09 -13.431209 0 Loop time of 4.58432 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4305928247 -13.431209016 -13.431209016 Force two-norm initial, final = 0.106746 6.92835e-10 Force max component initial, final = 0.104761 1.95721e-10 Final line search alpha, max atom move = 0.5 9.78606e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.412 | 4.412 | 4.412 | 0.0 | 96.24 Neigh | 0.03486 | 0.03486 | 0.03486 | 0.0 | 0.76 Comm | 0.036006 | 0.036006 | 0.036006 | 0.0 | 0.79 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.02 Other | | 0.1005 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48079 ave 48079 max 48079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48079 Ave neighs/atom = 414.474 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 : 1036367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036367 -13.438318 -13.438318 -11.767416 1.2546163 -0.032668797 -36.524196 -13.438318 0 1036400 -13.439052 -13.439052 -0.5910051 -0.39459291 -0.55788312 -0.82053929 -13.439052 0 1036500 -13.43913 -13.43913 0.034602925 0.023268228 0.68712669 -0.60658614 -13.43913 0 1036600 -13.439131 -13.439131 -0.0078885779 -0.033695483 0.0043524413 0.0056773084 -13.439131 0 1036700 -13.439131 -13.439131 -0.058835205 0.0023262567 -0.13149974 -0.047332134 -13.439131 0 1036800 -13.439131 -13.439131 -0.0023502598 -0.0019613246 -0.0025473039 -0.0025421509 -13.439131 0 1036889 -13.439131 -13.439131 -2.9659811e-05 0.00012511641 -0.00052044115 0.0003063453 -13.439131 0 Loop time of 3.42966 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4383177885 -13.4391308218 -13.4391308218 Force two-norm initial, final = 0.121006 2.19225e-06 Force max component initial, final = 0.118775 1.69166e-06 Final line search alpha, max atom move = 1 1.69166e-06 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2786 | 3.2786 | 3.2786 | 0.0 | 95.59 Neigh | 0.046845 | 0.046845 | 0.046845 | 0.0 | 1.37 Comm | 0.028479 | 0.028479 | 0.028479 | 0.0 | 0.83 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.02 Other | | 0.0751 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 49 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 : 1036889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036889 -13.447214 -13.447214 -13.21391 0.64008558 0.16468586 -40.446501 -13.447214 0 1036900 -13.44794 -13.44794 -4.4330732 0.43944038 -6.6230832 -7.1155766 -13.44794 0 1037000 -13.448233 -13.448233 0.15350939 0.16435456 0.16956091 0.12661271 -13.448233 0 1037100 -13.448236 -13.448236 -0.0013228108 0.0058530026 0.0014679047 -0.01128934 -13.448236 0 1037200 -13.448236 -13.448236 0.006246936 -0.0024613312 0.023017842 -0.0018157028 -13.448236 0 1037300 -13.448236 -13.448236 0.00071264285 0.0031622876 -0.00083542801 -0.00018893099 -13.448236 0 1037400 -13.448236 -13.448236 -0.0075379451 -0.0057182975 -0.01172378 -0.0051717583 -13.448236 0 1037500 -13.448236 -13.448236 0.00031424008 4.0184006e-05 0.00053149828 0.00037103794 -13.448236 0 1037595 -13.448236 -13.448236 -1.0892852e-08 2.8578402e-06 -1.6180541e-06 -1.2724646e-06 -13.448236 0 Loop time of 4.55308 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4472135929 -13.4482361524 -13.4482361524 Force two-norm initial, final = 0.133937 9.45132e-08 Force max component initial, final = 0.131461 2.09347e-08 Final line search alpha, max atom move = 0.5 1.04674e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3658 | 4.3658 | 4.3658 | 0.0 | 95.89 Neigh | 0.049766 | 0.049766 | 0.049766 | 0.0 | 1.09 Comm | 0.036892 | 0.036892 | 0.036892 | 0.0 | 0.81 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.0997 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 1037595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037595 -13.457211 -13.457211 -14.539634 -0.44064176 0.4602852 -43.638544 -13.457211 0 1037600 -13.457943 -13.457943 -28.907581 -19.062313 -18.717358 -48.943072 -13.457943 0 1037700 -13.458409 -13.458409 2.7095396 1.0776815 4.3137294 2.737208 -13.458409 0 1037800 -13.458428 -13.458428 -0.13518913 -0.22906912 -0.26903598 0.092537698 -13.458428 0 1037900 -13.458428 -13.458428 -0.031046644 0.12274685 -0.065543027 -0.15034375 -13.458428 0 1038000 -13.458428 -13.458428 -0.021109077 -0.02924167 -0.010039199 -0.024046363 -13.458428 0 1038100 -13.458428 -13.458428 0.00063303702 0.00052381662 0.0018124738 -0.00043717931 -13.458428 0 1038200 -13.458428 -13.458428 0.00041460345 -0.0019304 0.0017471592 0.0014270512 -13.458428 0 1038300 -13.458428 -13.458428 -1.4909469e-05 -1.8861376e-05 -1.2484732e-05 -1.3382301e-05 -13.458428 0 1038316 -13.458428 -13.458428 7.7243674e-07 -3.2039276e-05 -3.3942696e-05 6.8299283e-05 -13.458428 0 Loop time of 4.62194 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4572111759 -13.4584283331 -13.4584283331 Force two-norm initial, final = 0.144495 3.25652e-07 Force max component initial, final = 0.141754 2.2187e-07 Final line search alpha, max atom move = 0.5 1.10935e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4424 | 4.4424 | 4.4424 | 0.0 | 96.12 Neigh | 0.040695 | 0.040695 | 0.040695 | 0.0 | 0.88 Comm | 0.037044 | 0.037044 | 0.037044 | 0.0 | 0.80 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.02 Other | | 0.1008 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1038316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038316 -13.468056 -13.468056 -15.309673 -1.7444186 1.1251283 -45.309728 -13.468056 0 1038400 -13.46938 -13.46938 -1.1104538 -2.0812421 -0.90373258 -0.34638684 -13.46938 0 1038500 -13.469401 -13.469401 -0.019642036 -0.057459737 -0.025702934 0.024236564 -13.469401 0 1038600 -13.469401 -13.469401 0.01543513 0.0030156685 0.017986222 0.0253035 -13.469401 0 1038700 -13.469401 -13.469401 -0.00040022286 -0.00013422362 1.8915187e-05 -0.0010853602 -13.469401 0 1038800 -13.469401 -13.469401 0.0035801081 0.0047335777 0.0027027814 0.0033039651 -13.469401 0 1038900 -13.469401 -13.469401 -5.0493259e-05 -8.9113431e-05 -0.00017370781 0.00011134146 -13.469401 0 1039000 -13.469401 -13.469401 -4.6737304e-05 -1.4080337e-05 2.1693121e-05 -0.0001478247 -13.469401 0 1039020 -13.469401 -13.469401 9.3061048e-07 2.234725e-06 2.7116229e-06 -2.1545165e-06 -13.469401 0 Loop time of 4.57572 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4680559545 -13.4694010721 -13.4694010721 Force two-norm initial, final = 0.150172 3.50586e-08 Force max component initial, final = 0.147092 8.79783e-09 Final line search alpha, max atom move = 0.5 4.39891e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3913 | 4.3913 | 4.3913 | 0.0 | 95.97 Neigh | 0.048577 | 0.048577 | 0.048577 | 0.0 | 1.06 Comm | 0.036184 | 0.036184 | 0.036184 | 0.0 | 0.79 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.02 Other | | 0.0987 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 51 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 : 1039020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039020 -13.47923 -13.47923 -15.387105 -3.6911904 2.1864804 -44.656605 -13.47923 0 1039100 -13.480558 -13.480558 1.4524648 0.75983752 1.1614361 2.4361207 -13.480558 0 1039200 -13.48057 -13.48057 -0.051106989 -0.59203149 -0.27498897 0.71369949 -13.48057 0 1039300 -13.480571 -13.480571 0.017922323 -0.00026327011 -0.034503224 0.088533463 -13.480571 0 1039400 -13.480571 -13.480571 0.045034096 0.042257201 0.040534167 0.052310921 -13.480571 0 1039500 -13.480571 -13.480571 0.004715049 0.032968026 -0.0085217781 -0.010301101 -13.480571 0 1039600 -13.480571 -13.480571 0.0039470937 0.003554025 0.0019079092 0.006379347 -13.480571 0 1039700 -13.480571 -13.480571 0.012037185 -0.0022540438 -0.011330206 0.049695806 -13.480571 0 1039800 -13.480571 -13.480571 -0.0018467811 -0.00014408744 -0.005083973 -0.00031228292 -13.480571 0 1039900 -13.480571 -13.480571 -0.0015850407 -0.00067270261 -0.00099790219 -0.0030845171 -13.480571 0 1040000 -13.480571 -13.480571 -0.00078145148 0.00018151872 -0.00051784766 -0.0020080255 -13.480571 0 1040087 -13.480571 -13.480571 5.366199e-06 8.8794324e-06 2.2775239e-05 -1.5556075e-05 -13.480571 0 Loop time of 6.98597 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4792301489 -13.480571178 -13.480571178 Force two-norm initial, final = 0.148535 2.06288e-07 Force max component initial, final = 0.144881 7.38465e-08 Final line search alpha, max atom move = 0.5 3.69232e-08 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7347 | 6.7347 | 6.7347 | 0.0 | 96.40 Neigh | 0.044816 | 0.044816 | 0.044816 | 0.0 | 0.64 Comm | 0.0535 | 0.0535 | 0.0535 | 0.0 | 0.77 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.02 Other | | 0.1515 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1040087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040087 -13.489844 -13.489844 -14.27065 -5.8119933 3.7241069 -40.724063 -13.489844 0 1040100 -13.490757 -13.490757 -0.92395622 -0.76360902 -0.72473259 -1.283527 -13.490757 0 1040200 -13.490965 -13.490965 0.68031642 -0.86716325 1.6444067 1.2637058 -13.490965 0 1040300 -13.490971 -13.490971 0.0054927415 0.022330504 0.026980875 -0.032833155 -13.490971 0 1040400 -13.490972 -13.490972 0.01422293 0.0099360539 0.0094670033 0.023265732 -13.490972 0 1040500 -13.490972 -13.490972 0.00015503871 0.0028652726 0.00078272971 -0.0031828862 -13.490972 0 1040600 -13.490972 -13.490972 0.00061320089 0.0013944593 0.00027460583 0.00017053754 -13.490972 0 1040700 -13.490972 -13.490972 5.8558946e-05 0.00012197196 1.6111866e-05 3.7593008e-05 -13.490972 0 1040793 -13.490972 -13.490972 1.7242899e-07 1.5884186e-07 -7.7461219e-07 1.1330573e-06 -13.490972 0 Loop time of 4.51662 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4898435211 -13.4909717767 -13.4909717767 Force two-norm initial, final = 0.136726 1.49833e-07 Force max component initial, final = 0.132042 3.35899e-08 Final line search alpha, max atom move = 0.5 1.6795e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3204 | 4.3204 | 4.3204 | 0.0 | 95.66 Neigh | 0.061694 | 0.061694 | 0.061694 | 0.0 | 1.37 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 0.82 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.02 Other | | 0.09664 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48299 ave 48299 max 48299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48299 Ave neighs/atom = 416.371 Neighbor list builds = 68 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 : 1040793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040793 -13.498604 -13.498604 -11.800424 -8.1892908 5.5401319 -32.752114 -13.498604 0 1040800 -13.499081 -13.499081 -2.8239993 -4.5898694 -4.2981147 0.41598609 -13.499081 0 1040900 -13.499329 -13.499329 -0.0037417065 -0.029874511 -0.056402935 0.075052326 -13.499329 0 1041000 -13.49933 -13.49933 0.0095813917 0.0067149386 0.00023007232 0.021799164 -13.49933 0 1041100 -13.49933 -13.49933 0.00014337665 -0.00021782283 -0.0035829611 0.0042309139 -13.49933 0 1041200 -13.49933 -13.49933 -0.0016209494 -0.00053204036 -0.0011277922 -0.0032030155 -13.49933 0 1041300 -13.49933 -13.49933 -0.0013735489 -0.001471586 -0.0012678499 -0.0013812107 -13.49933 0 1041400 -13.49933 -13.49933 -0.00049942303 -0.0013055878 -0.0004304795 0.00023779824 -13.49933 0 1041499 -13.49933 -13.49933 -6.7028873e-07 9.2492901e-06 -6.9142718e-06 -4.3458845e-06 -13.49933 0 Loop time of 4.72804 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4986035529 -13.4993301389 -13.4993301389 Force two-norm initial, final = 0.113105 8.66275e-07 Force max component initial, final = 0.106138 1.83549e-07 Final line search alpha, max atom move = 0.5 9.17745e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5528 | 4.5528 | 4.5528 | 0.0 | 96.29 Neigh | 0.033947 | 0.033947 | 0.033947 | 0.0 | 0.72 Comm | 0.03676 | 0.03676 | 0.03676 | 0.0 | 0.78 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.02 Other | | 0.1035 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 1041499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041499 -13.504197 -13.504197 -7.3103621 -10.015965 8.2053529 -20.120474 -13.504197 0 1041500 -13.504212 -13.504212 3.7785221 1.8198074 7.9992448 1.516514 -13.504212 0 1041600 -13.504473 -13.504473 -1.3743893 -1.2652038 -0.58323212 -2.2747321 -13.504473 0 1041700 -13.504476 -13.504476 0.022985387 0.056935733 0.1827688 -0.17074837 -13.504476 0 1041800 -13.504476 -13.504476 -0.017490192 0.04493259 0.084034875 -0.18143804 -13.504476 0 1041900 -13.504477 -13.504477 -0.001314637 0.0012169742 -0.011864521 0.0067036356 -13.504477 0 1042000 -13.504477 -13.504477 0.00052610005 0.0010458192 0.0015485465 -0.0010160656 -13.504477 0 1042100 -13.504477 -13.504477 0.0011493069 0.0010232423 0.0025246995 -0.00010002118 -13.504477 0 1042200 -13.504477 -13.504477 0.0001140874 0.00016424139 0.00013783026 4.0190538e-05 -13.504477 0 1042300 -13.504477 -13.504477 3.1661854e-05 4.156404e-05 1.3293452e-05 4.012807e-05 -13.504477 0 1042355 -13.504477 -13.504477 -1.7703742e-07 -4.1746669e-06 1.6186931e-06 2.0248616e-06 -13.504477 0 Loop time of 5.60012 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5041967376 -13.5044766674 -13.5044766674 Force two-norm initial, final = 0.0787742 1.79644e-08 Force max component initial, final = 0.0651765 1.35216e-08 Final line search alpha, max atom move = 1 1.35216e-08 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4116 | 5.4116 | 5.4116 | 0.0 | 96.63 Neigh | 0.022733 | 0.022733 | 0.022733 | 0.0 | 0.41 Comm | 0.042521 | 0.042521 | 0.042521 | 0.0 | 0.76 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.02 Other | | 0.1221 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 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 : 1042355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042355 -13.50592 -13.50592 -2.3694313 -11.370076 10.44862 -6.1868374 -13.50592 0 1042400 -13.50595 -13.50595 -0.15024234 0.088692407 -0.3780207 -0.16139873 -13.50595 0 1042500 -13.505951 -13.505951 -0.049270967 -0.066140515 -0.026538923 -0.055133462 -13.505951 0 1042600 -13.505952 -13.505952 0.072612758 0.017723766 0.11247228 0.087642225 -13.505952 0 1042700 -13.505952 -13.505952 0.0035252916 -0.0076457886 -0.011264663 0.029486326 -13.505952 0 1042800 -13.505952 -13.505952 -0.0014740614 -0.0035368904 -0.021043284 0.02015799 -13.505952 0 1042900 -13.505952 -13.505952 0.0016076212 0.0025865965 0.0011384708 0.0010977964 -13.505952 0 1043000 -13.505952 -13.505952 -0.00059721314 -0.00088897029 2.8634154e-05 -0.00093130327 -13.505952 0 1043078 -13.505952 -13.505952 1.3304108e-05 1.1652867e-05 1.0437922e-05 1.7821534e-05 -13.505952 0 Loop time of 4.70322 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.505920213 -13.5059516246 -13.5059516246 Force two-norm initial, final = 0.0540294 5.18275e-07 Force max component initial, final = 0.0368221 1.51339e-07 Final line search alpha, max atom move = 0.5 7.56694e-08 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5547 | 4.5547 | 4.5547 | 0.0 | 96.84 Neigh | 0.0090184 | 0.0090184 | 0.0090184 | 0.0 | 0.19 Comm | 0.03533 | 0.03533 | 0.03533 | 0.0 | 0.75 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.02 Other | | 0.1032 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 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 : 1043078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043078 -13.504195 -13.504195 2.6018528 -10.711214 11.329103 7.1876695 -13.504195 0 1043100 -13.50423 -13.50423 0.12697089 0.31063015 0.14810765 -0.07782514 -13.50423 0 1043200 -13.504236 -13.504236 -0.12321103 -0.033216933 -0.22595794 -0.11045822 -13.504236 0 1043300 -13.504236 -13.504236 -0.052123415 -0.047927562 -0.075661225 -0.032781457 -13.504236 0 1043400 -13.504236 -13.504236 0.08333235 0.097924935 0.055107866 0.09696425 -13.504236 0 1043500 -13.504236 -13.504236 -0.0082289187 -0.0055272217 -0.007596 -0.011563534 -13.504236 0 1043600 -13.504236 -13.504236 0.00068520499 0.0008186822 0.00050104139 0.00073589138 -13.504236 0 1043700 -13.504236 -13.504236 -7.0139354e-06 -7.3921955e-05 0.00012003066 -6.7150514e-05 -13.504236 0 1043751 -13.504236 -13.504236 8.051031e-05 0.00013512108 0.00013315299 -2.6743143e-05 -13.504236 0 Loop time of 4.31684 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 = -13.5041954581 -13.5042364654 -13.5042364654 Force two-norm initial, final = 0.0558284 6.21021e-07 Force max component initial, final = 0.0366867 4.37709e-07 Final line search alpha, max atom move = 1 4.37709e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1845 | 4.1845 | 4.1845 | 0.0 | 96.94 Neigh | 0.0050364 | 0.0050364 | 0.0050364 | 0.0 | 0.12 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 0.75 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.02 Other | | 0.09418 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 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 : 1043751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043751 -13.500276 -13.500276 6.3076136 -9.291156 11.414886 16.799111 -13.500276 0 1043800 -13.500436 -13.500436 0.3409351 0.53461922 0.24193754 0.24624854 -13.500436 0 1043900 -13.500442 -13.500442 -0.00694458 -0.054564144 0.17690491 -0.14317451 -13.500442 0 1044000 -13.500442 -13.500442 0.06263836 0.023273353 0.10841032 0.056231406 -13.500442 0 1044100 -13.500442 -13.500442 -0.015776848 -0.032611613 -0.010692143 -0.0040267883 -13.500442 0 1044200 -13.500442 -13.500442 0.00047862757 -3.5076482e-06 0.00093052089 0.00050886948 -13.500442 0 1044300 -13.500442 -13.500442 4.4612966e-05 0.0001273429 5.4605279e-05 -4.8109282e-05 -13.500442 0 1044382 -13.500442 -13.500442 1.1472567e-06 3.1619196e-06 -1.2945247e-07 4.0930305e-07 -13.500442 0 Loop time of 4.16545 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 = -13.5002759411 -13.5004424656 -13.5004424656 Force two-norm initial, final = 0.0732293 1.78223e-08 Force max component initial, final = 0.0544044 1.02442e-08 Final line search alpha, max atom move = 1 1.02442e-08 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0293 | 4.0293 | 4.0293 | 0.0 | 96.73 Neigh | 0.012372 | 0.012372 | 0.012372 | 0.0 | 0.30 Comm | 0.031603 | 0.031603 | 0.031603 | 0.0 | 0.76 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.02 Other | | 0.09136 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1044382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044382 -13.495488 -13.495488 7.7538721 -8.235683 10.650783 20.846517 -13.495488 0 1044400 -13.4957 -13.4957 -0.39307837 0.67270475 -1.5936804 -0.2582595 -13.4957 0 1044500 -13.495737 -13.495737 -0.26179423 -0.19057467 -0.30362896 -0.29117907 -13.495737 0 1044600 -13.495737 -13.495737 0.056546627 -0.049659323 0.048041282 0.17125792 -13.495737 0 1044700 -13.495737 -13.495737 -0.010592158 0.079186245 -0.045753075 -0.065209644 -13.495737 0 1044800 -13.495738 -13.495738 -0.058279136 -0.011698634 -0.011185131 -0.15195364 -13.495738 0 1044900 -13.495738 -13.495738 1.4866072e-05 0.00025024264 0.00026939413 -0.00047503855 -13.495738 0 1045000 -13.495738 -13.495738 3.4907512e-06 1.46611e-05 1.2708322e-05 -1.6897168e-05 -13.495738 0 1045086 -13.495738 -13.495738 4.162808e-07 2.0170724e-06 1.6187555e-06 -2.3869855e-06 -13.495738 0 Loop time of 4.56088 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4954881989 -13.4957375242 -13.4957375242 Force two-norm initial, final = 0.0816406 1.59121e-08 Force max component initial, final = 0.0675245 7.73128e-09 Final line search alpha, max atom move = 0.5 3.86564e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4144 | 4.4144 | 4.4144 | 0.0 | 96.79 Neigh | 0.012125 | 0.012125 | 0.012125 | 0.0 | 0.27 Comm | 0.034615 | 0.034615 | 0.034615 | 0.0 | 0.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.02 Other | | 0.09885 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48314 ave 48314 max 48314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48314 Ave neighs/atom = 416.5 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 : 1045086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045086 -13.490766 -13.490766 7.890445 -6.5761287 9.2952684 20.952195 -13.490766 0 1045100 -13.490967 -13.490967 0.65597585 1.1515693 0.26050508 0.55585319 -13.490967 0 1045200 -13.491016 -13.491016 -0.11359186 -0.044397129 -0.82962878 0.53325032 -13.491016 0 1045300 -13.491017 -13.491017 -0.042656359 -0.11313521 0.032002083 -0.046835951 -13.491017 0 1045400 -13.491017 -13.491017 -0.0083397093 -0.037704088 0.02763358 -0.01494862 -13.491017 0 1045500 -13.491017 -13.491017 -0.00046352965 -0.00048446701 0.00011591503 -0.001022037 -13.491017 0 1045600 -13.491017 -13.491017 -2.6737166e-05 -8.348076e-05 0.0001148965 -0.00011162724 -13.491017 0 1045700 -13.491017 -13.491017 -3.6650903e-06 -9.4277189e-06 1.4333929e-07 -1.7108913e-06 -13.491017 0 1045792 -13.491017 -13.491017 2.3134135e-09 1.2272201e-08 2.5606644e-07 -2.613984e-07 -13.491017 0 Loop time of 4.63979 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4907661539 -13.4910170956 -13.4910170956 Force two-norm initial, final = 0.078582 1.71549e-08 Force max component initial, final = 0.0678823 3.81859e-09 Final line search alpha, max atom move = 0.5 1.9093e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4827 | 4.4827 | 4.4827 | 0.0 | 96.61 Neigh | 0.019083 | 0.019083 | 0.019083 | 0.0 | 0.41 Comm | 0.036367 | 0.036367 | 0.036367 | 0.0 | 0.78 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.1007 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 Neighbor list builds = 21 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 : 1045792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045792 -13.48666 -13.48666 6.8206426 -5.1757528 7.2691873 18.368493 -13.48666 0 1045800 -13.486792 -13.486792 -0.8832095 -0.6646897 -0.73007043 -1.2548684 -13.486792 0 1045900 -13.486852 -13.486852 0.34430622 0.6679673 0.31743605 0.04751531 -13.486852 0 1046000 -13.486853 -13.486853 0.0067406494 -0.0057624632 0.026408509 -0.00042409718 -13.486853 0 1046100 -13.486853 -13.486853 0.046860636 0.067956728 0.07554316 -0.0029179804 -13.486853 0 1046200 -13.486853 -13.486853 -0.0024987453 -0.0045791084 -0.0039684542 0.0010513266 -13.486853 0 1046300 -13.486853 -13.486853 0.00062695517 0.0045991347 0.00014752735 -0.0028657966 -13.486853 0 1046400 -13.486853 -13.486853 -0.00017038081 -0.0010429153 -8.1111887e-05 0.0006128847 -13.486853 0 1046500 -13.486853 -13.486853 0.00030247199 0.0009927663 0.00028332432 -0.00036867465 -13.486853 0 1046600 -13.486853 -13.486853 5.8539661e-05 0.00010946755 0.00010626474 -4.0113312e-05 -13.486853 0 1046700 -13.486853 -13.486853 0.0001929273 0.00023268057 0.00016083963 0.00018526171 -13.486853 0 1046800 -13.486853 -13.486853 4.7540749e-05 0.00015111478 -1.8218465e-05 9.7259326e-06 -13.486853 0 1046849 -13.486853 -13.486853 1.015934e-08 -8.8831228e-08 5.2375259e-08 6.6933989e-08 -13.486853 0 Loop time of 6.83447 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4866600748 -13.4868529595 -13.4868529595 Force two-norm initial, final = 0.0673669 4.86054e-08 Force max component initial, final = 0.0595259 1.10556e-08 Final line search alpha, max atom move = 0.5 5.5278e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6136 | 6.6136 | 6.6136 | 0.0 | 96.77 Neigh | 0.020758 | 0.020758 | 0.020758 | 0.0 | 0.30 Comm | 0.050838 | 0.050838 | 0.050838 | 0.0 | 0.74 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.02 Other | | 0.1479 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 1046849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046849 -13.48347 -13.48347 5.5905028 -3.5126656 5.6372453 14.646929 -13.48347 0 1046900 -13.483584 -13.483584 0.13150876 0.13745323 -0.75199299 1.009066 -13.483584 0 1047000 -13.48359 -13.48359 -0.14513367 0.014960544 0.0010854178 -0.45144696 -13.48359 0 1047100 -13.483591 -13.483591 -0.031565464 -0.01732542 -0.09147403 0.014103057 -13.483591 0 1047200 -13.483591 -13.483591 -0.010404212 -0.017984914 0.0033327686 -0.016560491 -13.483591 0 1047300 -13.483591 -13.483591 0.00013347638 0.00064487253 0.00030604487 -0.00055048827 -13.483591 0 1047400 -13.483591 -13.483591 -3.07616e-05 -3.0086137e-05 -1.8789516e-05 -4.3409147e-05 -13.483591 0 1047500 -13.483591 -13.483591 -3.1797583e-05 -3.9849692e-05 -6.4270173e-05 8.7271164e-06 -13.483591 0 1047555 -13.483591 -13.483591 -2.1013203e-10 -9.0110206e-08 1.0262067e-07 -1.3140859e-08 -13.483591 0 Loop time of 4.55176 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4834700972 -13.4835906491 -13.4835906491 Force two-norm initial, final = 0.0530525 1.46777e-09 Force max component initial, final = 0.0474757 3.32676e-10 Final line search alpha, max atom move = 0.5 1.66338e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4063 | 4.4063 | 4.4063 | 0.0 | 96.80 Neigh | 0.010238 | 0.010238 | 0.010238 | 0.0 | 0.22 Comm | 0.03446 | 0.03446 | 0.03446 | 0.0 | 0.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.02 Other | | 0.09987 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1047555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047555 -13.481354 -13.481354 3.6006642 -2.2952476 3.4336507 9.6635894 -13.481354 0 1047600 -13.481406 -13.481406 -0.087672825 -0.086901387 -0.13876411 -0.03735298 -13.481406 0 1047700 -13.481407 -13.481407 -0.041175178 -0.20304469 0.060489461 0.019029692 -13.481407 0 1047800 -13.481407 -13.481407 0.018370422 0.027663243 0.011730304 0.01571772 -13.481407 0 1047900 -13.481407 -13.481407 -0.018839443 -0.045289041 -0.024052629 0.012823341 -13.481407 0 1048000 -13.481407 -13.481407 0.00090669768 0.00020213606 -0.00027093182 0.0027888888 -13.481407 0 1048097 -13.481407 -13.481407 -0.00021124773 -0.00022458956 0.00030632949 -0.00071548312 -13.481407 0 Loop time of 3.52294 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4813537423 -13.4814074526 -13.4814074526 Force two-norm initial, final = 0.0346926 4.4117e-06 Force max component initial, final = 0.0313285 2.3195e-06 Final line search alpha, max atom move = 1 2.3195e-06 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4099 | 3.4099 | 3.4099 | 0.0 | 96.79 Neigh | 0.0080938 | 0.0080938 | 0.0080938 | 0.0 | 0.23 Comm | 0.026673 | 0.026673 | 0.026673 | 0.0 | 0.76 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.02 Other | | 0.07759 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 1048097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048097 -13.480377 -13.480377 1.6271189 -1.161049 1.5606905 4.4817153 -13.480377 0 1048100 -13.480377 -13.480377 0.95453483 0.60064842 0.37110905 1.891847 -13.480377 0 1048200 -13.480388 -13.480388 0.012137937 0.021529113 0.015103569 -0.00021887093 -13.480388 0 1048300 -13.480388 -13.480388 0.035638026 0.013295854 0.062740948 0.030877276 -13.480388 0 1048400 -13.480388 -13.480388 0.0034256645 0.0025826393 0.0031387089 0.0045556454 -13.480388 0 1048500 -13.480388 -13.480388 5.7328854e-05 -0.00038029041 0.00022111999 0.00033115697 -13.480388 0 1048524 -13.480388 -13.480388 -9.8987807e-05 -0.00011497208 -7.3939265e-05 -0.00010805208 -13.480388 0 Loop time of 2.8119 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4803765477 -13.4803883282 -13.4803883282 Force two-norm initial, final = 0.0161311 6.13294e-07 Force max component initial, final = 0.014531 3.72799e-07 Final line search alpha, max atom move = 1 3.72799e-07 Iterations, force evaluations = 427 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7251 | 2.7251 | 2.7251 | 0.0 | 96.91 Neigh | 0.0032361 | 0.0032361 | 0.0032361 | 0.0 | 0.12 Comm | 0.021348 | 0.021348 | 0.021348 | 0.0 | 0.76 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.02 Other | | 0.06164 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 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 : 1048524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048524 -13.480566 -13.480566 -0.33161833 0.036098364 -0.27203189 -0.75892145 -13.480566 0 1048600 -13.480567 -13.480567 0.0022537047 0.003877909 0.00094081377 0.0019423914 -13.480567 0 1048700 -13.480567 -13.480567 -0.0018789301 -0.0043745172 0.00035360222 -0.0016158753 -13.480567 0 1048800 -13.480567 -13.480567 6.1258864e-05 0.00017914278 -3.4397804e-05 3.9031616e-05 -13.480567 0 1048885 -13.480567 -13.480567 1.070599e-05 9.8838571e-06 1.0393232e-05 1.184088e-05 -13.480567 0 Loop time of 2.28283 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4805664608 -13.4805667637 -13.4805667637 Force two-norm initial, final = 0.00265823 8.92108e-08 Force max component initial, final = 0.00246078 3.83936e-08 Final line search alpha, max atom move = 0.5 1.91968e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2151 | 2.2151 | 2.2151 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016995 | 0.016995 | 0.016995 | 0.0 | 0.74 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Other | | 0.05027 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048885 -13.481919 -13.481919 -2.1312796 1.4374 -2.0271823 -5.8040565 -13.481919 0 1048900 -13.481935 -13.481935 0.0046480436 -0.032242324 0.22552288 -0.17933642 -13.481935 0 1049000 -13.481938 -13.481938 0.067033837 -0.21292746 0.20226558 0.2117634 -13.481938 0 1049100 -13.481939 -13.481939 0.041980558 -0.0015156717 0.021112756 0.10634459 -13.481939 0 1049200 -13.481939 -13.481939 0.026068824 -0.03075911 0.05858676 0.050378823 -13.481939 0 1049300 -13.481939 -13.481939 0.00017284388 0.0030847761 0.00030721946 -0.0028734639 -13.481939 0 1049400 -13.481939 -13.481939 1.7260712e-06 -9.4112649e-07 3.0550542e-06 3.0642857e-06 -13.481939 0 1049494 -13.481939 -13.481939 -1.5930882e-07 1.2386173e-08 -5.5661177e-07 6.6299136e-08 -13.481939 0 Loop time of 3.93913 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4819187076 -13.4819386335 -13.4819386335 Force two-norm initial, final = 0.0208342 2.44605e-09 Force max component initial, final = 0.0188192 1.80466e-09 Final line search alpha, max atom move = 0.5 9.02332e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8151 | 3.8151 | 3.8151 | 0.0 | 96.85 Neigh | 0.0077832 | 0.0077832 | 0.0077832 | 0.0 | 0.20 Comm | 0.02932 | 0.02932 | 0.02932 | 0.0 | 0.74 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.02 Other | | 0.08611 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 1049494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049494 -13.484401 -13.484401 -3.9165411 2.6070458 -3.7655038 -10.591165 -13.484401 0 1049500 -13.484445 -13.484445 -2.5890633 -1.9426528 -3.545094 -2.2794429 -13.484445 0 1049600 -13.484468 -13.484468 -0.094726653 0.084888853 0.053754527 -0.42282334 -13.484468 0 1049700 -13.484468 -13.484468 0.011916457 -0.02190443 -0.012962838 0.070616639 -13.484468 0 1049800 -13.484469 -13.484469 -0.0032229482 0.0032579325 0.0016816051 -0.014608382 -13.484469 0 1049900 -13.484469 -13.484469 0.0015147617 -0.0016279428 0.006900377 -0.0007281491 -13.484469 0 1050000 -13.484469 -13.484469 -0.0031054513 0.0011302562 -0.012839042 0.0023924319 -13.484469 0 1050100 -13.484469 -13.484469 0.00071233325 -0.0015756916 0.0054612128 -0.0017485214 -13.484469 0 1050200 -13.484469 -13.484469 0.0002018672 0.00019933728 0.00019619421 0.00021007011 -13.484469 0 1050300 -13.484469 -13.484469 -0.00021193341 -0.00028093969 -9.8942193e-05 -0.00025591835 -13.484469 0 1050400 -13.484469 -13.484469 -9.2903618e-07 -3.4798681e-07 -1.4691951e-06 -9.6992664e-07 -13.484469 0 1050500 -13.484469 -13.484469 -4.3156973e-08 9.1806336e-08 -1.3281535e-07 -8.8461902e-08 -13.484469 0 1050551 -13.484469 -13.484469 -2.1342128e-10 -4.7389997e-10 -8.1070714e-10 6.4434328e-10 -13.484469 0 Loop time of 6.75856 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4844012027 -13.4844685188 -13.4844685188 Force two-norm initial, final = 0.038073 2.31144e-11 Force max component initial, final = 0.0343386 4.00252e-12 Final line search alpha, max atom move = 0.5 2.00126e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5442 | 6.5442 | 6.5442 | 0.0 | 96.83 Neigh | 0.013421 | 0.013421 | 0.013421 | 0.0 | 0.20 Comm | 0.050944 | 0.050944 | 0.050944 | 0.0 | 0.75 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.02 Other | | 0.1486 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 1050551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050551 -13.487907 -13.487907 -5.4057429 3.7898269 -5.4086521 -14.598404 -13.487907 0 1050600 -13.488032 -13.488032 0.09512995 0.23117257 0.05189436 0.002322923 -13.488032 0 1050700 -13.488035 -13.488035 0.29266536 0.19998892 0.52375861 0.15424855 -13.488035 0 1050800 -13.488036 -13.488036 0.091955795 -0.001899929 0.25448797 0.023279341 -13.488036 0 1050900 -13.488037 -13.488037 0.17883322 0.061203465 0.1592326 0.3160636 -13.488037 0 1051000 -13.488039 -13.488039 0.058321358 0.052331505 0.037565269 0.0850673 -13.488039 0 1051100 -13.488039 -13.488039 0.0030674886 -0.0065476875 -0.02229496 0.038045113 -13.488039 0 1051200 -13.488039 -13.488039 -0.0044927508 -0.0071120814 -0.0010328777 -0.0053332934 -13.488039 0 1051300 -13.488039 -13.488039 -8.3084791e-05 -0.00067920706 0.00053055658 -0.0001006039 -13.488039 0 1051400 -13.488039 -13.488039 4.5740705e-05 -0.00025837032 0.00039573861 -1.4617285e-07 -13.488039 0 1051500 -13.488039 -13.488039 -1.471099e-06 -9.3646867e-06 1.8569606e-06 3.0944292e-06 -13.488039 0 1051600 -13.488039 -13.488039 5.0765529e-08 6.77021e-08 3.650862e-08 4.8085867e-08 -13.488039 0 1051700 -13.488039 -13.488039 5.4518693e-10 7.1550103e-09 -2.1504949e-08 1.5985499e-08 -13.488039 0 1051800 -13.488039 -13.488039 -2.0605911e-09 1.6113989e-09 -5.7479923e-09 -2.04518e-09 -13.488039 0 1051819 -13.488039 -13.488039 4.6993242e-09 9.4057486e-09 2.5304072e-09 2.1618169e-09 -13.488039 0 Loop time of 8.30801 on 1 procs for 1268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4879067291 -13.4880391814 -13.4880391814 Force two-norm initial, final = 0.0528726 4.16422e-11 Force max component initial, final = 0.0473246 3.04836e-11 Final line search alpha, max atom move = 1 3.04836e-11 Iterations, force evaluations = 1268 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0446 | 8.0446 | 8.0446 | 0.0 | 96.83 Neigh | 0.0187 | 0.0187 | 0.0187 | 0.0 | 0.23 Comm | 0.061811 | 0.061811 | 0.061811 | 0.0 | 0.74 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.02 Other | | 0.1812 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1051819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051819 -13.492237 -13.492237 -6.6679657 4.9662568 -7.1133137 -17.85684 -13.492237 0 1051900 -13.492429 -13.492429 -0.71268939 -0.78632646 -0.3829517 -0.96879002 -13.492429 0 1052000 -13.492434 -13.492434 0.07389729 -0.21399571 0.56822194 -0.13253436 -13.492434 0 1052100 -13.492436 -13.492436 -0.030557666 0.13384302 -0.036020146 -0.18949587 -13.492436 0 1052200 -13.492437 -13.492437 0.01729269 0.18218876 -0.29503078 0.16472009 -13.492437 0 1052300 -13.492437 -13.492437 0.0044078907 0.001765178 0.002284049 0.0091744451 -13.492437 0 1052400 -13.492437 -13.492437 0.0029457175 -0.0086892852 -0.0086643191 0.026190757 -13.492437 0 1052500 -13.492437 -13.492437 -0.0014375989 -0.0025157162 -0.0022726635 0.00047558289 -13.492437 0 1052502 -13.492437 -13.492437 0.00043756323 0.00082589584 0.000784031 -0.00029723715 -13.492437 0 Loop time of 4.47266 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4922371437 -13.4924374175 -13.4924374175 Force two-norm initial, final = 0.0654668 4.11865e-06 Force max component initial, final = 0.0578771 2.676e-06 Final line search alpha, max atom move = 1 2.676e-06 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.314 | 4.314 | 4.314 | 0.0 | 96.45 Neigh | 0.026836 | 0.026836 | 0.026836 | 0.0 | 0.60 Comm | 0.03408 | 0.03408 | 0.03408 | 0.0 | 0.76 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.02 Other | | 0.09673 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 28 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 : 1052502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052502 -13.497029 -13.497029 -7.1206346 6.453054 -8.600171 -19.214787 -13.497029 0 1052600 -13.497265 -13.497265 0.333991 0.22236014 0.30713644 0.4724764 -13.497265 0 1052700 -13.497268 -13.497268 -0.069285798 -0.029570719 -0.06711656 -0.11117012 -13.497268 0 1052800 -13.497269 -13.497269 -0.10730193 -0.053844384 -0.17513785 -0.09292355 -13.497269 0 1052900 -13.497269 -13.497269 -0.00047766806 -0.00048232595 -0.00016075257 -0.00078992568 -13.497269 0 1052929 -13.497269 -13.497269 -0.0021047015 -0.00087668465 -0.0027218076 -0.0027156123 -13.497269 0 Loop time of 2.75195 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4970285407 -13.4972690539 -13.4972690539 Force two-norm initial, final = 0.0725544 1.32815e-05 Force max component initial, final = 0.0622646 8.81862e-06 Final line search alpha, max atom move = 1 8.81862e-06 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6417 | 2.6417 | 2.6417 | 0.0 | 96.00 Neigh | 0.027269 | 0.027269 | 0.027269 | 0.0 | 0.99 Comm | 0.022225 | 0.022225 | 0.022225 | 0.0 | 0.81 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.02 Other | | 0.06015 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052929 -13.501652 -13.501652 -6.9128965 7.7579227 -9.9447734 -18.551839 -13.501652 0 1053000 -13.501869 -13.501869 0.60254224 0.5359374 0.7709154 0.50077391 -13.501869 0 1053100 -13.501873 -13.501873 -0.0055709012 0.0079741293 0.034836024 -0.059522856 -13.501873 0 1053200 -13.501873 -13.501873 0.00016063217 0.00021155592 2.2180482e-05 0.00024816012 -13.501873 0 1053285 -13.501873 -13.501873 5.6064509e-05 5.5931834e-05 5.6852067e-05 5.5409626e-05 -13.501873 0 Loop time of 2.33905 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5016516781 -13.5018732588 -13.5018732588 Force two-norm initial, final = 0.0737586 3.89055e-07 Force max component initial, final = 0.0601019 1.84168e-07 Final line search alpha, max atom move = 0.5 9.20838e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2467 | 2.2467 | 2.2467 | 0.0 | 96.05 Neigh | 0.022355 | 0.022355 | 0.022355 | 0.0 | 0.96 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 0.80 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.02 Other | | 0.05069 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053285 -13.505144 -13.505144 -5.1057335 9.3279245 -10.802502 -13.842623 -13.505144 0 1053300 -13.505248 -13.505248 -0.34955429 -1.4542058 -0.19524862 0.60079149 -13.505248 0 1053400 -13.505269 -13.505269 -0.072590709 -0.18069523 0.016953528 -0.054030425 -13.505269 0 1053500 -13.505269 -13.505269 0.15096893 0.1280634 0.10835584 0.21648755 -13.505269 0 1053600 -13.50527 -13.50527 -0.066952972 -0.051344211 -0.032567815 -0.11694689 -13.50527 0 1053700 -13.50527 -13.50527 0.017125255 -0.049830312 0.12626762 -0.025061545 -13.50527 0 1053800 -13.50527 -13.50527 -0.010691271 -0.03023031 0.002840941 -0.0046844456 -13.50527 0 1053900 -13.50527 -13.50527 0.018475941 0.012857578 0.030652262 0.011917983 -13.50527 0 1054000 -13.50527 -13.50527 -0.015341611 -0.015192709 -0.016215249 -0.014616874 -13.50527 0 1054100 -13.50527 -13.50527 -0.002035803 -0.00095719047 -0.00049591347 -0.0046543052 -13.50527 0 1054200 -13.50527 -13.50527 -9.1777797e-06 -5.6743375e-05 -8.0982551e-05 0.00011019259 -13.50527 0 1054300 -13.50527 -13.50527 1.7564099e-05 2.9205203e-05 3.2220758e-05 -8.7336636e-06 -13.50527 0 1054400 -13.50527 -13.50527 3.5048349e-05 2.9499609e-05 5.3222929e-05 2.2422507e-05 -13.50527 0 1054500 -13.50527 -13.50527 1.021218e-05 1.1512444e-05 5.2143204e-06 1.3909775e-05 -13.50527 0 1054547 -13.50527 -13.50527 -8.2777255e-08 -1.657555e-07 -1.3622824e-07 5.3651972e-08 -13.50527 0 Loop time of 8.19687 on 1 procs for 1262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5051435289 -13.5052702744 -13.5052702744 Force two-norm initial, final = 0.0650816 1.50599e-09 Force max component initial, final = 0.0448356 5.36654e-10 Final line search alpha, max atom move = 1 5.36654e-10 Iterations, force evaluations = 1262 2519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9408 | 7.9408 | 7.9408 | 0.0 | 96.88 Neigh | 0.013651 | 0.013651 | 0.013651 | 0.0 | 0.17 Comm | 0.061221 | 0.061221 | 0.061221 | 0.0 | 0.75 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.02 Other | | 0.1795 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 1054547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054547 -13.50623 -13.50623 -1.4197939 10.679789 -10.915047 -4.0241237 -13.50623 0 1054600 -13.506249 -13.506249 0.067903319 0.36296785 -0.033199642 -0.12605825 -13.506249 0 1054700 -13.50625 -13.50625 -0.00059698953 -0.0023704752 -0.0021544467 0.0027339533 -13.50625 0 1054800 -13.50625 -13.50625 -0.0015587078 -0.0071008771 -0.002776832 0.0052015858 -13.50625 0 1054900 -13.50625 -13.50625 -9.0202744e-06 0.00047013066 -0.00073077718 0.0002335857 -13.50625 0 1054925 -13.50625 -13.50625 -1.5861216e-05 -9.804311e-06 -3.3845426e-05 -3.9339118e-06 -13.50625 0 Loop time of 2.39293 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5062304278 -13.5062496659 -13.5062496659 Force two-norm initial, final = 0.0512189 2.24533e-07 Force max component initial, final = 0.0353477 1.09628e-07 Final line search alpha, max atom move = 0.5 5.48141e-08 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3158 | 2.3158 | 2.3158 | 0.0 | 96.78 Neigh | 0.0059495 | 0.0059495 | 0.0059495 | 0.0 | 0.25 Comm | 0.018216 | 0.018216 | 0.018216 | 0.0 | 0.76 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.02 Other | | 0.05246 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 Neighbor list builds = 7 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 : 1054925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054925 -13.503729 -13.503729 3.9771224 11.434566 -10.050932 10.547733 -13.503729 0 1055000 -13.5038 -13.5038 -0.23869867 0.039301939 -0.39126469 -0.36413326 -13.5038 0 1055100 -13.503801 -13.503801 0.060416826 -0.045819981 0.17387159 0.053198863 -13.503801 0 1055200 -13.503801 -13.503801 -0.031017394 -0.073834673 -0.059468183 0.040250674 -13.503801 0 1055300 -13.503801 -13.503801 -0.0037101083 -0.0048138898 -0.018693994 0.012377559 -13.503801 0 1055400 -13.503801 -13.503801 -0.015551276 -0.01322867 0.0050037131 -0.03842887 -13.503801 0 1055500 -13.503801 -13.503801 -0.0021568556 0.011626382 -0.0051712889 -0.01292566 -13.503801 0 1055600 -13.503801 -13.503801 -0.0012142531 0.00013473641 -0.0031085391 -0.00066895679 -13.503801 0 1055700 -13.503801 -13.503801 -0.00040953887 0.0012898657 -0.00021728496 -0.0023011973 -13.503801 0 1055800 -13.503801 -13.503801 -7.4009349e-06 -3.1309652e-05 -1.2342961e-05 2.1449809e-05 -13.503801 0 1055868 -13.503801 -13.503801 -3.9127107e-06 -1.2920034e-05 -5.9737491e-06 7.1556513e-06 -13.503801 0 Loop time of 6.13344 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5037294101 -13.5038012023 -13.5038012023 Force two-norm initial, final = 0.0604016 6.77589e-08 Force max component initial, final = 0.0370285 4.18349e-08 Final line search alpha, max atom move = 1 4.18349e-08 Iterations, force evaluations = 943 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9466 | 5.9466 | 5.9466 | 0.0 | 96.95 Neigh | 0.0046313 | 0.0046313 | 0.0046313 | 0.0 | 0.08 Comm | 0.045917 | 0.045917 | 0.045917 | 0.0 | 0.75 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.02 Other | | 0.1351 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 1055868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055868 -13.497261 -13.497261 10.05907 11.067651 -8.2168711 27.32643 -13.497261 0 1055900 -13.497645 -13.497645 -0.44161617 -0.32174939 -0.62103737 -0.38206175 -13.497645 0 1056000 -13.497681 -13.497681 0.22771792 0.30114292 0.32452317 0.057487671 -13.497681 0 1056100 -13.497683 -13.497683 -0.039704168 -0.01425871 -0.1269931 0.022139309 -13.497683 0 1056200 -13.497683 -13.497683 -0.029781519 0.001497988 0.106476 -0.19731854 -13.497683 0 1056300 -13.497684 -13.497684 0.026548118 0.028685262 -0.021719561 0.072678653 -13.497684 0 1056400 -13.497684 -13.497684 -0.010521125 -0.0098547544 -0.010327612 -0.011381009 -13.497684 0 1056500 -13.497684 -13.497684 0.0053954896 0.0049478146 0.010277325 0.00096132888 -13.497684 0 1056600 -13.497684 -13.497684 -0.0011609818 -0.0088524222 0.0020620376 0.003307439 -13.497684 0 1056700 -13.497684 -13.497684 0.0001969643 1.9534134e-05 8.9927702e-05 0.00048143107 -13.497684 0 1056800 -13.497684 -13.497684 1.8524773e-05 -9.3299576e-06 2.7580485e-05 3.7323792e-05 -13.497684 0 1056867 -13.497684 -13.497684 5.4965967e-06 2.2710636e-06 7.2164926e-06 7.0022338e-06 -13.497684 0 Loop time of 6.47341 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4972613816 -13.4976838676 -13.4976838676 Force two-norm initial, final = 0.100897 3.70289e-08 Force max component initial, final = 0.0885013 2.33832e-08 Final line search alpha, max atom move = 1 2.33832e-08 Iterations, force evaluations = 999 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2507 | 6.2507 | 6.2507 | 0.0 | 96.56 Neigh | 0.029753 | 0.029753 | 0.029753 | 0.0 | 0.46 Comm | 0.04998 | 0.04998 | 0.04998 | 0.0 | 0.77 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.02 Other | | 0.1417 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 1056867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056867 -13.48765 -13.48765 15.325838 9.3883097 -6.0749378 42.664141 -13.48765 0 1056900 -13.48852 -13.48852 -2.4998054 -2.9591482 -3.3420084 -1.1982595 -13.48852 0 1057000 -13.488612 -13.488612 -0.022296711 -0.014562942 -0.027971626 -0.024355565 -13.488612 0 1057100 -13.488614 -13.488614 0.073253234 -0.032271458 0.13312478 0.11890638 -13.488614 0 1057200 -13.488614 -13.488614 -0.097637501 -0.17192251 -0.068075549 -0.052914442 -13.488614 0 1057300 -13.488614 -13.488614 0.02627637 0.014427931 -0.012297363 0.076698542 -13.488614 0 1057400 -13.488614 -13.488614 0.00066321147 0.00060933952 0.00066707631 0.00071321859 -13.488614 0 1057500 -13.488614 -13.488614 0.0011946123 0.0014387667 0.0012025087 0.00094256156 -13.488614 0 1057509 -13.488614 -13.488614 -7.8802504e-05 -0.00010176727 -0.00012017099 -1.4469254e-05 -13.488614 0 Loop time of 4.22302 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 = -13.4876496847 -13.488613879 -13.488613879 Force two-norm initial, final = 0.145848 6.08534e-07 Force max component initial, final = 0.138215 3.89524e-07 Final line search alpha, max atom move = 1 3.89524e-07 Iterations, force evaluations = 642 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0732 | 4.0732 | 4.0732 | 0.0 | 96.45 Neigh | 0.025838 | 0.025838 | 0.025838 | 0.0 | 0.61 Comm | 0.03224 | 0.03224 | 0.03224 | 0.0 | 0.76 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.02 Other | | 0.09089 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 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 : 1057509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057509 -13.476433 -13.476433 18.655767 6.9634318 -3.979403 52.983272 -13.476433 0 1057600 -13.477824 -13.477824 -0.50923623 -1.2072196 0.35999755 -0.68048662 -13.477824 0 1057700 -13.477837 -13.477837 -0.056200369 -0.40502574 0.065724005 0.17070063 -13.477837 0 1057800 -13.477841 -13.477841 0.44881443 0.81402892 -0.011945519 0.54435989 -13.477841 0 1057900 -13.477849 -13.477849 0.090059174 0.1465114 -0.35152471 0.47519083 -13.477849 0 1058000 -13.47785 -13.47785 -0.016848112 -0.021832526 0.0062106706 -0.034922481 -13.47785 0 1058100 -13.47785 -13.47785 -0.00067290974 -0.00012178885 -0.0013132124 -0.000583728 -13.47785 0 1058200 -13.47785 -13.47785 -0.00010316148 -0.00037299914 -0.00033257226 0.00039608698 -13.47785 0 1058300 -13.47785 -13.47785 -0.00099675019 -0.0011142183 -0.00057857766 -0.0012974546 -13.47785 0 1058400 -13.47785 -13.47785 3.1264957e-06 2.2315004e-06 4.0155982e-06 3.1323887e-06 -13.47785 0 1058500 -13.47785 -13.47785 -9.0855817e-07 -3.5161623e-07 -1.1277277e-06 -1.2463306e-06 -13.47785 0 1058572 -13.47785 -13.47785 -1.3502628e-09 -6.0103051e-10 -1.3566445e-09 -2.0931134e-09 -13.47785 0 Loop time of 6.90455 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4764328852 -13.4778497261 -13.4778497261 Force two-norm initial, final = 0.177372 9.64512e-11 Force max component initial, final = 0.171722 2.44216e-11 Final line search alpha, max atom move = 0.5 1.22108e-11 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6718 | 6.6718 | 6.6718 | 0.0 | 96.63 Neigh | 0.028746 | 0.028746 | 0.028746 | 0.0 | 0.42 Comm | 0.052193 | 0.052193 | 0.052193 | 0.0 | 0.76 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.02 Other | | 0.1505 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1058572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058572 -13.465004 -13.465004 19.864721 4.2724989 -2.3559517 57.677615 -13.465004 0 1058600 -13.466495 -13.466495 0.73631641 0.4640697 1.2358672 0.5090123 -13.466495 0 1058700 -13.466613 -13.466613 0.33057992 -0.010198421 1.793295 -0.79135677 -13.466613 0 1058800 -13.466616 -13.466616 -0.10722082 0.079082133 -0.25420897 -0.14653563 -13.466616 0 1058900 -13.466617 -13.466617 0.043868836 -0.075189556 0.09345022 0.11334584 -13.466617 0 1059000 -13.466617 -13.466617 -0.034079589 -0.11626562 -0.06549103 0.079517884 -13.466617 0 1059100 -13.466617 -13.466617 -0.061191553 -0.057713741 -0.078329241 -0.047531679 -13.466617 0 1059200 -13.466617 -13.466617 -0.012030434 -0.0016651699 -0.0065482983 -0.027877833 -13.466617 0 1059278 -13.466617 -13.466617 -4.6726807e-07 7.547947e-06 -5.6353043e-06 -3.314447e-06 -13.466617 0 Loop time of 4.52914 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4650040227 -13.4666171747 -13.4666171747 Force two-norm initial, final = 0.191631 1.16657e-06 Force max component initial, final = 0.187041 2.149e-07 Final line search alpha, max atom move = 0.5 1.0745e-07 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3485 | 4.3485 | 4.3485 | 0.0 | 96.01 Neigh | 0.044339 | 0.044339 | 0.044339 | 0.0 | 0.98 Comm | 0.036546 | 0.036546 | 0.036546 | 0.0 | 0.81 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.02 Other | | 0.09883 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 1059278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059278 -13.454201 -13.454201 19.395922 1.9249425 -1.2306651 57.493487 -13.454201 0 1059300 -13.455628 -13.455628 2.0392457 0.57276355 5.0233509 0.52162258 -13.455628 0 1059400 -13.455759 -13.455759 -0.43309713 -0.36871752 -0.71209042 -0.21848344 -13.455759 0 1059500 -13.455761 -13.455761 -0.17318382 -0.13482313 -0.18738968 -0.19733866 -13.455761 0 1059600 -13.455764 -13.455764 -0.16972468 -0.1375941 -0.2636287 -0.10795125 -13.455764 0 1059700 -13.455766 -13.455766 0.12508381 0.26055472 0.10831589 0.0063808112 -13.455766 0 1059800 -13.455767 -13.455767 0.045871555 0.1181697 0.044395706 -0.024950746 -13.455767 0 1059900 -13.455768 -13.455768 0.066575674 0.20867709 -0.052755075 0.043805006 -13.455768 0 1060000 -13.455768 -13.455768 -0.031933082 -0.027841444 -0.19493798 0.12698018 -13.455768 0 1060100 -13.455768 -13.455768 -0.0077643661 -0.018864459 0.0071979432 -0.011626583 -13.455768 0 1060200 -13.455768 -13.455768 -0.0012510207 0.010154786 -0.011759968 -0.0021478803 -13.455768 0 1060300 -13.455768 -13.455768 -0.002099222 -0.0096869986 -0.01100637 0.014395703 -13.455768 0 1060400 -13.455768 -13.455768 -0.0029147299 -0.0088138422 -0.00039693277 0.00046658527 -13.455768 0 1060500 -13.455768 -13.455768 0.0010165707 0.0024883014 -0.00024784493 0.00080925573 -13.455768 0 1060600 -13.455768 -13.455768 -0.001277862 -0.0030730368 0.00060027401 -0.0013608232 -13.455768 0 1060684 -13.455768 -13.455768 3.2882356e-05 4.7964713e-05 4.8436762e-05 2.2455935e-06 -13.455768 0 Loop time of 9.14509 on 1 procs for 1406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4542010451 -13.4557681068 -13.4557681068 Force two-norm initial, final = 0.190503 3.07242e-07 Force max component initial, final = 0.186558 1.57261e-07 Final line search alpha, max atom move = 0.5 7.86304e-08 Iterations, force evaluations = 1406 2811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8474 | 8.8474 | 8.8474 | 0.0 | 96.74 Neigh | 0.026291 | 0.026291 | 0.026291 | 0.0 | 0.29 Comm | 0.069064 | 0.069064 | 0.069064 | 0.0 | 0.76 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.02 Other | | 0.2006 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 29 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 : 1060684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060684 -13.444434 -13.444434 17.808043 -0.11396491 -0.58000357 54.118098 -13.444434 0 1060700 -13.445606 -13.445606 -21.384894 -15.053886 -12.506912 -36.593883 -13.445606 0 1060800 -13.4458 -13.4458 -0.68570068 3.4367779 -2.6447341 -2.8491458 -13.4458 0 1060900 -13.445807 -13.445807 0.10919461 -0.28759824 -0.03517683 0.65035889 -13.445807 0 1061000 -13.445808 -13.445808 -0.017611909 0.1830708 -0.22816461 -0.0077419177 -13.445808 0 1061100 -13.445809 -13.445809 -0.036436272 0.086511561 -0.11547482 -0.080345554 -13.445809 0 1061200 -13.445809 -13.445809 -0.00055506466 -0.00099123941 -0.00064165645 -3.229813e-05 -13.445809 0 1061300 -13.445809 -13.445809 -0.00017080822 -0.0002595994 3.3487921e-05 -0.00028631318 -13.445809 0 1061390 -13.445809 -13.445809 4.9294129e-10 6.9726849e-09 1.1694388e-08 -1.7188249e-08 -13.445809 0 Loop time of 4.59345 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4444335447 -13.4458088934 -13.4458088934 Force two-norm initial, final = 0.179192 2.00409e-09 Force max component initial, final = 0.175716 4.75196e-10 Final line search alpha, max atom move = 0.5 2.37598e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4165 | 4.4165 | 4.4165 | 0.0 | 96.15 Neigh | 0.039135 | 0.039135 | 0.039135 | 0.0 | 0.85 Comm | 0.036527 | 0.036527 | 0.036527 | 0.0 | 0.80 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.02 Other | | 0.1003 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1061390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061390 -13.435867 -13.435867 15.909716 -1.1105206 -0.17984644 49.019514 -13.435867 0 1061400 -13.436733 -13.436733 -13.904373 -22.575049 -23.183609 4.0455398 -13.436733 0 1061500 -13.436979 -13.436979 -0.6979695 -0.70331186 -1.0035347 -0.38706199 -13.436979 0 1061600 -13.436984 -13.436984 -0.29386098 -0.39941142 -0.42524633 -0.056925196 -13.436984 0 1061700 -13.436987 -13.436987 -0.13698698 -0.39327703 0.062691047 -0.080374946 -13.436987 0 1061800 -13.43699 -13.43699 -0.0026999869 -0.010863189 -0.017344394 0.020107622 -13.43699 0 1061900 -13.43699 -13.43699 -0.0036997005 -0.0047541272 -0.0029371394 -0.003407835 -13.43699 0 1062000 -13.43699 -13.43699 -0.0035880026 0.0013230054 0.0010536017 -0.013140615 -13.43699 0 1062100 -13.43699 -13.43699 -0.00061650021 0.0022483383 -0.0078942955 0.0037964565 -13.43699 0 1062200 -13.43699 -13.43699 0.00092189311 0.0018198309 0.0011400475 -0.00019419908 -13.43699 0 1062300 -13.43699 -13.43699 -3.385416e-05 -0.00067707459 0.00054975893 2.5753183e-05 -13.43699 0 1062400 -13.43699 -13.43699 -3.5237846e-06 -1.1720708e-07 -1.213937e-05 1.6852234e-06 -13.43699 0 1062464 -13.43699 -13.43699 -3.03458e-09 1.9509976e-08 -9.4751569e-09 -1.9138559e-08 -13.43699 0 Loop time of 7.01983 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4358672594 -13.4369899679 -13.4369899679 Force two-norm initial, final = 0.162339 6.48702e-10 Force max component initial, final = 0.159258 1.45102e-10 Final line search alpha, max atom move = 0.5 7.25511e-11 Iterations, force evaluations = 1074 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7827 | 6.7827 | 6.7827 | 0.0 | 96.62 Neigh | 0.027739 | 0.027739 | 0.027739 | 0.0 | 0.40 Comm | 0.053691 | 0.053691 | 0.053691 | 0.0 | 0.76 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.02 Other | | 0.1543 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1062464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062464 -13.43799 -13.43799 -1.625305 -0.38032142 0.58566239 -5.0812558 -13.43799 0 1062500 -13.438002 -13.438002 0.163027 -0.10048917 0.41122814 0.17834202 -13.438002 0 1062600 -13.438003 -13.438003 -0.17560905 -0.21843462 -0.07086307 -0.23752947 -13.438003 0 1062700 -13.438003 -13.438003 -0.049936592 -0.10296931 0.073134242 -0.11997471 -13.438003 0 1062800 -13.438004 -13.438004 0.015756369 0.056126168 0.061722064 -0.070579125 -13.438004 0 1062900 -13.438004 -13.438004 -0.00053277408 -0.0008981405 -0.00066114723 -3.9034518e-05 -13.438004 0 1063000 -13.438004 -13.438004 -0.002310662 -0.0032704923 -0.0014006551 -0.0022608385 -13.438004 0 1063100 -13.438004 -13.438004 1.0519173e-06 1.2921409e-06 2.6777806e-06 -8.141695e-07 -13.438004 0 1063167 -13.438004 -13.438004 3.8516766e-08 6.6707442e-08 -2.048384e-07 2.5368126e-07 -13.438004 0 Loop time of 4.5801 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4379895446 -13.4380036544 -13.4380036544 Force two-norm initial, final = 0.0169772 2.18281e-09 Force max component initial, final = 0.0165177 8.24645e-10 Final line search alpha, max atom move = 1 8.24645e-10 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4422 | 4.4422 | 4.4422 | 0.0 | 96.99 Neigh | 0.0019681 | 0.0019681 | 0.0019681 | 0.0 | 0.04 Comm | 0.034183 | 0.034183 | 0.034183 | 0.0 | 0.75 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.02 Other | | 0.1008 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063167 -13.429517 -13.429517 13.744351 -1.8207613 0.15237641 42.901438 -13.429517 0 1063200 -13.430315 -13.430315 0.45601053 0.27802599 0.64174457 0.44826104 -13.430315 0 1063300 -13.430376 -13.430376 -0.30555144 0.16600123 -0.6923758 -0.39027976 -13.430376 0 1063400 -13.43038 -13.43038 -0.1366052 -0.37085725 -0.11641268 0.077454336 -13.43038 0 1063500 -13.43038 -13.43038 0.062404801 0.24807286 -0.061268708 0.00041025234 -13.43038 0 1063600 -13.430382 -13.430382 -0.0056364614 0.012205497 0.0046818256 -0.033796707 -13.430382 0 1063700 -13.430382 -13.430382 -0.025276117 -0.0095468127 -0.0070949827 -0.059186557 -13.430382 0 1063800 -13.430382 -13.430382 8.251126e-05 -0.005826496 -0.023846858 0.029920888 -13.430382 0 1063900 -13.430382 -13.430382 0.0039425536 0.027141692 -0.0012059704 -0.014108061 -13.430382 0 1064000 -13.430382 -13.430382 -0.020928403 -0.00672947 -0.046432355 -0.0096233844 -13.430382 0 1064100 -13.430382 -13.430382 0.0040696808 0.0064152862 0.00065359606 0.0051401601 -13.430382 0 1064200 -13.430382 -13.430382 -0.003100453 0.004894387 -0.0010698888 -0.013125857 -13.430382 0 1064300 -13.430382 -13.430382 -0.0013034988 -0.0018530396 -0.00057033894 -0.0014871179 -13.430382 0 1064342 -13.430382 -13.430382 -0.00080363788 -0.0015321776 -0.0010287705 0.00015003445 -13.430382 0 Loop time of 7.64481 on 1 procs for 1175 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4295172623 -13.430381773 -13.430381773 Force two-norm initial, final = 0.14217 6.21294e-06 Force max component initial, final = 0.139451 4.98318e-06 Final line search alpha, max atom move = 1 4.98318e-06 Iterations, force evaluations = 1175 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3962 | 7.3962 | 7.3962 | 0.0 | 96.75 Neigh | 0.021315 | 0.021315 | 0.021315 | 0.0 | 0.28 Comm | 0.057677 | 0.057677 | 0.057677 | 0.0 | 0.75 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.02 Other | | 0.1681 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 1064342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064342 -13.423297 -13.423297 11.581793 -2.1117001 0.16806053 36.689018 -13.423297 0 1064400 -13.423904 -13.423904 0.7443121 1.6515728 -2.7216197 3.3029831 -13.423904 0 1064500 -13.423934 -13.423934 -0.15774404 -0.16951237 0.022202552 -0.32592229 -13.423934 0 1064600 -13.423934 -13.423934 -0.12434128 -0.18427534 -0.22490319 0.03615469 -13.423934 0 1064700 -13.423934 -13.423934 -0.0087003355 -0.0067338133 -0.0083262166 -0.011040977 -13.423934 0 1064800 -13.423934 -13.423934 -0.0062365889 0.0047808818 -0.010349419 -0.01314123 -13.423934 0 1064900 -13.423934 -13.423934 -0.00046275565 0.00033800332 -0.0011179174 -0.00060835283 -13.423934 0 1065000 -13.423934 -13.423934 -5.5103272e-05 -0.00010712613 -0.00010260458 4.4420892e-05 -13.423934 0 1065061 -13.423934 -13.423934 2.4823086e-06 8.9404945e-06 -4.1805327e-06 2.686964e-06 -13.423934 0 Loop time of 4.60776 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4232974243 -13.4239341298 -13.4239341298 Force two-norm initial, final = 0.121677 5.97591e-08 Force max component initial, final = 0.119318 2.90901e-08 Final line search alpha, max atom move = 0.5 1.4545e-08 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4375 | 4.4375 | 4.4375 | 0.0 | 96.31 Neigh | 0.032683 | 0.032683 | 0.032683 | 0.0 | 0.71 Comm | 0.036265 | 0.036265 | 0.036265 | 0.0 | 0.79 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.02 Other | | 0.1003 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1065061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065061 -13.418181 -13.418181 9.6492771 -2.0165958 0.41055282 30.553874 -13.418181 0 1065100 -13.418586 -13.418586 1.5918675 2.6268332 3.0281082 -0.87933874 -13.418586 0 1065200 -13.418625 -13.418625 0.056252375 -0.1264781 0.25491605 0.040319179 -13.418625 0 1065300 -13.418625 -13.418625 0.012134327 -0.0013449274 0.018442968 0.01930494 -13.418625 0 1065400 -13.418625 -13.418625 0.0034837931 0.0035337846 0.004293644 0.0026239506 -13.418625 0 1065500 -13.418625 -13.418625 0.0078994347 0.0062884397 0.023423846 -0.0060139813 -13.418625 0 1065600 -13.418625 -13.418625 0.00067555199 0.0019627972 -9.2278139e-05 0.00015613693 -13.418625 0 1065700 -13.418625 -13.418625 6.6564021e-05 3.8623769e-05 -5.8256354e-05 0.00021932465 -13.418625 0 1065740 -13.418625 -13.418625 1.5055981e-05 1.0806322e-05 3.7485977e-05 -3.1243565e-06 -13.418625 0 Loop time of 4.39845 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4181805834 -13.4186248766 -13.4186248766 Force two-norm initial, final = 0.101385 1.43742e-07 Force max component initial, final = 0.0994094 1.22005e-07 Final line search alpha, max atom move = 1 1.22005e-07 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.247 | 4.247 | 4.247 | 0.0 | 96.56 Neigh | 0.021787 | 0.021787 | 0.021787 | 0.0 | 0.50 Comm | 0.033389 | 0.033389 | 0.033389 | 0.0 | 0.76 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.02 Other | | 0.09536 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1065740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065740 -13.414111 -13.414111 7.4938553 -2.0009118 0.22109896 24.261379 -13.414111 0 1065800 -13.414389 -13.414389 -0.048006526 -0.14655862 0.074735387 -0.072196346 -13.414389 0 1065900 -13.414396 -13.414396 -0.010186283 -0.0028612368 0.0098028536 -0.037500466 -13.414396 0 1066000 -13.414397 -13.414397 0.0060517587 0.01029121 0.0082785336 -0.000414467 -13.414397 0 1066100 -13.414397 -13.414397 0.0036655104 0.0064277417 0.0058144634 -0.0012456739 -13.414397 0 1066200 -13.414397 -13.414397 -0.00029595901 0.00021281657 0.00048375877 -0.0015844524 -13.414397 0 1066300 -13.414397 -13.414397 -0.00072244938 -0.00062193782 -0.00068462944 -0.00086078089 -13.414397 0 1066368 -13.414397 -13.414397 9.1034534e-05 6.5460766e-05 3.3989136e-05 0.0001736537 -13.414397 0 Loop time of 4.09585 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4141110678 -13.4143965498 -13.4143965498 Force two-norm initial, final = 0.0806131 6.50844e-07 Force max component initial, final = 0.0789663 5.65212e-07 Final line search alpha, max atom move = 1 5.65212e-07 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9631 | 3.9631 | 3.9631 | 0.0 | 96.76 Neigh | 0.01163 | 0.01163 | 0.01163 | 0.0 | 0.28 Comm | 0.03078 | 0.03078 | 0.03078 | 0.0 | 0.75 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.02 Other | | 0.08954 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1066368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066368 -13.411028 -13.411028 5.6555588 -1.5717911 0.1874771 18.350991 -13.411028 0 1066400 -13.411181 -13.411181 -0.1191225 -0.74001564 -0.15369565 0.5363438 -13.411181 0 1066500 -13.411194 -13.411194 -0.073237849 -0.44057889 -0.25346376 0.4743291 -13.411194 0 1066600 -13.411194 -13.411194 0.0029671512 0.0064669986 0.0051153668 -0.0026809117 -13.411194 0 1066700 -13.411194 -13.411194 0.00049385865 -0.0027645366 -0.0010903535 0.005336466 -13.411194 0 1066747 -13.411194 -13.411194 -0.00026870768 -0.00030411768 -0.00028397832 -0.00021802705 -13.411194 0 Loop time of 2.48304 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.411028329 -13.4111941261 -13.4111941261 Force two-norm initial, final = 0.0609951 1.86176e-06 Force max component initial, final = 0.0597474 9.90405e-07 Final line search alpha, max atom move = 1 9.90405e-07 Iterations, force evaluations = 379 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.39 | 2.39 | 2.39 | 0.0 | 96.25 Neigh | 0.018501 | 0.018501 | 0.018501 | 0.0 | 0.75 Comm | 0.01949 | 0.01949 | 0.01949 | 0.0 | 0.78 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.00 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.02 Other | | 0.05454 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1066747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066747 -13.408894 -13.408894 3.8061253 -1.1276339 0.0018903147 12.54412 -13.408894 0 1066800 -13.408971 -13.408971 -0.1477634 -0.53455092 -0.15521961 0.24648033 -13.408971 0 1066900 -13.408974 -13.408974 0.018908322 0.034736426 0.0056207473 0.016367792 -13.408974 0 1067000 -13.408974 -13.408974 0.085138794 0.060837356 0.056820733 0.13775829 -13.408974 0 1067100 -13.408974 -13.408974 0.084109982 0.13487551 0.35773066 -0.24027622 -13.408974 0 1067200 -13.408974 -13.408974 0.0041774833 0.0037650893 0.0040725672 0.0046947933 -13.408974 0 1067300 -13.408974 -13.408974 0.0077756491 0.009720501 0.0048731948 0.0087332514 -13.408974 0 1067400 -13.408974 -13.408974 0.00030783178 0.00058481081 0.00030139923 3.7285289e-05 -13.408974 0 1067500 -13.408974 -13.408974 -2.1221436e-05 -1.8302749e-05 -3.46339e-05 -1.072766e-05 -13.408974 0 1067578 -13.408974 -13.408974 1.0384829e-07 1.2468684e-07 1.2969511e-07 5.7162908e-08 -13.408974 0 Loop time of 5.36177 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.408894343 -13.4089741295 -13.4089741295 Force two-norm initial, final = 0.0417197 7.07996e-10 Force max component initial, final = 0.040851 4.22427e-10 Final line search alpha, max atom move = 1 4.22427e-10 Iterations, force evaluations = 831 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1907 | 5.1907 | 5.1907 | 0.0 | 96.81 Neigh | 0.011314 | 0.011314 | 0.011314 | 0.0 | 0.21 Comm | 0.040701 | 0.040701 | 0.040701 | 0.0 | 0.76 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.02 Other | | 0.1179 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1067578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067578 -13.407684 -13.407684 2.2110269 -0.65441227 0.19207746 7.0954155 -13.407684 0 1067600 -13.407707 -13.407707 -0.041625962 -0.033212592 -0.039910126 -0.051755168 -13.407707 0 1067700 -13.40771 -13.40771 0.024788564 0.05133494 -0.026454801 0.049485554 -13.40771 0 1067800 -13.40771 -13.40771 -0.07009732 -0.073071682 -0.051384129 -0.085836151 -13.40771 0 1067900 -13.40771 -13.40771 -0.045564673 -0.029939655 -0.071340194 -0.035414171 -13.40771 0 1068000 -13.40771 -13.40771 -0.00074397669 -0.00022280287 -0.001015352 -0.00099377517 -13.40771 0 1068100 -13.40771 -13.40771 -8.4611544e-05 -1.3808627e-05 -0.00032863727 8.8611265e-05 -13.40771 0 1068200 -13.40771 -13.40771 -9.0104628e-06 -6.7192582e-05 -8.3475474e-05 0.00012363667 -13.40771 0 1068284 -13.40771 -13.40771 1.5917888e-09 -5.9437224e-09 1.8827673e-09 8.8363217e-09 -13.40771 0 Loop time of 4.51714 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4076835277 -13.4077097568 -13.4077097568 Force two-norm initial, final = 0.023616 9.10315e-09 Force max component initial, final = 0.0231107 2.0725e-09 Final line search alpha, max atom move = 0.5 1.03625e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3757 | 4.3757 | 4.3757 | 0.0 | 96.87 Neigh | 0.0063188 | 0.0063188 | 0.0063188 | 0.0 | 0.14 Comm | 0.034072 | 0.034072 | 0.034072 | 0.0 | 0.75 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.02 Other | | 0.1 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1068284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068284 -13.40738 -13.40738 0.50541272 -0.28108479 -0.037896165 1.8352191 -13.40738 0 1068300 -13.407382 -13.407382 0.1277983 0.15399317 0.26122221 -0.031820472 -13.407382 0 1068400 -13.407382 -13.407382 -0.0024830036 -0.0012413113 -0.0029512457 -0.0032564538 -13.407382 0 1068500 -13.407382 -13.407382 -0.00022407831 -0.00044658659 8.0746481e-05 -0.00030639481 -13.407382 0 1068600 -13.407382 -13.407382 -9.45904e-07 -3.9722001e-06 -1.2730864e-06 2.4075746e-06 -13.407382 0 1068639 -13.407382 -13.407382 -7.5021865e-09 -8.2406455e-09 -5.0528416e-09 -9.2130724e-09 -13.407382 0 Loop time of 2.23759 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.407380246 -13.4073820314 -13.4073820314 Force two-norm initial, final = 0.00615254 1.69272e-09 Force max component initial, final = 0.00597813 3.80109e-10 Final line search alpha, max atom move = 0.5 1.90055e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1691 | 2.1691 | 2.1691 | 0.0 | 96.94 Neigh | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.07 Comm | 0.016842 | 0.016842 | 0.016842 | 0.0 | 0.75 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.02 Other | | 0.04958 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1068639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068639 -13.40797 -13.40797 -1.0407594 0.26356023 -0.10767957 -3.2781589 -13.40797 0 1068700 -13.407975 -13.407975 -0.0027007477 0.046986341 -0.11167554 0.056586953 -13.407975 0 1068800 -13.407975 -13.407975 0.023062272 0.047914829 -0.033813759 0.055085745 -13.407975 0 1068900 -13.407975 -13.407975 0.018546276 -0.03074674 0.03439091 0.051994659 -13.407975 0 1069000 -13.407975 -13.407975 0.0046946231 0.0087625621 0.0012532863 0.0040680209 -13.407975 0 1069100 -13.407975 -13.407975 4.9831589e-05 1.3539612e-05 8.4464809e-05 5.1490345e-05 -13.407975 0 1069166 -13.407975 -13.407975 -1.4221141e-10 2.8380141e-07 -2.2269852e-07 -6.1529525e-08 -13.407975 0 Loop time of 3.4766 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4079695165 -13.407975148 -13.407975148 Force two-norm initial, final = 0.0108964 8.02447e-09 Force max component initial, final = 0.0106787 1.344e-09 Final line search alpha, max atom move = 0.5 6.71998e-10 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3714 | 3.3714 | 3.3714 | 0.0 | 96.97 Neigh | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.05 Comm | 0.025959 | 0.025959 | 0.025959 | 0.0 | 0.75 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.02 Other | | 0.07692 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 1069166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069166 -13.409458 -13.409458 -2.5540012 0.77023755 -0.13433482 -8.2979062 -13.409458 0 1069200 -13.409492 -13.409492 -0.056026525 0.30118525 -0.13201171 -0.33725312 -13.409492 0 1069300 -13.409495 -13.409495 0.057225573 0.090465413 0.10449877 -0.023287464 -13.409495 0 1069400 -13.409495 -13.409495 0.014638428 0.014244808 0.015603678 0.014066797 -13.409495 0 1069500 -13.409495 -13.409495 0.001795547 0.0013564858 0.001534981 0.0024951742 -13.409495 0 1069600 -13.409495 -13.409495 -0.00028758102 -0.00019985737 -0.00034189972 -0.00032098596 -13.409495 0 1069700 -13.409495 -13.409495 -2.3738659e-05 -2.802056e-05 -2.9694027e-05 -1.3501391e-05 -13.409495 0 1069800 -13.409495 -13.409495 -2.3067637e-08 -4.6010594e-08 -2.7683154e-08 4.4908361e-09 -13.409495 0 1069900 -13.409495 -13.409495 6.2383616e-10 2.6228457e-10 9.790713e-10 6.3015261e-10 -13.409495 0 1070000 -13.409495 -13.409495 -8.3021559e-11 -1.4888249e-10 2.9272917e-12 -1.0310948e-10 -13.409495 0 1070017 -13.409495 -13.409495 -4.7858029e-11 2.5399693e-11 -1.3245884e-10 -3.6514939e-11 -13.409495 0 Loop time of 5.49308 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.409458191 -13.4094950491 -13.4094950491 Force two-norm initial, final = 0.0276008 4.74954e-13 Force max component initial, final = 0.0270294 4.31423e-13 Final line search alpha, max atom move = 1 4.31423e-13 Iterations, force evaluations = 851 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3228 | 5.3228 | 5.3228 | 0.0 | 96.90 Neigh | 0.0065928 | 0.0065928 | 0.0065928 | 0.0 | 0.12 Comm | 0.041098 | 0.041098 | 0.041098 | 0.0 | 0.75 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.02 Other | | 0.1215 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070017 -13.411876 -13.411876 -3.9857422 1.2085476 -0.12403211 -13.041742 -13.411876 0 1070100 -13.41197 -13.41197 0.09689296 0.57961575 -0.1904306 -0.098506273 -13.41197 0 1070200 -13.411971 -13.411971 0.076944929 -0.056579691 0.12954011 0.15787437 -13.411971 0 1070300 -13.411971 -13.411971 0.038853373 0.025294059 0.11403529 -0.02276923 -13.411971 0 1070400 -13.411971 -13.411971 -0.03168787 -0.025615848 -0.029370054 -0.040077709 -13.411971 0 1070500 -13.411971 -13.411971 0.0014289217 0.00057169102 0.0013722026 0.0023428716 -13.411971 0 1070600 -13.411971 -13.411971 0.00089959045 -3.2822197e-05 0.00086401729 0.0018675763 -13.411971 0 1070700 -13.411971 -13.411971 0.00098000742 -2.8548743e-05 0.0009495183 0.0020190527 -13.411971 0 1070800 -13.411971 -13.411971 2.1980632e-05 8.8311299e-06 9.8684846e-06 4.7242283e-05 -13.411971 0 1070900 -13.411971 -13.411971 -3.2344557e-06 -6.0335e-06 -5.0842082e-06 1.414341e-06 -13.411971 0 1071000 -13.411971 -13.411971 -1.767362e-07 5.4493727e-07 1.753721e-07 -1.250518e-06 -13.411971 0 1071074 -13.411971 -13.411971 -2.4978309e-10 -5.9145282e-10 2.0818024e-10 -3.6607669e-10 -13.411971 0 Loop time of 6.92468 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4118763137 -13.4119709426 -13.4119709426 Force two-norm initial, final = 0.0433942 1.23221e-10 Force max component initial, final = 0.0424769 2.08454e-11 Final line search alpha, max atom move = 0.5 1.04227e-11 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7145 | 6.7145 | 6.7145 | 0.0 | 96.96 Neigh | 0.0072773 | 0.0072773 | 0.0072773 | 0.0 | 0.11 Comm | 0.050696 | 0.050696 | 0.050696 | 0.0 | 0.73 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.02 Other | | 0.1508 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071074 -13.415258 -13.415258 -5.6575115 1.3277155 -0.19544491 -18.104805 -13.415258 0 1071100 -13.415414 -13.415414 -1.6381793 -2.7495547 -4.255929 2.0909458 -13.415414 0 1071200 -13.415438 -13.415438 -0.01078463 -0.11178921 -0.16947712 0.24891244 -13.415438 0 1071300 -13.415439 -13.415439 -0.085956059 -0.029789698 -0.095847306 -0.13223117 -13.415439 0 1071400 -13.415439 -13.415439 0.099861044 0.058828007 0.17613428 0.064620845 -13.415439 0 1071500 -13.41544 -13.41544 -0.054047286 -0.058557619 -0.086567614 -0.017016624 -13.41544 0 1071600 -13.41544 -13.41544 -0.0068258141 -0.0065772972 -0.0053218888 -0.0085782562 -13.41544 0 1071700 -13.41544 -13.41544 -0.00078606253 -0.001116917 -0.0002582958 -0.00098297482 -13.41544 0 1071800 -13.41544 -13.41544 -1.128548e-05 -7.7787026e-05 7.0188827e-05 -2.625824e-05 -13.41544 0 1071805 -13.41544 -13.41544 -1.4006205e-06 -2.5057017e-05 -1.1444919e-05 3.2300075e-05 -13.41544 0 Loop time of 4.6875 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.415257617 -13.4154403338 -13.4154403338 Force two-norm initial, final = 0.0601196 7.13453e-07 Force max component initial, final = 0.0589565 1.42814e-07 Final line search alpha, max atom move = 0.5 7.14069e-08 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5287 | 4.5287 | 4.5287 | 0.0 | 96.61 Neigh | 0.020071 | 0.020071 | 0.020071 | 0.0 | 0.43 Comm | 0.035603 | 0.035603 | 0.035603 | 0.0 | 0.76 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.02 Other | | 0.1022 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1071805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071805 -13.419651 -13.419651 -7.2312455 1.5742942 -0.32407926 -22.943951 -13.419651 0 1071900 -13.419949 -13.419949 0.4692745 0.41103677 0.39183402 0.6049527 -13.419949 0 1072000 -13.41995 -13.41995 0.032326789 0.04450465 0.027167857 0.025307859 -13.41995 0 1072100 -13.41995 -13.41995 0.084378871 0.040314653 0.18985663 0.022965324 -13.41995 0 1072200 -13.41995 -13.41995 0.0066405051 0.0066021219 0.0053687552 0.0079506382 -13.41995 0 1072300 -13.41995 -13.41995 -0.00049393064 0.0011001024 -0.0021487524 -0.00043314191 -13.41995 0 1072400 -13.41995 -13.41995 0.00015830424 0.00012692462 0.00056807602 -0.00022008791 -13.41995 0 1072470 -13.41995 -13.41995 -1.1260004e-05 -6.7691006e-06 -1.2759973e-05 -1.4250939e-05 -13.41995 0 Loop time of 4.37236 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4196509302 -13.4199501162 -13.4199501162 Force two-norm initial, final = 0.0761594 8.45806e-08 Force max component initial, final = 0.0746954 4.63945e-08 Final line search alpha, max atom move = 1 4.63945e-08 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2143 | 4.2143 | 4.2143 | 0.0 | 96.38 Neigh | 0.027835 | 0.027835 | 0.027835 | 0.0 | 0.64 Comm | 0.033914 | 0.033914 | 0.033914 | 0.0 | 0.78 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.02 Other | | 0.09549 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072470 -13.425111 -13.425111 -8.7088034 1.6954695 -0.21385059 -27.608029 -13.425111 0 1072500 -13.425503 -13.425503 1.2702029 2.3443634 -0.89655784 2.362803 -13.425503 0 1072600 -13.425548 -13.425548 -0.17722499 -0.04450113 -0.20615455 -0.2810193 -13.425548 0 1072700 -13.42555 -13.42555 -0.18730894 -0.24501 -0.32220355 0.0052867152 -13.42555 0 1072800 -13.425551 -13.425551 -0.034489639 -0.25581658 0.024762279 0.12758538 -13.425551 0 1072900 -13.425554 -13.425554 -0.021154714 0.010692929 -0.011210492 -0.062946578 -13.425554 0 1073000 -13.425554 -13.425554 -0.034067821 -0.032437218 -0.035814705 -0.033951539 -13.425554 0 1073100 -13.425554 -13.425554 -0.0098578598 -0.019810166 -0.015847283 0.0060838694 -13.425554 0 1073200 -13.425554 -13.425554 0.0024505984 -0.00038399153 0.00033495899 0.0074008278 -13.425554 0 1073300 -13.425554 -13.425554 -0.00024160441 -0.00023458028 -0.0010240349 0.00053380196 -13.425554 0 1073400 -13.425554 -13.425554 -0.00094617682 -0.0015323599 -0.00068961894 -0.00061655167 -13.425554 0 1073500 -13.425554 -13.425554 -0.00031187431 -9.970137e-05 -0.00011776135 -0.0007181602 -13.425554 0 1073534 -13.425554 -13.425554 -2.608041e-07 -8.9680071e-06 -4.0353611e-06 1.2220956e-05 -13.425554 0 Loop time of 6.93182 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4251105656 -13.4255543822 -13.4255543822 Force two-norm initial, final = 0.0915934 3.27843e-07 Force max component initial, final = 0.08985 6.49561e-08 Final line search alpha, max atom move = 0.5 3.24781e-08 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6968 | 6.6968 | 6.6968 | 0.0 | 96.61 Neigh | 0.028538 | 0.028538 | 0.028538 | 0.0 | 0.41 Comm | 0.053094 | 0.053094 | 0.053094 | 0.0 | 0.77 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.02 Other | | 0.152 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073534 -13.431694 -13.431694 -10.151322 1.7484663 -0.080728182 -32.121704 -13.431694 0 1073600 -13.432288 -13.432288 0.83802015 1.4473033 2.5539781 -1.4872209 -13.432288 0 1073700 -13.432307 -13.432307 0.090742197 -0.043305831 0.28927955 0.026252875 -13.432307 0 1073800 -13.432308 -13.432308 -0.017561578 0.05822507 -0.0090991087 -0.1018107 -13.432308 0 1073900 -13.432309 -13.432309 -0.051071888 -0.15297361 -0.039013761 0.038771707 -13.432309 0 1074000 -13.432309 -13.432309 -0.011917667 -0.010980489 -0.011353074 -0.013419439 -13.432309 0 1074100 -13.432309 -13.432309 -0.0023367689 -0.0035157108 -0.0010139954 -0.0024806005 -13.432309 0 1074200 -13.432309 -13.432309 -0.0014704309 -0.0051701974 -0.00013590114 0.00089480569 -13.432309 0 1074300 -13.432309 -13.432309 -4.2095572e-05 -1.6774025e-05 -4.7655973e-05 -6.1856719e-05 -13.432309 0 1074383 -13.432309 -13.432309 -1.6014039e-06 -3.0273815e-05 5.1324378e-05 -2.5854776e-05 -13.432309 0 Loop time of 5.50974 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4316939252 -13.4323094978 -13.4323094978 Force two-norm initial, final = 0.106522 2.37607e-07 Force max component initial, final = 0.104498 1.669e-07 Final line search alpha, max atom move = 1 1.669e-07 Iterations, force evaluations = 849 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2981 | 5.2981 | 5.2981 | 0.0 | 96.16 Neigh | 0.045247 | 0.045247 | 0.045247 | 0.0 | 0.82 Comm | 0.044033 | 0.044033 | 0.044033 | 0.0 | 0.80 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.02 Other | | 0.1213 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 46 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 : 1074383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074383 -13.439433 -13.439433 -11.835397 1.2836334 -0.27183228 -36.517991 -13.439433 0 1074400 -13.44011 -13.44011 0.99206287 3.5681341 3.3758589 -3.9678044 -13.44011 0 1074500 -13.440221 -13.440221 -0.2122109 0.30002366 -1.2663579 0.32970157 -13.440221 0 1074600 -13.440245 -13.440245 0.0021993064 0.099909842 -0.022747747 -0.070564176 -13.440245 0 1074700 -13.440246 -13.440246 -0.020267504 -0.022505206 -0.016184791 -0.022112514 -13.440246 0 1074800 -13.440246 -13.440246 -0.014559262 -0.029278358 0.0015352062 -0.015934633 -13.440246 0 1074900 -13.440246 -13.440246 -0.0010240709 -0.0020039835 0.0011973833 -0.0022656126 -13.440246 0 1075000 -13.440246 -13.440246 -0.002538145 -0.0056296154 0.0020428595 -0.0040276792 -13.440246 0 1075095 -13.440246 -13.440246 -1.0907745e-05 -1.0517208e-05 -1.5745966e-05 -6.4600609e-06 -13.440246 0 Loop time of 4.58352 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4394330227 -13.4402457549 -13.4402457549 Force two-norm initial, final = 0.120987 7.20311e-07 Force max component initial, final = 0.118746 1.60698e-07 Final line search alpha, max atom move = 0.5 8.03489e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3924 | 4.3924 | 4.3924 | 0.0 | 95.83 Neigh | 0.051764 | 0.051764 | 0.051764 | 0.0 | 1.13 Comm | 0.037663 | 0.037663 | 0.037663 | 0.0 | 0.82 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.02 Other | | 0.1008 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1075095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075095 -13.448321 -13.448321 -13.171844 0.68899679 0.064298174 -40.268828 -13.448321 0 1075100 -13.448946 -13.448946 -22.47212 -13.636244 -14.220598 -39.559517 -13.448946 0 1075200 -13.449328 -13.449328 -0.24968567 -0.23846107 -0.34241935 -0.16817657 -13.449328 0 1075300 -13.449334 -13.449334 0.1820895 0.33999991 0.10712892 0.099139671 -13.449334 0 1075400 -13.449336 -13.449336 -0.012722109 -0.033284934 -0.0037473406 -0.0011340526 -13.449336 0 1075500 -13.449337 -13.449337 0.002640097 -0.016444259 0.043493826 -0.019129276 -13.449337 0 1075600 -13.449337 -13.449337 0.0036157268 0.0058985857 0.0022617112 0.0026868835 -13.449337 0 1075700 -13.449337 -13.449337 0.00059654834 -0.0033135439 0.0013771706 0.0037260183 -13.449337 0 1075800 -13.449337 -13.449337 -3.4423986e-05 -3.6822555e-05 -3.3650982e-05 -3.2798421e-05 -13.449337 0 1075900 -13.449337 -13.449337 0.00039420354 0.0002847942 0.00025612262 0.0006416938 -13.449337 0 1075984 -13.449337 -13.449337 -3.5850816e-05 -8.3268925e-05 -8.006708e-05 5.5783556e-05 -13.449337 0 Loop time of 5.69535 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.448321279 -13.4493365354 -13.4493365354 Force two-norm initial, final = 0.13335 4.27621e-07 Force max component initial, final = 0.130874 2.70445e-07 Final line search alpha, max atom move = 1 2.70445e-07 Iterations, force evaluations = 889 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4838 | 5.4838 | 5.4838 | 0.0 | 96.29 Neigh | 0.040819 | 0.040819 | 0.040819 | 0.0 | 0.72 Comm | 0.044857 | 0.044857 | 0.044857 | 0.0 | 0.79 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.02 Other | | 0.1247 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075984 -13.458262 -13.458262 -14.285328 -0.26502914 0.5611275 -43.152082 -13.458262 0 1076000 -13.459252 -13.459252 -2.2695716 -3.7323181 0.96800182 -4.0443984 -13.459252 0 1076100 -13.459443 -13.459443 -0.37898128 0.47285934 -1.2068423 -0.40296083 -13.459443 0 1076200 -13.459453 -13.459453 -0.22582027 -0.68146176 0.25967106 -0.25567011 -13.459453 0 1076300 -13.459454 -13.459454 0.16145018 0.34737124 0.095847398 0.041131905 -13.459454 0 1076400 -13.459456 -13.459456 -0.014447938 -0.019468352 -0.011673397 -0.012202064 -13.459456 0 1076500 -13.459456 -13.459456 0.042007345 0.0080654654 0.034469904 0.083486666 -13.459456 0 1076600 -13.459456 -13.459456 -5.4993772e-05 0.00020361903 0.00016154321 -0.00053014356 -13.459456 0 1076687 -13.459456 -13.459456 7.0242452e-05 6.5190819e-05 7.7107445e-05 6.8429091e-05 -13.459456 0 Loop time of 4.51933 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4582615244 -13.4594558764 -13.4594558764 Force two-norm initial, final = 0.142892 8.92451e-07 Force max component initial, final = 0.140164 2.50319e-07 Final line search alpha, max atom move = 0.5 1.2516e-07 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3388 | 4.3388 | 4.3388 | 0.0 | 96.00 Neigh | 0.044449 | 0.044449 | 0.044449 | 0.0 | 0.98 Comm | 0.036526 | 0.036526 | 0.036526 | 0.0 | 0.81 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.02 Other | | 0.09869 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 49 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 : 1076687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076687 -13.468949 -13.468949 -14.995734 -1.6496082 1.1646981 -44.502291 -13.468949 0 1076700 -13.469991 -13.469991 -1.4355053 -1.3395294 -1.3252991 -1.6416873 -13.469991 0 1076800 -13.470237 -13.470237 -0.09510543 0.0326 -0.083374425 -0.23454187 -13.470237 0 1076900 -13.470245 -13.470245 0.15193041 0.11103117 0.20742525 0.13733482 -13.470245 0 1077000 -13.470247 -13.470247 0.053531843 0.063575001 0.16454507 -0.067524544 -13.470247 0 1077100 -13.470248 -13.470248 -0.0034485672 -0.0046941239 -0.0028113955 -0.0028401822 -13.470248 0 1077200 -13.470248 -13.470248 0.00054114725 0.0011742248 0.00094229536 -0.00049307845 -13.470248 0 1077300 -13.470248 -13.470248 -1.5958053e-05 0.00026961336 -0.00040399352 8.6506005e-05 -13.470248 0 1077400 -13.470248 -13.470248 7.7027937e-07 -2.5630324e-05 0.00011417765 -8.6236491e-05 -13.470248 0 1077500 -13.470248 -13.470248 0.00042324204 0.00074894609 0.00083266513 -0.00031188511 -13.470248 0 1077600 -13.470248 -13.470248 -0.00010508198 5.3718739e-08 -7.2252715e-05 -0.00024304696 -13.470248 0 1077700 -13.470248 -13.470248 -3.8932164e-06 -1.3936788e-05 3.8835775e-08 2.2183028e-06 -13.470248 0 1077744 -13.470248 -13.470248 -1.3960507e-08 -2.5137491e-08 -1.5960142e-08 -7.8388742e-10 -13.470248 0 Loop time of 6.8252 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.468948733 -13.4702477202 -13.4702477202 Force two-norm initial, final = 0.147498 9.70112e-09 Force max component initial, final = 0.144462 2.07777e-09 Final line search alpha, max atom move = 0.5 1.03889e-09 Iterations, force evaluations = 1057 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.561 | 6.561 | 6.561 | 0.0 | 96.13 Neigh | 0.061696 | 0.061696 | 0.061696 | 0.0 | 0.90 Comm | 0.053503 | 0.053503 | 0.053503 | 0.0 | 0.78 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.02 Other | | 0.1477 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 1077744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077744 -13.479806 -13.479806 -15.079557 -3.5874928 1.9293195 -43.580496 -13.479806 0 1077800 -13.481021 -13.481021 -0.98240598 -1.5709064 -1.070188 -0.30612355 -13.481021 0 1077900 -13.481052 -13.481052 0.88406535 0.90532239 0.13287787 1.6139958 -13.481052 0 1078000 -13.481061 -13.481061 -0.45669428 -1.4652638 0.21153402 -0.116353 -13.481061 0 1078100 -13.481068 -13.481068 -0.12983448 -0.34577494 -0.67163915 0.62791066 -13.481068 0 1078200 -13.481072 -13.481072 -0.0005918674 0.00067478454 0.001499204 -0.0039495907 -13.481072 0 1078300 -13.481072 -13.481072 0.0041680304 0.0066762307 0.0073587229 -0.0015308625 -13.481072 0 1078400 -13.481072 -13.481072 -0.0020733662 -0.0016419871 -0.0014901136 -0.003087998 -13.481072 0 1078411 -13.481072 -13.481072 -0.001215054 -0.0019964961 -0.0020559757 0.00040730988 -13.481072 0 Loop time of 4.41367 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 = -13.4798057928 -13.4810716158 -13.4810716158 Force two-norm initial, final = 0.144893 9.68054e-06 Force max component initial, final = 0.141383 6.66614e-06 Final line search alpha, max atom move = 1 6.66614e-06 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2278 | 4.2278 | 4.2278 | 0.0 | 95.79 Neigh | 0.05471 | 0.05471 | 0.05471 | 0.0 | 1.24 Comm | 0.035264 | 0.035264 | 0.035264 | 0.0 | 0.80 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.02 Other | | 0.09503 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 1078411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078411 -13.489879 -13.489879 -13.574401 -5.6075078 3.6042497 -38.719945 -13.489879 0 1078500 -13.490868 -13.490868 3.0088875 1.5178678 5.0304857 2.478309 -13.490868 0 1078600 -13.490887 -13.490887 0.22099073 -0.040346591 0.50571784 0.19760095 -13.490887 0 1078700 -13.490887 -13.490887 -0.017803004 0.020652095 -0.034371444 -0.039689662 -13.490887 0 1078800 -13.490887 -13.490887 0.0012925135 0.0012186454 0.0017745358 0.00088435933 -13.490887 0 1078900 -13.490887 -13.490887 0.00014839844 -0.00031998448 0.00065942847 0.00010575134 -13.490887 0 1078932 -13.490887 -13.490887 0.00019902304 0.00047722165 -4.1449482e-05 0.00016129695 -13.490887 0 Loop time of 3.53842 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4898785905 -13.4908874684 -13.4908874684 Force two-norm initial, final = 0.130042 3.68894e-06 Force max component initial, final = 0.125541 1.54643e-06 Final line search alpha, max atom move = 1 1.54643e-06 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3859 | 3.3859 | 3.3859 | 0.0 | 95.69 Neigh | 0.04715 | 0.04715 | 0.04715 | 0.0 | 1.33 Comm | 0.028544 | 0.028544 | 0.028544 | 0.0 | 0.81 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.02 Other | | 0.07604 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48299 ave 48299 max 48299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48299 Ave neighs/atom = 416.371 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 : 1078932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078932 -13.497827 -13.497827 -10.879252 -7.9202193 5.3459804 -30.063517 -13.497827 0 1079000 -13.498397 -13.498397 -0.36194275 -0.27193335 0.24407874 -1.0579736 -13.498397 0 1079100 -13.498417 -13.498417 -0.23249378 -0.25757504 -0.075689311 -0.364217 -13.498417 0 1079200 -13.498418 -13.498418 -0.089908415 -0.038974243 -0.17097252 -0.059778484 -13.498418 0 1079300 -13.49842 -13.49842 0.15934219 0.1942532 0.1375481 0.14622527 -13.49842 0 1079400 -13.49842 -13.49842 0.083230362 0.041027849 0.15903634 0.049626893 -13.49842 0 1079500 -13.498421 -13.498421 -0.021355794 -0.017832592 -0.03245299 -0.0137818 -13.498421 0 1079600 -13.498421 -13.498421 -0.034527401 -0.063525631 -0.01891032 -0.021146253 -13.498421 0 1079700 -13.498421 -13.498421 0.001314804 -0.00047892404 -0.0083835631 0.012806899 -13.498421 0 1079800 -13.498421 -13.498421 -0.0012373459 -0.0005518712 -0.0017287606 -0.001431406 -13.498421 0 1079900 -13.498421 -13.498421 7.7992908e-05 0.00010202066 0.00020884887 -7.6890813e-05 -13.498421 0 1080000 -13.498421 -13.498421 1.1068468e-06 1.1980535e-06 1.2942438e-06 8.2824308e-07 -13.498421 0 1080100 -13.498421 -13.498421 1.5446565e-07 1.4250279e-07 1.5016764e-07 1.7072653e-07 -13.498421 0 1080147 -13.498421 -13.498421 1.9733849e-09 5.0004191e-09 9.8627331e-09 -8.9429976e-09 -13.498421 0 Loop time of 8.01676 on 1 procs for 1215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4978271994 -13.4984206111 -13.4984206111 Force two-norm initial, final = 0.104232 5.15907e-11 Force max component initial, final = 0.097426 3.19458e-11 Final line search alpha, max atom move = 1 3.19458e-11 Iterations, force evaluations = 1215 2425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.745 | 7.745 | 7.745 | 0.0 | 96.61 Neigh | 0.03312 | 0.03312 | 0.03312 | 0.0 | 0.41 Comm | 0.061322 | 0.061322 | 0.061322 | 0.0 | 0.76 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0014055 | 0.0014055 | 0.0014055 | 0.0 | 0.02 Other | | 0.1756 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48307 ave 48307 max 48307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48307 Ave neighs/atom = 416.44 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 : 1080147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080147 -13.502403 -13.502403 -6.22941 -9.6230428 7.6820605 -16.747248 -13.502403 0 1080200 -13.502584 -13.502584 0.05812142 -0.073924341 -0.78478481 1.0330734 -13.502584 0 1080300 -13.502589 -13.502589 -0.0054985051 0.03967167 -0.00029651072 -0.055870675 -13.502589 0 1080400 -13.502589 -13.502589 0.049026713 0.052848973 0.056366002 0.037865165 -13.502589 0 1080500 -13.502589 -13.502589 -9.3888746e-05 -0.044952845 0.022239211 0.022431968 -13.502589 0 1080600 -13.502589 -13.502589 -0.00055744503 -0.0026493426 -0.0033758612 0.0043528687 -13.502589 0 1080700 -13.502589 -13.502589 -0.0024868235 -0.0026146115 -0.0024862604 -0.0023595987 -13.502589 0 1080800 -13.502589 -13.502589 -4.9908069e-05 0.00011166684 9.8505741e-05 -0.00035989679 -13.502589 0 1080853 -13.502589 -13.502589 -3.1079112e-09 7.8170447e-07 -7.2114141e-07 -6.9886794e-08 -13.502589 0 Loop time of 4.65271 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5024031052 -13.5025885612 -13.5025885612 Force two-norm initial, final = 0.0683168 2.15441e-08 Force max component initial, final = 0.0542522 4.74415e-09 Final line search alpha, max atom move = 0.5 2.37207e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5016 | 4.5016 | 4.5016 | 0.0 | 96.75 Neigh | 0.013206 | 0.013206 | 0.013206 | 0.0 | 0.28 Comm | 0.034892 | 0.034892 | 0.034892 | 0.0 | 0.75 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.02 Other | | 0.102 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 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 : 1080853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080853 -13.503115 -13.503115 -1.0063109 -10.472511 9.8101477 -2.3565693 -13.503115 0 1080900 -13.503125 -13.503125 0.015487261 0.014719432 0.027114751 0.0046275988 -13.503125 0 1081000 -13.503125 -13.503125 0.007572542 -0.0011758398 0.0082609989 0.015632467 -13.503125 0 1081100 -13.503125 -13.503125 0.007357961 0.0061551315 0.0023336816 0.01358507 -13.503125 0 1081200 -13.503125 -13.503125 0.00019001928 0.00012867981 7.5703458e-05 0.00036567457 -13.503125 0 1081214 -13.503125 -13.503125 -1.5630879e-05 -1.5494212e-05 -1.347088e-05 -1.7927544e-05 -13.503125 0 Loop time of 2.36045 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5031148763 -13.5031253596 -13.5031253596 Force two-norm initial, final = 0.0471201 9.01814e-07 Force max component initial, final = 0.0339186 1.5477e-07 Final line search alpha, max atom move = 0.5 7.73848e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2915 | 2.2915 | 2.2915 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 0.73 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.02 Other | | 0.05126 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081214 -13.500605 -13.500605 3.7694523 -9.892734 10.632379 10.568712 -13.500605 0 1081300 -13.500677 -13.500677 -0.1978892 -0.11892353 -0.53447338 0.059729306 -13.500677 0 1081400 -13.500679 -13.500679 0.0060276006 0.069537617 0.17381776 -0.22527257 -13.500679 0 1081500 -13.50068 -13.50068 0.046624376 -0.018557004 0.09906871 0.059361423 -13.50068 0 1081600 -13.50068 -13.50068 -0.018081432 0.047951775 -0.086038935 -0.016157136 -13.50068 0 1081700 -13.50068 -13.50068 -0.00056636157 -0.00083263361 -2.0368975e-05 -0.00084608212 -13.50068 0 1081800 -13.50068 -13.50068 -0.00019709305 -0.00019648311 -0.00041384523 1.9049186e-05 -13.50068 0 1081894 -13.50068 -13.50068 -8.2973337e-07 -1.4237091e-06 -7.137121e-07 -3.5177889e-07 -13.50068 0 Loop time of 4.32929 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5006053912 -13.5006800686 -13.5006800686 Force two-norm initial, final = 0.0586367 7.16395e-09 Force max component initial, final = 0.0344353 4.61267e-09 Final line search alpha, max atom move = 1 4.61267e-09 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1955 | 4.1955 | 4.1955 | 0.0 | 96.91 Neigh | 0.0056422 | 0.0056422 | 0.0056422 | 0.0 | 0.13 Comm | 0.032357 | 0.032357 | 0.032357 | 0.0 | 0.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.02 Other | | 0.09488 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1081894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081894 -13.496209 -13.496209 6.9317693 -8.8634403 10.633591 19.025157 -13.496209 0 1081900 -13.496348 -13.496348 0.052052343 -10.191449 9.3952326 0.9523732 -13.496348 0 1082000 -13.496417 -13.496417 0.22771207 0.40512856 0.67506247 -0.39705481 -13.496417 0 1082100 -13.496419 -13.496419 0.022047924 0.064852219 -0.040034645 0.041326198 -13.496419 0 1082200 -13.496419 -13.496419 0.069549576 -0.044806773 0.044471358 0.20898414 -13.496419 0 1082300 -13.496419 -13.496419 -0.0035911379 -0.0048838322 -0.0033200244 -0.0025695571 -13.496419 0 1082400 -13.496419 -13.496419 -0.00016119114 7.3075317e-05 -0.0001263018 -0.00043034694 -13.496419 0 1082500 -13.496419 -13.496419 -0.0003837152 -0.00059770422 -0.00026812521 -0.00028531617 -13.496419 0 1082600 -13.496419 -13.496419 2.6906552e-08 1.3905706e-06 -1.5976082e-06 2.8775722e-07 -13.496419 0 Loop time of 4.65194 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4962089664 -13.4964190869 -13.4964190869 Force two-norm initial, final = 0.0773126 1.00305e-07 Force max component initial, final = 0.0616243 2.62214e-08 Final line search alpha, max atom move = 0.5 1.31107e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4958 | 4.4958 | 4.4958 | 0.0 | 96.64 Neigh | 0.018249 | 0.018249 | 0.018249 | 0.0 | 0.39 Comm | 0.035387 | 0.035387 | 0.035387 | 0.0 | 0.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.02 Other | | 0.1017 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1082600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082600 -13.491179 -13.491179 8.2214003 -7.5382602 9.8219888 22.380472 -13.491179 0 1082700 -13.491451 -13.491451 0.97302704 1.7381571 0.58165435 0.59926965 -13.491451 0 1082800 -13.491455 -13.491455 -0.2450088 -0.22291492 -0.089683947 -0.42242753 -13.491455 0 1082900 -13.491457 -13.491457 0.025114574 0.23034408 0.090958843 -0.2459592 -13.491457 0 1083000 -13.49146 -13.49146 -0.11489012 0.043167358 -0.39088666 0.0030489455 -13.49146 0 1083100 -13.49146 -13.49146 -0.0073742279 0.0057272191 -0.0044104851 -0.023439418 -13.49146 0 1083200 -13.49146 -13.49146 -0.0086793729 0.012197251 -0.0047239016 -0.033511468 -13.49146 0 1083300 -13.49146 -13.49146 -0.0038528277 -0.0077153494 -0.00040937094 -0.0034337627 -13.49146 0 1083400 -13.49146 -13.49146 -2.6817503e-05 1.5139518e-05 -7.3521495e-05 -2.2070533e-05 -13.49146 0 1083500 -13.49146 -13.49146 -2.9077982e-06 -2.0542749e-06 -6.0324438e-06 -6.366761e-07 -13.49146 0 1083600 -13.49146 -13.49146 -2.885796e-08 3.693986e-08 -1.1902138e-07 -4.4923578e-09 -13.49146 0 1083670 -13.49146 -13.49146 -1.8157679e-10 -8.0827614e-10 -6.2929619e-10 8.9284196e-10 -13.49146 0 Loop time of 6.93397 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4911787791 -13.4914601814 -13.4914601814 Force two-norm initial, final = 0.0842536 1.24073e-11 Force max component initial, final = 0.0725074 2.89242e-12 Final line search alpha, max atom move = 0.5 1.44621e-12 Iterations, force evaluations = 1070 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7159 | 6.7159 | 6.7159 | 0.0 | 96.85 Neigh | 0.014705 | 0.014705 | 0.014705 | 0.0 | 0.21 Comm | 0.05147 | 0.05147 | 0.05147 | 0.0 | 0.74 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.02 Other | | 0.1506 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 1083670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083670 -13.486356 -13.486356 8.0900318 -6.0935242 8.5153059 21.848314 -13.486356 0 1083700 -13.4866 -13.4866 0.45068898 0.099614234 0.28345001 0.9690027 -13.4866 0 1083800 -13.486616 -13.486616 -0.37940437 -0.35181433 0.19055866 -0.97695745 -13.486616 0 1083900 -13.486623 -13.486623 0.21708318 0.4117896 -0.11152414 0.35098408 -13.486623 0 1084000 -13.486623 -13.486623 0.10535564 0.032392275 0.016929342 0.26674531 -13.486623 0 1084100 -13.486623 -13.486623 0.00097635453 0.0029725167 -0.0035795217 0.0035360686 -13.486623 0 1084200 -13.486623 -13.486623 0.0005873587 -0.0098348146 0.0094425571 0.0021543336 -13.486623 0 1084300 -13.486623 -13.486623 0.0003566571 0.0017413544 0.00066321929 -0.0013346024 -13.486623 0 1084400 -13.486623 -13.486623 -0.00036179126 -0.00069174163 -0.00063093307 0.00023730093 -13.486623 0 1084500 -13.486623 -13.486623 -2.5042328e-06 -1.9630563e-06 9.8429053e-07 -6.5339328e-06 -13.486623 0 1084600 -13.486623 -13.486623 2.4510942e-07 -3.6506399e-07 -3.3871552e-07 1.4391078e-06 -13.486623 0 1084700 -13.486623 -13.486623 -1.7431309e-09 6.1311044e-10 1.0762669e-09 -6.9187699e-09 -13.486623 0 1084746 -13.486623 -13.486623 2.0558643e-09 1.0491697e-09 1.6985748e-09 3.4198486e-09 -13.486623 0 Loop time of 7.06374 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4863564495 -13.4866233529 -13.4866233529 Force two-norm initial, final = 0.0799083 1.30071e-11 Force max component initial, final = 0.0708008 1.10817e-11 Final line search alpha, max atom move = 1 1.10817e-11 Iterations, force evaluations = 1076 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8233 | 6.8233 | 6.8233 | 0.0 | 96.60 Neigh | 0.032719 | 0.032719 | 0.032719 | 0.0 | 0.46 Comm | 0.053203 | 0.053203 | 0.053203 | 0.0 | 0.75 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.02 Other | | 0.1531 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1084746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084746 -13.482227 -13.482227 6.9532268 -4.6755389 6.6384335 18.896786 -13.482227 0 1084800 -13.48242 -13.48242 0.58009616 0.76657404 0.37268352 0.60103093 -13.48242 0 1084900 -13.482427 -13.482427 -0.0098694447 -0.055140639 0.050616648 -0.025084343 -13.482427 0 1085000 -13.482427 -13.482427 -0.093275884 0.0041008383 -0.17035006 -0.11357843 -13.482427 0 1085100 -13.482427 -13.482427 -0.033837945 -0.030999035 -0.034525301 -0.0359895 -13.482427 0 1085200 -13.482427 -13.482427 -0.00069225893 -0.00019318171 -0.011031672 0.0091480771 -13.482427 0 1085300 -13.482427 -13.482427 -0.00090086283 -0.0064618083 -0.00058577547 0.0043449953 -13.482427 0 1085400 -13.482427 -13.482427 0.00025775633 -8.6040562e-05 0.00045452413 0.00040478543 -13.482427 0 1085452 -13.482427 -13.482427 -2.6722937e-07 -4.3424576e-07 -8.6656994e-07 4.9912758e-07 -13.482427 0 Loop time of 4.49872 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4822271269 -13.4824274255 -13.4824274255 Force two-norm initial, final = 0.0678929 3.25615e-07 Force max component initial, final = 0.0612515 7.1173e-08 Final line search alpha, max atom move = 0.5 3.55865e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3471 | 4.3471 | 4.3471 | 0.0 | 96.63 Neigh | 0.019513 | 0.019513 | 0.019513 | 0.0 | 0.43 Comm | 0.034066 | 0.034066 | 0.034066 | 0.0 | 0.76 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.02 Other | | 0.09716 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1085452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085452 -13.479047 -13.479047 5.2349135 -3.4846376 4.6909822 14.498396 -13.479047 0 1085500 -13.479164 -13.479164 -0.062439634 -0.069710379 -0.15314051 0.035531987 -13.479164 0 1085600 -13.479167 -13.479167 -0.19993459 0.026696535 -0.28299054 -0.34350975 -13.479167 0 1085700 -13.479167 -13.479167 -0.017590559 -0.0244573 0.0032913542 -0.03160573 -13.479167 0 1085800 -13.479168 -13.479168 0.028676667 0.0010047228 0.02269325 0.062332027 -13.479168 0 1085900 -13.479168 -13.479168 -0.0024225252 -0.0098196753 -0.0067915629 0.0093436627 -13.479168 0 1086000 -13.479168 -13.479168 -0.0007092114 -0.0025807734 -0.0030245132 0.0034776524 -13.479168 0 1086100 -13.479168 -13.479168 -0.00011885492 -0.00039225158 -0.00023266721 0.00026835403 -13.479168 0 1086200 -13.479168 -13.479168 4.4677006e-05 5.4406384e-05 6.3496117e-05 1.6128517e-05 -13.479168 0 1086300 -13.479168 -13.479168 7.4540829e-06 1.2854968e-05 1.6120516e-05 -6.613235e-06 -13.479168 0 1086400 -13.479168 -13.479168 7.9319033e-08 1.3090976e-07 1.1728196e-07 -1.0234624e-08 -13.479168 0 1086500 -13.479168 -13.479168 1.2369471e-08 2.0248521e-08 3.0740224e-08 -1.3880331e-08 -13.479168 0 1086600 -13.479168 -13.479168 -7.0576188e-09 -1.3232209e-09 6.0977019e-09 -2.5947337e-08 -13.479168 0 1086660 -13.479168 -13.479168 1.0347529e-08 1.7913992e-08 7.7396207e-09 5.3889738e-09 -13.479168 0 Loop time of 7.79103 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4790465571 -13.4791675378 -13.4791675378 Force two-norm initial, final = 0.051638 6.58633e-11 Force max component initial, final = 0.047005 5.8092e-11 Final line search alpha, max atom move = 1 5.8092e-11 Iterations, force evaluations = 1208 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.546 | 7.546 | 7.546 | 0.0 | 96.86 Neigh | 0.013298 | 0.013298 | 0.013298 | 0.0 | 0.17 Comm | 0.058522 | 0.058522 | 0.058522 | 0.0 | 0.75 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.02 Other | | 0.1716 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 1086660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086660 -13.47695 -13.47695 3.536525 -2.1216872 3.0850516 9.6462107 -13.47695 0 1086700 -13.477001 -13.477001 -0.010962969 -0.080264931 -0.045150224 0.092526246 -13.477001 0 1086800 -13.477003 -13.477003 0.058172656 -0.042149217 0.12394959 0.092717601 -13.477003 0 1086900 -13.477003 -13.477003 0.033449128 0.071107298 -0.012333181 0.041573268 -13.477003 0 1087000 -13.477003 -13.477003 0.0046095199 0.0022226795 0.0074770234 0.0041288567 -13.477003 0 1087100 -13.477003 -13.477003 0.0014766001 0.0021334325 0.0021851906 0.00011117722 -13.477003 0 1087200 -13.477003 -13.477003 -2.0568132e-05 -4.8025493e-05 -0.00023850593 0.00022482703 -13.477003 0 1087300 -13.477003 -13.477003 -1.330871e-05 -1.5970889e-05 -1.1007321e-05 -1.2947918e-05 -13.477003 0 1087366 -13.477003 -13.477003 -6.6822148e-09 -1.3254038e-07 7.3021225e-08 3.9472508e-08 -13.477003 0 Loop time of 4.52618 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4769495761 -13.4770031442 -13.4770031442 Force two-norm initial, final = 0.0341865 1.13945e-08 Force max component initial, final = 0.0312793 2.68024e-09 Final line search alpha, max atom move = 0.5 1.34012e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3852 | 4.3852 | 4.3852 | 0.0 | 96.89 Neigh | 0.0065515 | 0.0065515 | 0.0065515 | 0.0 | 0.14 Comm | 0.034018 | 0.034018 | 0.034018 | 0.0 | 0.75 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.02 Other | | 0.09945 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 1087366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087366 -13.475991 -13.475991 1.5979831 -1.0847289 1.3991136 4.4795645 -13.475991 0 1087400 -13.476002 -13.476002 -0.12267585 -0.13477982 -0.13513812 -0.098109629 -13.476002 0 1087500 -13.476002 -13.476002 0.0024100664 0.019003052 0.013500529 -0.025273382 -13.476002 0 1087600 -13.476002 -13.476002 0.014068711 0.011641324 0.010671433 0.019893377 -13.476002 0 1087700 -13.476002 -13.476002 -0.0045846798 -0.010908305 -0.011023636 0.0081779015 -13.476002 0 1087800 -13.476002 -13.476002 -0.00054666522 0.00046245136 0.00092431669 -0.0030267637 -13.476002 0 1087900 -13.476002 -13.476002 5.7157901e-05 2.3154582e-05 4.4542157e-05 0.00010377696 -13.476002 0 1088000 -13.476002 -13.476002 -2.7735852e-07 -1.9936113e-07 -4.1184074e-07 -2.208737e-07 -13.476002 0 1088072 -13.476002 -13.476002 -7.8491955e-10 9.0156282e-10 -1.3839625e-09 -1.872359e-09 -13.476002 0 Loop time of 4.45489 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4759908611 -13.4760024819 -13.4760024819 Force two-norm initial, final = 0.0159105 1.47371e-10 Force max component initial, final = 0.0145274 3.33378e-11 Final line search alpha, max atom move = 0.5 1.66689e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3191 | 4.3191 | 4.3191 | 0.0 | 96.95 Neigh | 0.0032442 | 0.0032442 | 0.0032442 | 0.0 | 0.07 Comm | 0.033414 | 0.033414 | 0.033414 | 0.0 | 0.75 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.02 Other | | 0.09818 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088072 -13.476194 -13.476194 -0.3520214 0.037777637 -0.2692864 -0.82455544 -13.476194 0 1088100 -13.476194 -13.476194 -0.02553125 -0.030259721 -0.01853183 -0.0278022 -13.476194 0 1088200 -13.476194 -13.476194 -0.0019051916 0.0037121649 -0.0087792487 -0.00064849104 -13.476194 0 1088300 -13.476194 -13.476194 0.00020656384 0.00092122998 -0.0010156885 0.00071415007 -13.476194 0 1088400 -13.476194 -13.476194 0.0020653864 0.0023229546 -0.00075511067 0.0046283153 -13.476194 0 1088500 -13.476194 -13.476194 -5.4860059e-05 -9.6181026e-05 -7.5958903e-05 7.5597529e-06 -13.476194 0 1088600 -13.476194 -13.476194 8.7599768e-07 2.4043345e-06 1.0459793e-06 -8.2232076e-07 -13.476194 0 1088615 -13.476194 -13.476194 -2.132035e-06 -2.989422e-06 -1.4378873e-06 -1.9687958e-06 -13.476194 0 Loop time of 3.52739 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4761935624 -13.4761939194 -13.4761939194 Force two-norm initial, final = 0.00286156 1.31759e-08 Force max component initial, final = 0.0026742 9.6952e-09 Final line search alpha, max atom move = 1 9.6952e-09 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4235 | 3.4235 | 3.4235 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025803 | 0.025803 | 0.025803 | 0.0 | 0.73 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.02 Other | | 0.0774 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088615 -13.47755 -13.47755 -2.0005679 1.6629575 -1.8265725 -5.8380888 -13.47755 0 1088700 -13.47757 -13.47757 0.046642767 0.023469027 0.08311965 0.033339625 -13.47757 0 1088800 -13.47757 -13.47757 0.0014550379 0.00024354399 0.017130574 -0.013009004 -13.47757 0 1088900 -13.47757 -13.47757 -0.0042378378 0.018366973 -0.020201851 -0.010878635 -13.47757 0 1089000 -13.47757 -13.47757 0.014507385 0.012294476 0.01978487 0.011442809 -13.47757 0 1089100 -13.47757 -13.47757 -0.0024202899 -0.0010796622 -0.00390993 -0.0022712775 -13.47757 0 1089200 -13.47757 -13.47757 0.0010235702 0.00057549544 0.0016255638 0.00086965131 -13.47757 0 1089300 -13.47757 -13.47757 -0.0017476638 -0.00031960629 -0.0029094753 -0.0020139097 -13.47757 0 1089400 -13.47757 -13.47757 0.00024932023 5.0383254e-05 8.2277912e-05 0.00061529952 -13.47757 0 1089500 -13.47757 -13.47757 3.195486e-06 5.1857624e-07 2.7726176e-06 6.2952642e-06 -13.47757 0 1089600 -13.47757 -13.47757 1.6776904e-07 4.5254172e-08 2.1639442e-07 2.4165853e-07 -13.47757 0 1089690 -13.47757 -13.47757 -1.9988388e-09 -3.0978464e-09 -1.1521357e-09 -1.7465343e-09 -13.47757 0 Loop time of 6.89324 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4775500648 -13.4775702924 -13.4775702924 Force two-norm initial, final = 0.0209278 1.21319e-11 Force max component initial, final = 0.0189339 1.00459e-11 Final line search alpha, max atom move = 1 1.00459e-11 Iterations, force evaluations = 1075 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6791 | 6.6791 | 6.6791 | 0.0 | 96.89 Neigh | 0.0094857 | 0.0094857 | 0.0094857 | 0.0 | 0.14 Comm | 0.051696 | 0.051696 | 0.051696 | 0.0 | 0.75 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.02 Other | | 0.1516 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 1089690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089690 -13.480037 -13.480037 -4.0669135 2.1676323 -3.4855594 -10.882813 -13.480037 0 1089700 -13.480084 -13.480084 1.068645 1.3482538 2.8906095 -1.0329283 -13.480084 0 1089800 -13.480106 -13.480106 -0.12925632 -0.15002094 -0.39655659 0.15880856 -13.480106 0 1089900 -13.480106 -13.480106 -0.080737937 -0.058499474 -0.017333485 -0.16638085 -13.480106 0 1090000 -13.480107 -13.480107 -0.016626681 0.033092591 -0.019612255 -0.063360378 -13.480107 0 1090100 -13.480107 -13.480107 0.041619713 0.01487963 0.15936344 -0.049383927 -13.480107 0 1090200 -13.480107 -13.480107 0.0023718716 0.0063230789 0.0061727591 -0.0053802233 -13.480107 0 1090300 -13.480107 -13.480107 0.0018645481 0.0093586857 -0.0041449821 0.00037994069 -13.480107 0 1090400 -13.480107 -13.480107 0.0090199826 0.011941671 0.006221574 0.008896703 -13.480107 0 1090500 -13.480107 -13.480107 1.6789714e-07 -3.4270683e-05 -1.4010272e-05 4.8784647e-05 -13.480107 0 1090537 -13.480107 -13.480107 -1.2571831e-07 1.4915331e-05 -2.8859715e-05 1.3567229e-05 -13.480107 0 Loop time of 5.51804 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4800372077 -13.4801068423 -13.4801068423 Force two-norm initial, final = 0.0383942 1.16011e-07 Force max component initial, final = 0.0352924 9.35791e-08 Final line search alpha, max atom move = 1 9.35791e-08 Iterations, force evaluations = 847 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3413 | 5.3413 | 5.3413 | 0.0 | 96.80 Neigh | 0.0128 | 0.0128 | 0.0128 | 0.0 | 0.23 Comm | 0.041541 | 0.041541 | 0.041541 | 0.0 | 0.75 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.02 Other | | 0.1213 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 1090537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090537 -13.483562 -13.483562 -5.4366355 3.5574459 -4.9408056 -14.926547 -13.483562 0 1090600 -13.483687 -13.483687 -0.11212944 -0.34640606 -0.09429361 0.10431134 -13.483687 0 1090700 -13.483698 -13.483698 -0.15154897 -0.098735784 -0.18797674 -0.1679344 -13.483698 0 1090800 -13.483698 -13.483698 0.011783063 -0.00088838449 0.01531231 0.020925264 -13.483698 0 1090900 -13.483698 -13.483698 0.0059172936 0.068746501 -0.08655413 0.035559509 -13.483698 0 1091000 -13.483698 -13.483698 0.0016427071 0.00099131484 0.012735158 -0.0087983521 -13.483698 0 1091100 -13.483698 -13.483698 0.002040548 0.000439453 0.0017164491 0.0039657418 -13.483698 0 1091200 -13.483698 -13.483698 0.00053272524 0.0042336302 0.0017297392 -0.0043651937 -13.483698 0 1091300 -13.483698 -13.483698 -0.00058438176 -0.00065283433 -0.00063203751 -0.00046827345 -13.483698 0 1091309 -13.483698 -13.483698 0.0011902713 0.00079252111 0.0010747395 0.0017035533 -13.483698 0 Loop time of 4.96347 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4835616241 -13.4836983893 -13.4836983893 Force two-norm initial, final = 0.053224 7.10527e-06 Force max component initial, final = 0.0483992 5.52391e-06 Final line search alpha, max atom move = 1 5.52391e-06 Iterations, force evaluations = 772 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8006 | 4.8006 | 4.8006 | 0.0 | 96.72 Neigh | 0.01594 | 0.01594 | 0.01594 | 0.0 | 0.32 Comm | 0.037499 | 0.037499 | 0.037499 | 0.0 | 0.76 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.02 Other | | 0.1084 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091309 -13.487946 -13.487946 -6.7526979 4.632226 -6.5028504 -18.387469 -13.487946 0 1091400 -13.488153 -13.488153 0.34515053 1.2044627 -0.41954692 0.25053583 -13.488153 0 1091500 -13.488156 -13.488156 -0.0059038875 -0.028306081 0.01776726 -0.0071728423 -13.488156 0 1091600 -13.488156 -13.488156 -0.018653265 0.0043828262 -0.019371696 -0.040970926 -13.488156 0 1091700 -13.488156 -13.488156 -0.00090689436 -0.0062574553 -0.0041324317 0.0076692038 -13.488156 0 1091800 -13.488156 -13.488156 -0.0040813072 -0.0089941516 -0.0043765895 0.0011268194 -13.488156 0 1091900 -13.488156 -13.488156 -0.0070218311 -0.0095531786 -0.0039730271 -0.0075392877 -13.488156 0 1092000 -13.488156 -13.488156 -0.0024289385 -0.0013357916 -6.785538e-05 -0.0058831683 -13.488156 0 1092100 -13.488156 -13.488156 -0.0060137314 -0.010758092 0.0012762009 -0.0085593036 -13.488156 0 1092200 -13.488156 -13.488156 0.00014602882 -6.0589801e-05 0.0005160243 -1.7348047e-05 -13.488156 0 1092300 -13.488156 -13.488156 6.5099067e-05 0.00014560166 8.9974807e-05 -4.0279264e-05 -13.488156 0 1092385 -13.488156 -13.488156 -2.4639583e-06 -4.2141352e-06 -1.1538997e-06 -2.0238402e-06 -13.488156 0 Loop time of 6.95322 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4879460124 -13.4881559153 -13.4881559153 Force two-norm initial, final = 0.0661488 1.64617e-08 Force max component initial, final = 0.05961 1.36573e-08 Final line search alpha, max atom move = 1 1.36573e-08 Iterations, force evaluations = 1076 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7302 | 6.7302 | 6.7302 | 0.0 | 96.79 Neigh | 0.017872 | 0.017872 | 0.017872 | 0.0 | 0.26 Comm | 0.052154 | 0.052154 | 0.052154 | 0.0 | 0.75 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.02 Other | | 0.1516 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 Neighbor list builds = 18 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 : 1092385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092385 -13.492876 -13.492876 -7.3241764 5.9860691 -7.8692963 -20.089302 -13.492876 0 1092400 -13.493088 -13.493088 -0.34984938 -0.54572054 -1.0203998 0.51657219 -13.493088 0 1092500 -13.493134 -13.493134 0.11990807 0.093015405 -0.071211428 0.33792023 -13.493134 0 1092600 -13.493134 -13.493134 0.012225787 0.00437433 -0.0060762319 0.038379263 -13.493134 0 1092700 -13.493134 -13.493134 0.00045064656 0.001454345 -0.00072906523 0.00062665989 -13.493134 0 1092800 -13.493134 -13.493134 0.00020935221 0.00025998077 0.00013786483 0.00023021104 -13.493134 0 1092900 -13.493134 -13.493134 1.0638128e-06 4.2536403e-06 -4.2586915e-06 3.1964897e-06 -13.493134 0 1093000 -13.493134 -13.493134 1.2613037e-08 -7.6845313e-08 -2.9028699e-07 4.0497142e-07 -13.493134 0 1093100 -13.493134 -13.493134 1.0806366e-08 1.1787514e-08 1.0876202e-08 9.7553824e-09 -13.493134 0 1093200 -13.493134 -13.493134 -1.2645996e-08 -1.3889924e-08 1.2918178e-09 -2.5339881e-08 -13.493134 0 1093300 -13.493134 -13.493134 1.533828e-09 1.7131404e-09 -3.2839394e-09 6.1722831e-09 -13.493134 0 1093400 -13.493134 -13.493134 1.7535318e-10 2.6883165e-10 3.9519014e-10 -1.3796225e-10 -13.493134 0 1093405 -13.493134 -13.493134 -3.583253e-10 -3.7839335e-10 -2.3651684e-10 -4.600657e-10 -13.493134 0 Loop time of 6.55842 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4928757259 -13.4931341855 -13.4931341855 Force two-norm initial, final = 0.0738482 2.10731e-12 Force max component initial, final = 0.0651121 1.49121e-12 Final line search alpha, max atom move = 1 1.49121e-12 Iterations, force evaluations = 1020 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3364 | 6.3364 | 6.3364 | 0.0 | 96.62 Neigh | 0.026254 | 0.026254 | 0.026254 | 0.0 | 0.40 Comm | 0.050315 | 0.050315 | 0.050315 | 0.0 | 0.77 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.02 Other | | 0.144 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093405 -13.497776 -13.497776 -7.3086412 7.1387322 -9.1205766 -19.944079 -13.497776 0 1093500 -13.498028 -13.498028 -0.044090607 -0.059520343 -0.06519447 -0.0075570073 -13.498028 0 1093600 -13.498029 -13.498029 -0.019141126 -0.032678061 -0.0052097969 -0.019535521 -13.498029 0 1093700 -13.498029 -13.498029 -0.02269773 -0.0037262345 -0.042912382 -0.021454574 -13.498029 0 1093800 -13.498029 -13.498029 -0.0038479792 0.013412893 -0.0022752368 -0.022681593 -13.498029 0 1093900 -13.498029 -13.498029 -0.0068618983 -0.0046687559 -0.015065495 -0.00085144423 -13.498029 0 1094000 -13.498029 -13.498029 0.0033860711 0.0029951074 0.0025822243 0.0045808815 -13.498029 0 1094100 -13.498029 -13.498029 -0.0002391843 0.0018249271 0.00075739204 -0.003299872 -13.498029 0 1094200 -13.498029 -13.498029 -0.0014790938 -0.0019164054 -0.0012120176 -0.0013088582 -13.498029 0 1094300 -13.498029 -13.498029 -4.0050791e-05 -1.7175368e-05 3.3776085e-05 -0.00013675309 -13.498029 0 1094400 -13.498029 -13.498029 3.7948614e-06 5.9989054e-06 2.4932042e-06 2.8924746e-06 -13.498029 0 1094485 -13.498029 -13.498029 2.4843678e-07 -1.1833511e-07 5.8066437e-07 2.829811e-07 -13.498029 0 Loop time of 6.94949 on 1 procs for 1080 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4977761097 -13.4980293482 -13.4980293482 Force two-norm initial, final = 0.0759356 3.73966e-09 Force max component initial, final = 0.0646254 1.88133e-09 Final line search alpha, max atom move = 0.5 9.40664e-10 Iterations, force evaluations = 1080 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7176 | 6.7176 | 6.7176 | 0.0 | 96.66 Neigh | 0.024886 | 0.024886 | 0.024886 | 0.0 | 0.36 Comm | 0.053178 | 0.053178 | 0.053178 | 0.0 | 0.77 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.02 Other | | 0.1524 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 1094485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094485 -13.501758 -13.501758 -5.7979222 8.5531115 -9.9621104 -15.984768 -13.501758 0 1094500 -13.501883 -13.501883 -3.1238844 -4.4745676 -2.4959981 -2.4010877 -13.501883 0 1094600 -13.501918 -13.501918 -0.6797457 -0.67236243 -0.079844365 -1.2870303 -13.501918 0 1094700 -13.501922 -13.501922 0.51547255 0.59642658 0.63668666 0.31330441 -13.501922 0 1094800 -13.501923 -13.501923 0.056050252 0.1109104 0.12999058 -0.072750218 -13.501923 0 1094900 -13.501923 -13.501923 -0.062720919 -0.00045801006 -0.14632702 -0.041377731 -13.501923 0 1095000 -13.501923 -13.501923 -0.012871917 -0.014157786 -0.011330916 -0.013127049 -13.501923 0 1095100 -13.501923 -13.501923 -0.00086689162 0.0028793892 -0.0010534829 -0.0044265812 -13.501923 0 1095200 -13.501923 -13.501923 -0.00067197948 0.00040227953 -0.0011402792 -0.0012779388 -13.501923 0 1095300 -13.501923 -13.501923 -9.4098959e-05 -0.00017197047 7.1061807e-05 -0.00018138821 -13.501923 0 1095400 -13.501923 -13.501923 -2.698056e-05 -3.3025827e-05 -1.9168447e-05 -2.8747406e-05 -13.501923 0 1095500 -13.501923 -13.501923 -2.0080281e-07 -1.662254e-07 -2.7592196e-07 -1.6026106e-07 -13.501923 0 1095600 -13.501923 -13.501923 -4.6070674e-07 -3.8426741e-07 -5.2804518e-09 -9.9257236e-07 -13.501923 0 1095700 -13.501923 -13.501923 -1.7979447e-09 -1.6397639e-09 -1.6927297e-09 -2.0613406e-09 -13.501923 0 1095800 -13.501923 -13.501923 7.4055102e-10 1.0584522e-09 -1.5413957e-10 1.3173404e-09 -13.501923 0 1095857 -13.501923 -13.501923 -3.1809085e-12 3.6277712e-11 2.3949116e-11 -6.9769554e-11 -13.501923 0 Loop time of 8.77365 on 1 procs for 1372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5017575867 -13.5019231752 -13.5019231752 Force two-norm initial, final = 0.0678825 4.12007e-13 Force max component initial, final = 0.0517834 2.26035e-13 Final line search alpha, max atom move = 1 2.26035e-13 Iterations, force evaluations = 1372 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4995 | 8.4995 | 8.4995 | 0.0 | 96.87 Neigh | 0.013313 | 0.013313 | 0.013313 | 0.0 | 0.15 Comm | 0.066017 | 0.066017 | 0.066017 | 0.0 | 0.75 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.0014856 | 0.0014856 | 0.0014856 | 0.0 | 0.02 Other | | 0.193 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 1095857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095857 -13.503596 -13.503596 -2.3375327 9.8271789 -10.107299 -6.7324783 -13.503596 0 1095900 -13.503633 -13.503633 0.016648457 0.12927064 -0.1422708 0.062945535 -13.503633 0 1096000 -13.503635 -13.503635 -0.054575036 -0.062323303 -0.024422188 -0.076979617 -13.503635 0 1096100 -13.503635 -13.503635 -0.00049737625 -0.0020921603 0.00017593955 0.000424092 -13.503635 0 1096200 -13.503635 -13.503635 -0.00047539519 -0.00019888535 -0.00098135304 -0.00024594718 -13.503635 0 1096300 -13.503635 -13.503635 5.5027308e-05 -0.00046768324 0.00014443374 0.00048833142 -13.503635 0 1096400 -13.503635 -13.503635 2.3226553e-05 5.3034018e-06 2.9913138e-05 3.446312e-05 -13.503635 0 1096500 -13.503635 -13.503635 1.4382477e-06 1.2365792e-06 2.2432427e-06 8.3492138e-07 -13.503635 0 1096600 -13.503635 -13.503635 1.4353677e-08 -1.1338847e-07 1.1052573e-07 4.5923769e-08 -13.503635 0 1096700 -13.503635 -13.503635 -2.4891493e-08 -1.0042899e-08 -3.5352569e-08 -2.927901e-08 -13.503635 0 1096734 -13.503635 -13.503635 4.569104e-09 -7.8988528e-09 3.646254e-08 -1.4856375e-08 -13.503635 0 Loop time of 5.64505 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 = -13.5035955287 -13.5036345195 -13.5036345195 Force two-norm initial, final = 0.050837 1.62539e-10 Force max component initial, final = 0.032737 1.18117e-10 Final line search alpha, max atom move = 1 1.18117e-10 Iterations, force evaluations = 877 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4687 | 5.4687 | 5.4687 | 0.0 | 96.88 Neigh | 0.0089872 | 0.0089872 | 0.0089872 | 0.0 | 0.16 Comm | 0.0426 | 0.0426 | 0.0426 | 0.0 | 0.75 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.02 Other | | 0.1237 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 1096734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096734 -13.502048 -13.502048 2.6013513 10.520105 -9.4323934 6.716342 -13.502048 0 1096800 -13.502079 -13.502079 0.0021609104 -0.056932836 0.17294268 -0.10952711 -13.502079 0 1096900 -13.502079 -13.502079 -0.0066817597 0.007239753 -0.044331589 0.017046557 -13.502079 0 1097000 -13.50208 -13.50208 0.054305899 0.15093272 0.039968497 -0.027983521 -13.50208 0 1097100 -13.50208 -13.50208 0.060217269 0.023592378 0.057124494 0.099934935 -13.50208 0 1097200 -13.50208 -13.50208 0.0018566068 0.0058815282 0.0046884524 -0.0050001603 -13.50208 0 1097300 -13.50208 -13.50208 0.0015819759 -0.0010784822 0.0015042144 0.0043201957 -13.50208 0 1097400 -13.50208 -13.50208 0.0016116579 0.0035533521 0.00058918944 0.00069243217 -13.50208 0 1097500 -13.50208 -13.50208 0.0011124091 0.0011639888 0.0017287057 0.00044453285 -13.50208 0 1097600 -13.50208 -13.50208 0.00025152575 0.00023401311 7.8624976e-05 0.00044193915 -13.50208 0 1097700 -13.50208 -13.50208 6.7792025e-06 -5.4709622e-05 3.5936292e-05 3.9110938e-05 -13.50208 0 1097800 -13.50208 -13.50208 8.9850067e-07 8.6793479e-07 2.3079586e-06 -4.8039144e-07 -13.50208 0 1097900 -13.50208 -13.50208 7.908565e-08 6.9657258e-07 9.1505658e-07 -1.3743722e-06 -13.50208 0 1097931 -13.50208 -13.50208 3.9409743e-07 5.8807149e-07 5.8770557e-07 6.5152304e-09 -13.50208 0 Loop time of 7.68078 on 1 procs for 1197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5020475681 -13.5020798554 -13.5020798554 Force two-norm initial, final = 0.0508639 2.80736e-09 Force max component initial, final = 0.0340714 1.90433e-09 Final line search alpha, max atom move = 1 1.90433e-09 Iterations, force evaluations = 1197 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4458 | 7.4458 | 7.4458 | 0.0 | 96.94 Neigh | 0.0070939 | 0.0070939 | 0.0070939 | 0.0 | 0.09 Comm | 0.057369 | 0.057369 | 0.057369 | 0.0 | 0.75 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.02 Other | | 0.169 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 1097931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097931 -13.496535 -13.496535 8.4464444 10.274001 -7.8562895 22.921622 -13.496535 0 1098000 -13.496832 -13.496832 1.0105689 2.8038429 0.30100648 -0.073142821 -13.496832 0 1098100 -13.496841 -13.496841 -0.0045533694 -0.11115523 0.090673732 0.0068213868 -13.496841 0 1098200 -13.496841 -13.496841 0.013589901 -0.0148174 0.040504444 0.015082658 -13.496841 0 1098300 -13.496841 -13.496841 0.035517556 0.060225824 0.019033272 0.027293571 -13.496841 0 1098400 -13.496841 -13.496841 0.0025045807 0.009533769 -0.015553963 0.013533936 -13.496841 0 1098500 -13.496841 -13.496841 -0.010069598 -0.006964468 -0.019465427 -0.0037788987 -13.496841 0 1098600 -13.496841 -13.496841 -0.0019128848 0.002641051 -0.0041598752 -0.00421983 -13.496841 0 1098700 -13.496841 -13.496841 0.00020766204 0.00093237076 -0.00077283426 0.00046344962 -13.496841 0 1098800 -13.496841 -13.496841 -1.4232027e-05 -3.7791586e-06 -1.9769285e-05 -1.9147638e-05 -13.496841 0 Loop time of 5.65145 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4965351529 -13.4968413381 -13.4968413381 Force two-norm initial, final = 0.0867229 1.60587e-07 Force max component initial, final = 0.0742419 6.40594e-08 Final line search alpha, max atom move = 0.5 3.20297e-08 Iterations, force evaluations = 869 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4487 | 5.4487 | 5.4487 | 0.0 | 96.41 Neigh | 0.033725 | 0.033725 | 0.033725 | 0.0 | 0.60 Comm | 0.044133 | 0.044133 | 0.044133 | 0.0 | 0.78 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.02 Other | | 0.1237 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 1098800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098800 -13.487668 -13.487668 14.04072 8.8146825 -5.7784878 39.085965 -13.487668 0 1098900 -13.488471 -13.488471 0.4272121 1.2239077 -0.8909914 0.94872005 -13.488471 0 1099000 -13.488477 -13.488477 0.17465898 0.24619369 0.23018912 0.047594124 -13.488477 0 1099100 -13.48848 -13.48848 -0.15115412 -0.2669458 -0.27632362 0.089807068 -13.48848 0 1099200 -13.488483 -13.488483 0.0017019273 0.0083743817 -0.0089204441 0.0056518443 -13.488483 0 1099300 -13.488483 -13.488483 0.0036587242 0.012797294 -0.0027783838 0.00095726206 -13.488483 0 1099327 -13.488483 -13.488483 0.00030788957 -0.00010456883 0.00053831869 0.00048991885 -13.488483 0 Loop time of 3.40454 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 = -13.4876676814 -13.4884834412 -13.4884834412 Force two-norm initial, final = 0.133851 3.05442e-06 Force max component initial, final = 0.126629 1.74493e-06 Final line search alpha, max atom move = 1 1.74493e-06 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.279 | 3.279 | 3.279 | 0.0 | 96.31 Neigh | 0.024846 | 0.024846 | 0.024846 | 0.0 | 0.73 Comm | 0.026399 | 0.026399 | 0.026399 | 0.0 | 0.78 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.02 Other | | 0.07361 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 Neighbor list builds = 27 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 : 1099327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099327 -13.476924 -13.476924 17.711933 6.591298 -3.7520553 50.296556 -13.476924 0 1099400 -13.47819 -13.47819 -2.5997399 -1.0452923 -3.1403157 -3.6136116 -13.47819 0 1099500 -13.478211 -13.478211 -0.0021647096 -0.034978481 0.019071938 0.0094124148 -13.478211 0 1099600 -13.478211 -13.478211 0.028492944 0.041498573 0.013909354 0.030070905 -13.478211 0 1099700 -13.478211 -13.478211 -0.0023925832 -0.003915147 -0.0043379236 0.0010753209 -13.478211 0 1099800 -13.478211 -13.478211 0.0036802295 0.0029701125 0.0037982952 0.0042722809 -13.478211 0 1099818 -13.478211 -13.478211 0.0013256041 0.0015886454 0.00026728375 0.002120883 -13.478211 0 Loop time of 3.26371 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 = -13.4769242704 -13.4782108958 -13.4782108958 Force two-norm initial, final = 0.168363 9.97872e-06 Force max component initial, final = 0.163015 6.8732e-06 Final line search alpha, max atom move = 1 6.8732e-06 Iterations, force evaluations = 491 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1304 | 3.1304 | 3.1304 | 0.0 | 95.91 Neigh | 0.035722 | 0.035722 | 0.035722 | 0.0 | 1.09 Comm | 0.026041 | 0.026041 | 0.026041 | 0.0 | 0.80 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.03 Other | | 0.07062 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1099818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099818 -13.46574 -13.46574 19.272381 4.0480703 -2.1627129 55.931786 -13.46574 0 1099900 -13.467263 -13.467263 -0.1681979 0.036827136 -0.47377883 -0.067642012 -13.467263 0 1100000 -13.467269 -13.467269 0.004830823 0.047361579 -0.034879935 0.0020108257 -13.467269 0 1100100 -13.46727 -13.46727 0.0071271321 0.071348297 -0.052775376 0.0028084754 -13.46727 0 1100200 -13.46727 -13.46727 -0.0043719945 -0.0032571063 -0.006678438 -0.0031804392 -13.46727 0 1100300 -13.46727 -13.46727 -1.9369616e-05 -2.6684514e-05 -2.3816614e-05 -7.6077197e-06 -13.46727 0 1100400 -13.46727 -13.46727 -2.0635273e-07 -9.6676631e-07 -2.434554e-07 5.9116351e-07 -13.46727 0 1100480 -13.46727 -13.46727 -4.3406321e-09 -2.4931172e-09 -1.256715e-08 2.0383711e-09 -13.46727 0 Loop time of 4.35982 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4657401151 -13.4672699061 -13.4672699061 Force two-norm initial, final = 0.185792 4.22921e-11 Force max component initial, final = 0.181375 4.07763e-11 Final line search alpha, max atom move = 1 4.07763e-11 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1961 | 4.1961 | 4.1961 | 0.0 | 96.24 Neigh | 0.032719 | 0.032719 | 0.032719 | 0.0 | 0.75 Comm | 0.034367 | 0.034367 | 0.034367 | 0.0 | 0.79 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.02 Other | | 0.09587 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100480 -13.455068 -13.455068 19.04239 1.7753661 -1.0553834 56.407189 -13.455068 0 1100500 -13.45642 -13.45642 -1.2108812 1.3176997 -2.1503601 -2.7999834 -13.45642 0 1100600 -13.456575 -13.456575 -0.15830303 0.3091483 -0.51714956 -0.26690784 -13.456575 0 1100700 -13.456582 -13.456582 -0.037402482 0.033470588 -0.013245899 -0.13243213 -13.456582 0 1100800 -13.456583 -13.456583 -0.25888346 -0.45958864 -0.19281354 -0.1242482 -13.456583 0 1100900 -13.456583 -13.456583 0.0038311012 -0.022543887 0.026800616 0.0072365743 -13.456583 0 1101000 -13.456583 -13.456583 -0.0041234984 -0.0024192512 -0.00393307 -0.0060181741 -13.456583 0 1101100 -13.456583 -13.456583 -4.4915536e-05 -0.00011586675 0.00048326541 -0.00050214527 -13.456583 0 1101186 -13.456583 -13.456583 -3.6643064e-08 -1.4073485e-07 -3.0817701e-07 3.3898266e-07 -13.456583 0 Loop time of 4.60523 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4550675257 -13.4565831531 -13.4565831531 Force two-norm initial, final = 0.186884 2.04225e-08 Force max component initial, final = 0.183027 4.06233e-09 Final line search alpha, max atom move = 0.5 2.03116e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4333 | 4.4333 | 4.4333 | 0.0 | 96.27 Neigh | 0.033724 | 0.033724 | 0.033724 | 0.0 | 0.73 Comm | 0.036014 | 0.036014 | 0.036014 | 0.0 | 0.78 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.02 Other | | 0.1012 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 1101186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101186 -13.445353 -13.445353 17.616781 -0.21590192 -0.42348265 53.489726 -13.445353 0 1101200 -13.446443 -13.446443 1.541678 0.38448132 0.20414061 4.036412 -13.446443 0 1101300 -13.446698 -13.446698 1.1586434 0.98293835 1.353957 1.1390348 -13.446698 0 1101400 -13.446701 -13.446701 0.0096470758 0.0078311182 -0.0023202439 0.023430353 -13.446701 0 1101500 -13.446701 -13.446701 -0.0018668539 -0.007863324 -0.0078967106 0.010159473 -13.446701 0 1101600 -13.446701 -13.446701 0.012510354 0.026740489 0.014281076 -0.0034905038 -13.446701 0 1101700 -13.446701 -13.446701 -0.00023146783 -0.00013452576 -0.00032202594 -0.00023785179 -13.446701 0 1101790 -13.446701 -13.446701 2.2674276e-05 4.2680441e-06 3.6874241e-05 2.6880542e-05 -13.446701 0 Loop time of 3.94116 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4453533144 -13.4467011906 -13.4467011906 Force two-norm initial, final = 0.177109 1.60544e-07 Force max component initial, final = 0.173667 1.19785e-07 Final line search alpha, max atom move = 1 1.19785e-07 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7875 | 3.7875 | 3.7875 | 0.0 | 96.10 Neigh | 0.035649 | 0.035649 | 0.035649 | 0.0 | 0.90 Comm | 0.031419 | 0.031419 | 0.031419 | 0.0 | 0.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.02 Other | | 0.08584 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101790 -13.436801 -13.436801 15.885682 -1.0535666 -0.010244264 48.720858 -13.436801 0 1101800 -13.437656 -13.437656 -13.281342 -22.08452 -23.000241 5.240735 -13.437656 0 1101900 -13.437912 -13.437912 0.032938824 0.029245985 0.035831142 0.033739344 -13.437912 0 1102000 -13.437912 -13.437912 -0.010830842 -0.019264538 -0.021492121 0.0082641322 -13.437912 0 1102100 -13.437912 -13.437912 -0.019029076 -0.03505614 -0.044162849 0.022131763 -13.437912 0 1102200 -13.437912 -13.437912 -0.0037581606 -0.0024475852 -0.012712669 0.0038857729 -13.437912 0 1102300 -13.437912 -13.437912 -0.00027298493 -0.00014690893 -0.00048462796 -0.00018741791 -13.437912 0 1102364 -13.437912 -13.437912 8.4539478e-05 0.00023125291 5.6504016e-05 -3.4138491e-05 -13.437912 0 Loop time of 3.85447 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4368012444 -13.4379121152 -13.4379121152 Force two-norm initial, final = 0.161341 8.09871e-07 Force max component initial, final = 0.158279 7.51753e-07 Final line search alpha, max atom move = 1 7.51753e-07 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.705 | 3.705 | 3.705 | 0.0 | 96.12 Neigh | 0.033923 | 0.033923 | 0.033923 | 0.0 | 0.88 Comm | 0.030454 | 0.030454 | 0.030454 | 0.0 | 0.79 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.02 Other | | 0.08433 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1102364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102364 -13.439241 -13.439241 -2.1594265 -0.50147118 0.75820945 -6.7350178 -13.439241 0 1102400 -13.439264 -13.439264 0.34428609 0.41718462 0.18864457 0.42702908 -13.439264 0 1102500 -13.439265 -13.439265 0.28406483 0.19493047 0.32326523 0.33399878 -13.439265 0 1102600 -13.439266 -13.439266 0.099308159 0.029452029 0.13403287 0.13443958 -13.439266 0 1102700 -13.439266 -13.439266 0.022597832 0.015359049 0.02095386 0.031480586 -13.439266 0 1102800 -13.439266 -13.439266 -0.0081070389 -0.0002256985 0.0063401087 -0.030435527 -13.439266 0 1102900 -13.439266 -13.439266 0.0018828076 0.0014152385 0.0026220816 0.0016111026 -13.439266 0 1103000 -13.439266 -13.439266 -3.158355e-05 -5.5940985e-05 -2.7738805e-05 -1.107086e-05 -13.439266 0 1103071 -13.439266 -13.439266 9.8938299e-10 4.2663291e-09 7.5329785e-08 -7.6627965e-08 -13.439266 0 Loop time of 4.75749 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4392408338 -13.4392657988 -13.4392657988 Force two-norm initial, final = 0.0224954 6.60837e-09 Force max component initial, final = 0.0218922 1.10366e-09 Final line search alpha, max atom move = 0.5 5.5183e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6105 | 4.6105 | 4.6105 | 0.0 | 96.91 Neigh | 0.004817 | 0.004817 | 0.004817 | 0.0 | 0.10 Comm | 0.035418 | 0.035418 | 0.035418 | 0.0 | 0.74 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.02 Other | | 0.1057 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1103071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103071 -13.430794 -13.430794 13.653366 -1.928731 0.2410178 42.64781 -13.430794 0 1103100 -13.431584 -13.431584 -3.5387271 -6.2877194 1.1643823 -5.4928443 -13.431584 0 1103200 -13.43165 -13.43165 0.14225934 0.12690208 0.092305175 0.20757078 -13.43165 0 1103300 -13.431652 -13.431652 0.0045682103 -0.050366522 0.016036083 0.04803507 -13.431652 0 1103400 -13.431652 -13.431652 0.056184043 0.022608595 0.10978517 0.036158363 -13.431652 0 1103500 -13.431652 -13.431652 0.04842868 0.083270464 0.034492721 0.027522856 -13.431652 0 1103600 -13.431652 -13.431652 -1.2512959e-05 0.0095405517 -0.0068168823 -0.0027612083 -13.431652 0 1103700 -13.431652 -13.431652 -0.0055780488 -0.0028790208 -0.0097011175 -0.0041540081 -13.431652 0 1103800 -13.431652 -13.431652 -0.00045669921 -0.00044166321 -0.0009417029 1.3268487e-05 -13.431652 0 1103900 -13.431652 -13.431652 0.00024405227 0.00033540266 0.00039316903 3.5851116e-06 -13.431652 0 1104000 -13.431652 -13.431652 -7.8018936e-05 -8.2511214e-05 -5.4702474e-05 -9.684312e-05 -13.431652 0 1104100 -13.431652 -13.431652 2.408432e-07 -2.5176478e-07 2.7864474e-07 6.9564963e-07 -13.431652 0 1104140 -13.431652 -13.431652 -2.1460826e-11 5.947006e-08 5.7113343e-08 -1.1664779e-07 -13.431652 0 Loop time of 6.88772 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4307944136 -13.4316523757 -13.4316523757 Force two-norm initial, final = 0.141347 5.26455e-10 Force max component initial, final = 0.138615 3.79127e-10 Final line search alpha, max atom move = 0.5 1.89563e-10 Iterations, force evaluations = 1069 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6554 | 6.6554 | 6.6554 | 0.0 | 96.63 Neigh | 0.02639 | 0.02639 | 0.02639 | 0.0 | 0.38 Comm | 0.052907 | 0.052907 | 0.052907 | 0.0 | 0.77 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.02 Other | | 0.1516 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 1104140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104140 -13.424566 -13.424566 11.630189 -2.0933623 0.41847932 36.565449 -13.424566 0 1104200 -13.425154 -13.425154 -0.46807129 -0.67815811 -1.431122 0.70506624 -13.425154 0 1104300 -13.425176 -13.425176 0.96894878 0.91235972 1.5110465 0.48344011 -13.425176 0 1104400 -13.425186 -13.425186 -0.32620166 0.18356436 -0.62166748 -0.54050184 -13.425186 0 1104500 -13.425195 -13.425195 0.13284162 0.14388475 0.13930652 0.11533359 -13.425195 0 1104600 -13.425199 -13.425199 -0.1405112 0.044571424 -0.31472303 -0.15138199 -13.425199 0 1104700 -13.4252 -13.4252 0.01845729 -0.018510739 0.04774736 0.026135251 -13.4252 0 1104800 -13.4252 -13.4252 -0.032647561 0.023210212 -0.078279955 -0.04287294 -13.4252 0 1104900 -13.4252 -13.4252 -5.8964143e-05 0.00012868586 -0.00027576004 -2.9818241e-05 -13.4252 0 1105000 -13.4252 -13.4252 -8.3699244e-06 5.5936293e-05 5.6573134e-05 -0.0001376192 -13.4252 0 1105100 -13.4252 -13.4252 -3.7302662e-07 1.2168397e-06 -1.5475716e-06 -7.8834792e-07 -13.4252 0 1105200 -13.4252 -13.4252 9.1090528e-09 -7.1317087e-07 3.954113e-07 3.4508673e-07 -13.4252 0 1105300 -13.4252 -13.4252 3.8731049e-07 1.3963166e-07 7.3641043e-07 2.8588936e-07 -13.4252 0 1105400 -13.4252 -13.4252 -8.3642043e-09 -1.1723098e-08 -5.3455297e-09 -8.0239849e-09 -13.4252 0 1105455 -13.4252 -13.4252 -6.845324e-11 -9.0111249e-11 -1.0446159e-10 -1.0786879e-11 -13.4252 0 Loop time of 8.47877 on 1 procs for 1315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4245655871 -13.4251996004 -13.4251996004 Force two-norm initial, final = 0.121271 4.67669e-13 Force max component initial, final = 0.118906 3.39828e-13 Final line search alpha, max atom move = 1 3.39828e-13 Iterations, force evaluations = 1315 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2083 | 8.2083 | 8.2083 | 0.0 | 96.81 Neigh | 0.017124 | 0.017124 | 0.017124 | 0.0 | 0.20 Comm | 0.063955 | 0.063955 | 0.063955 | 0.0 | 0.75 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.02 Other | | 0.1877 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1105455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105455 -13.419435 -13.419435 9.5397666 -2.1066608 0.35819526 30.367765 -13.419435 0 1105500 -13.419839 -13.419839 -1.6459632 -0.28646358 -1.3447793 -3.3066467 -13.419839 0 1105600 -13.419871 -13.419871 -0.14043677 -0.36665435 0.25630592 -0.31096187 -13.419871 0 1105700 -13.419876 -13.419876 0.064524084 0.2588662 -0.048051678 -0.017242267 -13.419876 0 1105800 -13.419876 -13.419876 0.030184888 0.087060987 -0.074871854 0.07836553 -13.419876 0 1105900 -13.419876 -13.419876 0.011424323 0.041682609 0.0019775221 -0.0093871632 -13.419876 0 1106000 -13.419876 -13.419876 0.024532883 0.032968382 0.019514919 0.021115347 -13.419876 0 1106100 -13.419877 -13.419877 0.029929031 -0.0060905594 0.035531913 0.060345741 -13.419877 0 1106200 -13.419877 -13.419877 0.0015176749 -0.00053874393 0.0031202382 0.0019715304 -13.419877 0 1106300 -13.419877 -13.419877 0.00079885368 -4.337005e-05 0.0014869018 0.00095302932 -13.419877 0 1106400 -13.419877 -13.419877 0.00042636079 0.00016873694 0.00066583278 0.00044451263 -13.419877 0 1106432 -13.419877 -13.419877 0.00089951194 0.0016957622 0.00026043176 0.00074234182 -13.419877 0 Loop time of 6.22912 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4194348331 -13.4198765092 -13.4198765092 Force two-norm initial, final = 0.100797 6.10597e-06 Force max component initial, final = 0.0987955 5.51911e-06 Final line search alpha, max atom move = 1 5.51911e-06 Iterations, force evaluations = 977 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0254 | 6.0254 | 6.0254 | 0.0 | 96.73 Neigh | 0.019625 | 0.019625 | 0.019625 | 0.0 | 0.32 Comm | 0.046963 | 0.046963 | 0.046963 | 0.0 | 0.75 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.02 Other | | 0.1358 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1106432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106432 -13.415351 -13.415351 7.4271499 -2.0604837 0.16959089 24.172343 -13.415351 0 1106500 -13.415627 -13.415627 0.29547125 0.0031109488 -0.62517389 1.5084767 -13.415627 0 1106600 -13.415633 -13.415633 -0.37540382 -0.33886704 -0.20021268 -0.58713175 -13.415633 0 1106700 -13.415634 -13.415634 -0.10253941 -0.025866283 -0.27749095 -0.0042609886 -13.415634 0 1106800 -13.415635 -13.415635 -0.020222445 -0.0056036586 -0.017291329 -0.037772347 -13.415635 0 1106900 -13.415635 -13.415635 -0.0027502107 -0.0024764754 -0.0042078316 -0.001566325 -13.415635 0 1107000 -13.415635 -13.415635 0.00029885977 0.00015277636 0.00034767437 0.00039612859 -13.415635 0 1107100 -13.415635 -13.415635 -4.028131e-06 2.9452028e-06 1.6032668e-06 -1.6632863e-05 -13.415635 0 1107138 -13.415635 -13.415635 2.6536867e-09 -9.9237108e-09 1.4449465e-08 3.4353065e-09 -13.415635 0 Loop time of 4.57192 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4153507834 -13.4156352847 -13.4156352847 Force two-norm initial, final = 0.0803366 2.17318e-09 Force max component initial, final = 0.0786694 4.29885e-10 Final line search alpha, max atom move = 0.5 2.14942e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4128 | 4.4128 | 4.4128 | 0.0 | 96.52 Neigh | 0.023767 | 0.023767 | 0.023767 | 0.0 | 0.52 Comm | 0.034844 | 0.034844 | 0.034844 | 0.0 | 0.76 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.02 Other | | 0.09963 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1107138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107138 -13.412259 -13.412259 5.6567762 -1.4778654 0.12992931 18.318265 -13.412259 0 1107200 -13.412416 -13.412416 0.22098164 0.65622325 -0.051687099 0.058408763 -13.412416 0 1107300 -13.41242 -13.41242 -0.1384513 0.15934779 -0.1683664 -0.4063353 -13.41242 0 1107400 -13.412422 -13.412422 0.078770369 0.22219259 -0.35200032 0.36611884 -13.412422 0 1107500 -13.412424 -13.412424 -0.071361775 -0.096792307 -0.24783955 0.13054654 -13.412424 0 1107600 -13.412424 -13.412424 -0.0045995293 0.069784031 -0.021776625 -0.061805995 -13.412424 0 1107700 -13.412424 -13.412424 0.02444456 0.010307139 0.017898277 0.045128264 -13.412424 0 1107800 -13.412424 -13.412424 -0.0016558707 -0.0040811809 0.00048278106 -0.0013692123 -13.412424 0 1107900 -13.412424 -13.412424 -0.00075672603 -0.0001685777 -0.00064558028 -0.0014560201 -13.412424 0 1108000 -13.412424 -13.412424 1.616037e-05 1.3263326e-05 1.600728e-05 1.9210504e-05 -13.412424 0 1108100 -13.412424 -13.412424 -1.3369922e-06 -2.7766451e-06 -4.296575e-06 3.0622435e-06 -13.412424 0 1108195 -13.412424 -13.412424 -6.4305856e-10 1.8461519e-09 -4.327817e-09 5.5248937e-10 -13.412424 0 Loop time of 6.80757 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4122587726 -13.4124241456 -13.4124241456 Force two-norm initial, final = 0.0608596 2.92612e-10 Force max component initial, final = 0.0596354 7.10079e-11 Final line search alpha, max atom move = 0.5 3.55039e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5891 | 6.5891 | 6.5891 | 0.0 | 96.79 Neigh | 0.015618 | 0.015618 | 0.015618 | 0.0 | 0.23 Comm | 0.051781 | 0.051781 | 0.051781 | 0.0 | 0.76 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.02 Other | | 0.1497 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1108195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108195 -13.410121 -13.410121 3.8035325 -1.2799849 0.22882818 12.461754 -13.410121 0 1108200 -13.410168 -13.410168 -10.67198 -10.646153 -9.178212 -12.191576 -13.410168 0 1108300 -13.4102 -13.4102 0.00025883482 0.0077285575 -0.0040124664 -0.0029395867 -13.4102 0 1108400 -13.4102 -13.4102 -0.0089529008 -0.0072835425 -0.006935604 -0.012639556 -13.4102 0 1108500 -13.4102 -13.4102 0.0032690668 0.0031759441 0.00090509817 0.0057261581 -13.4102 0 1108554 -13.4102 -13.4102 1.0996325e-06 -1.837602e-06 -3.0080095e-06 8.144509e-06 -13.4102 0 Loop time of 2.35291 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.410121142 -13.4102002083 -13.4102002083 Force two-norm initial, final = 0.0415069 1.12336e-06 Force max component initial, final = 0.040579 2.07675e-07 Final line search alpha, max atom move = 0.5 1.03838e-07 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2765 | 2.2765 | 2.2765 | 0.0 | 96.75 Neigh | 0.0064542 | 0.0064542 | 0.0064542 | 0.0 | 0.27 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 0.76 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.00 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.02 Other | | 0.05165 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1108554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108554 -13.408913 -13.408913 2.2368702 -0.58513718 0.086675794 7.2090721 -13.408913 0 1108600 -13.408939 -13.408939 0.02546443 0.068090755 0.16799119 -0.15968865 -13.408939 0 1108700 -13.408939 -13.408939 -0.02283602 -0.0350191 -0.0026134836 -0.030875477 -13.408939 0 1108800 -13.408939 -13.408939 -0.0020182005 -0.0014534688 0.019072818 -0.023673951 -13.408939 0 1108900 -13.408939 -13.408939 0.020414945 0.011432232 0.022978078 0.026834524 -13.408939 0 1109000 -13.408939 -13.408939 0.0016658029 0.001384816 0.0030766967 0.0005358959 -13.408939 0 1109100 -13.408939 -13.408939 -0.00046013038 0.0028847549 -0.0011955921 -0.003069554 -13.408939 0 1109200 -13.408939 -13.408939 -0.0019869351 -0.0032965474 -0.0011653201 -0.0014989376 -13.408939 0 1109300 -13.408939 -13.408939 -5.6979884e-05 -3.9872511e-05 -6.8220469e-05 -6.2846672e-05 -13.408939 0 1109400 -13.408939 -13.408939 2.279597e-05 3.2243611e-05 -7.3123059e-06 4.3456604e-05 -13.408939 0 1109500 -13.408939 -13.408939 -3.5169342e-07 -1.3643896e-07 -3.7221172e-07 -5.4642958e-07 -13.408939 0 1109600 -13.408939 -13.408939 1.6875462e-09 1.0159328e-09 1.1923215e-09 2.8543841e-09 -13.408939 0 1109653 -13.408939 -13.408939 1.9106768e-10 4.0316107e-10 1.8594316e-10 -1.5901199e-11 -13.408939 0 Loop time of 7.20978 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4089131869 -13.4089393975 -13.4089393975 Force two-norm initial, final = 0.0239477 1.61827e-12 Force max component initial, final = 0.0234786 1.31316e-12 Final line search alpha, max atom move = 1 1.31316e-12 Iterations, force evaluations = 1099 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9902 | 6.9902 | 6.9902 | 0.0 | 96.95 Neigh | 0.0050809 | 0.0050809 | 0.0050809 | 0.0 | 0.07 Comm | 0.053524 | 0.053524 | 0.053524 | 0.0 | 0.74 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.02 Other | | 0.1593 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1109653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109653 -13.408619 -13.408619 0.66410582 -0.017922704 0.12272737 1.8875128 -13.408619 0 1109700 -13.408621 -13.408621 -0.060974339 -0.054559529 -0.051149801 -0.077213689 -13.408621 0 1109800 -13.408621 -13.408621 0.00031929887 0.0012321949 8.8765443e-05 -0.00036306375 -13.408621 0 1109900 -13.408621 -13.408621 -0.00034057473 -0.00017090224 -0.00074566472 -0.00010515722 -13.408621 0 1110000 -13.408621 -13.408621 3.6756551e-05 -7.8103027e-05 0.00017828403 1.0088651e-05 -13.408621 0 1110013 -13.408621 -13.408621 1.7782966e-08 9.5109811e-06 -7.2464448e-06 -2.2111874e-06 -13.408621 0 Loop time of 2.34289 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4086194139 -13.408621217 -13.408621217 Force two-norm initial, final = 0.00626106 6.2604e-08 Force max component initial, final = 0.00614788 3.09794e-08 Final line search alpha, max atom move = 0.5 1.54897e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2718 | 2.2718 | 2.2718 | 0.0 | 96.97 Neigh | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.07 Comm | 0.017599 | 0.017599 | 0.017599 | 0.0 | 0.75 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.02 Other | | 0.05133 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1110013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110013 -13.409223 -13.409223 -1.1675322 0.16521527 -0.1647702 -3.5030416 -13.409223 0 1110100 -13.409229 -13.409229 0.0706514 -0.056349562 0.08401175 0.18429201 -13.409229 0 1110200 -13.409229 -13.409229 0.0067703104 0.0091665563 -0.0043554061 0.015499781 -13.409229 0 1110300 -13.409229 -13.409229 0.0043344511 0.0072085314 -0.0060669873 0.011861809 -13.409229 0 1110400 -13.409229 -13.409229 0.00032348834 0.0042683941 -0.002976607 -0.00032132208 -13.409229 0 1110500 -13.409229 -13.409229 6.4432542e-06 8.4344281e-06 -4.7632673e-06 1.5658602e-05 -13.409229 0 1110600 -13.409229 -13.409229 1.8181848e-06 -1.671074e-06 4.6304398e-06 2.4951885e-06 -13.409229 0 1110700 -13.409229 -13.409229 2.064154e-07 3.3143735e-07 1.2150584e-07 1.6630302e-07 -13.409229 0 1110800 -13.409229 -13.409229 -1.2935046e-08 -2.6000046e-08 -9.9269195e-09 -2.8781735e-09 -13.409229 0 1110806 -13.409229 -13.409229 -4.8277268e-09 -7.6024309e-09 -1.2775371e-09 -5.6032124e-09 -13.409229 0 Loop time of 5.06226 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 = -13.4092226576 -13.4092287397 -13.4092287397 Force two-norm initial, final = 0.0116115 3.12278e-11 Force max component initial, final = 0.0114102 2.47615e-11 Final line search alpha, max atom move = 1 2.47615e-11 Iterations, force evaluations = 793 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9089 | 4.9089 | 4.9089 | 0.0 | 96.97 Neigh | 0.002095 | 0.002095 | 0.002095 | 0.0 | 0.04 Comm | 0.038056 | 0.038056 | 0.038056 | 0.0 | 0.75 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.02 Other | | 0.1122 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1110806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110806 -13.410734 -13.410734 -2.6540476 0.67200301 -0.2443942 -8.3897516 -13.410734 0 1110900 -13.410771 -13.410771 -0.55470274 -0.5135855 -0.39304543 -0.75747729 -13.410771 0 1111000 -13.410772 -13.410772 0.13069848 0.092619611 0.18017032 0.1193055 -13.410772 0 1111100 -13.410772 -13.410772 -0.017439872 -0.10037011 -0.011059665 0.059110161 -13.410772 0 1111200 -13.410772 -13.410772 0.014947206 0.020240764 0.014946912 0.0096539411 -13.410772 0 1111300 -13.410772 -13.410772 0.0054353994 -0.010965419 0.0050399637 0.022231653 -13.410772 0 1111400 -13.410772 -13.410772 -0.00023444794 -0.00087110964 0.0066365086 -0.0064687427 -13.410772 0 1111500 -13.410772 -13.410772 -0.00032636167 -0.00091610319 -0.00071175512 0.00064877331 -13.410772 0 1111521 -13.410772 -13.410772 2.2273375e-05 2.1390541e-05 2.514567e-05 2.0283914e-05 -13.410772 0 Loop time of 4.59832 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4107342101 -13.4107719353 -13.4107719353 Force two-norm initial, final = 0.0278841 7.86174e-07 Force max component initial, final = 0.0273259 1.89992e-07 Final line search alpha, max atom move = 0.5 9.49961e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4587 | 4.4587 | 4.4587 | 0.0 | 96.96 Neigh | 0.0037401 | 0.0037401 | 0.0037401 | 0.0 | 0.08 Comm | 0.03423 | 0.03423 | 0.03423 | 0.0 | 0.74 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.02 Other | | 0.1007 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1111521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111521 -13.413181 -13.413181 -3.951556 1.3271977 -0.070098873 -13.111767 -13.413181 0 1111600 -13.413276 -13.413276 0.076962838 0.043465742 0.054347698 0.13307507 -13.413276 0 1111700 -13.413277 -13.413277 -0.0048665431 0.0048001717 -0.0090082691 -0.010391532 -13.413277 0 1111800 -13.413277 -13.413277 -0.00034382573 0.00063220699 -0.0011315015 -0.00053218266 -13.413277 0 1111893 -13.413277 -13.413277 -1.0631014e-05 -6.4803746e-06 2.5806081e-06 -2.7993275e-05 -13.413277 0 Loop time of 2.40978 on 1 procs for 372 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4131811078 -13.4132769977 -13.4132769977 Force two-norm initial, final = 0.0436596 2.13118e-07 Force max component initial, final = 0.0427008 9.11648e-08 Final line search alpha, max atom move = 0.5 4.55824e-08 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3293 | 2.3293 | 2.3293 | 0.0 | 96.66 Neigh | 0.0093822 | 0.0093822 | 0.0093822 | 0.0 | 0.39 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 0.76 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.02 Other | | 0.05245 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 1111893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111893 -13.416597 -13.416597 -5.627722 1.4309103 -0.22430932 -18.089767 -13.416597 0 1111900 -13.416719 -13.416719 -0.79527834 -1.9151752 -1.1666604 0.69600062 -13.416719 0 1112000 -13.416779 -13.416779 0.31270854 1.2348714 0.079636773 -0.37638251 -13.416779 0 1112100 -13.41678 -13.41678 -0.0060162686 -0.022315279 -0.017765012 0.022031485 -13.41678 0 1112200 -13.416781 -13.416781 0.036634097 0.046807744 0.027714398 0.035380149 -13.416781 0 1112300 -13.416781 -13.416781 -7.3230939e-05 0.0019351326 -0.0022286831 7.385762e-05 -13.416781 0 1112400 -13.416781 -13.416781 0.00022995333 0.00047103307 -5.7520605e-05 0.00027634752 -13.416781 0 1112436 -13.416781 -13.416781 7.4083724e-05 -9.2793782e-05 -7.5909806e-05 0.00039095476 -13.416781 0 Loop time of 3.48323 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4165965293 -13.4167805133 -13.4167805133 Force two-norm initial, final = 0.0601044 1.41795e-06 Force max component initial, final = 0.0589017 1.27297e-06 Final line search alpha, max atom move = 1 1.27297e-06 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3553 | 3.3553 | 3.3553 | 0.0 | 96.33 Neigh | 0.024409 | 0.024409 | 0.024409 | 0.0 | 0.70 Comm | 0.027073 | 0.027073 | 0.027073 | 0.0 | 0.78 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.02 Other | | 0.07575 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1112436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112436 -13.421025 -13.421025 -7.2000625 1.6214472 -0.24829274 -22.973342 -13.421025 0 1112500 -13.421313 -13.421313 -0.097997365 -0.20871866 -0.58244539 0.49717196 -13.421313 0 1112600 -13.421326 -13.421326 -0.002846126 -0.093999925 -0.12115753 0.20661908 -13.421326 0 1112700 -13.421327 -13.421327 -0.012263905 -0.0077961197 0.00058213811 -0.029577735 -13.421327 0 1112800 -13.421327 -13.421327 0.00051261045 0.00059055407 0.00056713583 0.00038014146 -13.421327 0 1112822 -13.421327 -13.421327 -0.001701826 -0.0014622243 -0.0018455468 -0.0017977069 -13.421327 0 Loop time of 2.5356 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4210252036 -13.4213265466 -13.4213265466 Force two-norm initial, final = 0.0762667 9.97768e-06 Force max component initial, final = 0.0747838 6.00594e-06 Final line search alpha, max atom move = 1 6.00594e-06 Iterations, force evaluations = 386 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4269 | 2.4269 | 2.4269 | 0.0 | 95.71 Neigh | 0.031697 | 0.031697 | 0.031697 | 0.0 | 1.25 Comm | 0.020872 | 0.020872 | 0.020872 | 0.0 | 0.82 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.02 Other | | 0.05555 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1112822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112822 -13.426524 -13.426524 -8.6758699 1.7636609 -0.17297225 -27.618298 -13.426524 0 1112900 -13.426961 -13.426961 -0.13364846 -0.33690964 -0.30962416 0.24558843 -13.426961 0 1113000 -13.426969 -13.426969 0.088667541 0.15102077 0.1180575 -0.0030756433 -13.426969 0 1113100 -13.426969 -13.426969 -0.010352994 -0.0067035275 0.0028380117 -0.027193466 -13.426969 0 1113200 -13.426969 -13.426969 0.0066888764 0.0065017024 0.0016081091 0.011956818 -13.426969 0 1113300 -13.426969 -13.426969 0.00025578874 -0.00045892156 -0.0013180813 0.0025443691 -13.426969 0 1113400 -13.426969 -13.426969 -0.0012058405 -0.0023222032 -0.0019371719 0.0006418535 -13.426969 0 1113500 -13.426969 -13.426969 -0.00064163831 -0.00067230435 -0.00057121246 -0.00068139811 -13.426969 0 1113536 -13.426969 -13.426969 -1.0490661e-05 -1.1933482e-05 -8.0075989e-06 -1.15309e-05 -13.426969 0 Loop time of 4.63691 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4265235555 -13.4269688076 -13.4269688076 Force two-norm initial, final = 0.0916422 2.45694e-07 Force max component initial, final = 0.0898747 5.09734e-08 Final line search alpha, max atom move = 0.5 2.54867e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4628 | 4.4628 | 4.4628 | 0.0 | 96.25 Neigh | 0.035879 | 0.035879 | 0.035879 | 0.0 | 0.77 Comm | 0.036363 | 0.036363 | 0.036363 | 0.0 | 0.78 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.02 Other | | 0.1009 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1113536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113536 -13.433136 -13.433136 -10.204035 1.759222 -0.24403463 -32.127291 -13.433136 0 1113600 -13.433719 -13.433719 2.0306188 1.4108444 3.8140135 0.86699836 -13.433719 0 1113700 -13.433752 -13.433752 0.19859086 0.12730024 0.31090669 0.15756564 -13.433752 0 1113800 -13.433753 -13.433753 0.019708137 -0.033130611 0.044885184 0.047369839 -13.433753 0 1113900 -13.433753 -13.433753 0.0096882593 0.0051713977 -0.01233636 0.03622974 -13.433753 0 1114000 -13.433753 -13.433753 -0.013796331 0.011703365 -0.081878172 0.028785814 -13.433753 0 1114100 -13.433753 -13.433753 0.0059897939 -0.020459998 0.0040516394 0.03437774 -13.433753 0 1114200 -13.433753 -13.433753 -0.00033521062 -0.0020071517 0.0010284001 -2.6880249e-05 -13.433753 0 1114300 -13.433753 -13.433753 0.00030213388 0.0013296542 -0.00065977766 0.00023652511 -13.433753 0 1114322 -13.433753 -13.433753 1.1459258e-05 8.9022243e-06 1.8491439e-05 6.984112e-06 -13.433753 0 Loop time of 5.22186 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4331361169 -13.433753353 -13.433753353 Force two-norm initial, final = 0.106543 1.30102e-07 Force max component initial, final = 0.104507 6.01261e-08 Final line search alpha, max atom move = 0.5 3.0063e-08 Iterations, force evaluations = 786 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0065 | 5.0065 | 5.0065 | 0.0 | 95.88 Neigh | 0.057808 | 0.057808 | 0.057808 | 0.0 | 1.11 Comm | 0.042094 | 0.042094 | 0.042094 | 0.0 | 0.81 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.02 Other | | 0.1144 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 1114322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114322 -13.440893 -13.440893 -11.650772 1.4928722 -0.12349819 -36.321691 -13.440893 0 1114400 -13.44169 -13.44169 -1.0499667 -0.23493102 -1.6729184 -1.2420508 -13.44169 0 1114500 -13.4417 -13.4417 -0.099017498 -0.12496556 -0.092041757 -0.080045175 -13.4417 0 1114600 -13.4417 -13.4417 0.014477193 0.021785979 0.01635412 0.0052914787 -13.4417 0 1114700 -13.4417 -13.4417 0.00081893775 -0.0066662677 0.0037740264 0.0053490545 -13.4417 0 1114752 -13.4417 -13.4417 4.6806726e-05 -1.1680442e-05 3.6998173e-05 0.00011510245 -13.4417 0 Loop time of 2.77928 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4408930917 -13.4417001791 -13.4417001791 Force two-norm initial, final = 0.120368 6.4291e-07 Force max component initial, final = 0.118096 3.74251e-07 Final line search alpha, max atom move = 0.5 1.87125e-07 Iterations, force evaluations = 430 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.651 | 2.651 | 2.651 | 0.0 | 95.38 Neigh | 0.043857 | 0.043857 | 0.043857 | 0.0 | 1.58 Comm | 0.023506 | 0.023506 | 0.023506 | 0.0 | 0.85 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.02 Other | | 0.06036 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 52 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 : 1114752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114752 -13.449757 -13.449757 -13.241356 0.64365936 -0.28524513 -40.082482 -13.449757 0 1114800 -13.450729 -13.450729 2.4614332 -0.96955215 7.9414344 0.41241737 -13.450729 0 1114900 -13.450761 -13.450761 -0.26466262 0.43831222 -1.021011 -0.21128906 -13.450761 0 1115000 -13.450762 -13.450762 0.13785059 0.11103586 0.13406554 0.16845038 -13.450762 0 1115100 -13.450762 -13.450762 0.093315224 0.061541799 0.12950645 0.088897423 -13.450762 0 1115200 -13.450762 -13.450762 -0.0056433499 0.015954317 -0.096304309 0.063419942 -13.450762 0 1115300 -13.450762 -13.450762 0.024548036 0.02990009 0.015087027 0.028656991 -13.450762 0 1115400 -13.450762 -13.450762 0.0012346087 0.0051169399 0.0019700941 -0.0033832077 -13.450762 0 1115500 -13.450762 -13.450762 4.5570772e-05 0.00055377157 -0.00071998955 0.00030293029 -13.450762 0 1115600 -13.450762 -13.450762 1.3663429e-05 -8.7824323e-05 6.3576478e-05 6.5238131e-05 -13.450762 0 1115700 -13.450762 -13.450762 -4.0837334e-07 1.4566886e-05 -8.6280024e-06 -7.1640034e-06 -13.450762 0 1115767 -13.450762 -13.450762 1.1977079e-07 1.3605962e-08 -5.1296838e-07 8.586748e-07 -13.450762 0 Loop time of 6.62276 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4497571222 -13.4507624072 -13.4507624072 Force two-norm initial, final = 0.132725 3.25548e-09 Force max component initial, final = 0.130257 2.79053e-09 Final line search alpha, max atom move = 1 2.79053e-09 Iterations, force evaluations = 1015 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3964 | 6.3964 | 6.3964 | 0.0 | 96.58 Neigh | 0.029047 | 0.029047 | 0.029047 | 0.0 | 0.44 Comm | 0.050517 | 0.050517 | 0.050517 | 0.0 | 0.76 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.02 Other | | 0.1455 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1115767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115767 -13.459606 -13.459606 -14.183008 -0.1890866 0.26056803 -42.620506 -13.459606 0 1115800 -13.460657 -13.460657 3.2723232 6.9996376 7.9810089 -5.1636768 -13.460657 0 1115900 -13.460768 -13.460768 0.017222239 0.062266522 -0.036827356 0.026227552 -13.460768 0 1116000 -13.460769 -13.460769 0.016982538 0.027682391 0.0017508783 0.021514345 -13.460769 0 1116100 -13.460769 -13.460769 -0.00011713617 -0.0064549212 0.0028795482 0.0032239645 -13.460769 0 1116200 -13.460769 -13.460769 -0.00047068115 -0.00040477329 -0.00017051264 -0.00083675753 -13.460769 0 1116260 -13.460769 -13.460769 1.3319138e-05 -7.4985648e-06 1.5216598e-05 3.2239382e-05 -13.460769 0 Loop time of 3.21072 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4596058081 -13.4607690969 -13.4607690969 Force two-norm initial, final = 0.141118 1.65489e-07 Force max component initial, final = 0.138425 1.04714e-07 Final line search alpha, max atom move = 1 1.04714e-07 Iterations, force evaluations = 493 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0668 | 3.0668 | 3.0668 | 0.0 | 95.52 Neigh | 0.045883 | 0.045883 | 0.045883 | 0.0 | 1.43 Comm | 0.027007 | 0.027007 | 0.027007 | 0.0 | 0.84 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.02 Other | | 0.07038 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 1116260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116260 -13.470069 -13.470069 -14.826399 -1.5709017 0.72264531 -43.63094 -13.470069 0 1116300 -13.471245 -13.471245 1.7408895 2.940759 6.0895536 -3.8076442 -13.471245 0 1116400 -13.471309 -13.471309 -0.080596248 -0.077690707 -0.11918125 -0.044916782 -13.471309 0 1116500 -13.47131 -13.47131 -0.0042658237 -0.0071184935 -0.013138289 0.007459311 -13.47131 0 1116600 -13.47131 -13.47131 0.0053233579 0.002504037 0.009917702 0.0035483348 -13.47131 0 1116700 -13.47131 -13.47131 -0.00029405638 -0.00032323962 -0.00046702183 -9.1907701e-05 -13.47131 0 1116800 -13.47131 -13.47131 -1.3974087e-05 -0.00020688982 -2.8681259e-05 0.00019364882 -13.47131 0 1116900 -13.47131 -13.47131 1.7343213e-07 5.5516574e-08 -6.40843e-08 5.2886412e-07 -13.47131 0 1117000 -13.47131 -13.47131 -1.1403302e-08 -1.2435982e-08 -1.9158405e-08 -2.6155196e-09 -13.47131 0 1117100 -13.47131 -13.47131 1.8013139e-10 1.9994543e-10 1.1672945e-10 2.2371929e-10 -13.47131 0 1117105 -13.47131 -13.47131 -1.4936325e-10 -2.4839721e-10 -3.3061808e-10 1.3092555e-10 -13.47131 0 Loop time of 5.58379 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4700685212 -13.4713097936 -13.4713097936 Force two-norm initial, final = 0.144556 1.53217e-12 Force max component initial, final = 0.141623 1.07257e-12 Final line search alpha, max atom move = 1 1.07257e-12 Iterations, force evaluations = 845 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.374 | 5.374 | 5.374 | 0.0 | 96.24 Neigh | 0.044639 | 0.044639 | 0.044639 | 0.0 | 0.80 Comm | 0.043518 | 0.043518 | 0.043518 | 0.0 | 0.78 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.02 Other | | 0.1205 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 47 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 : 1117105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117105 -13.480501 -13.480501 -14.371389 -3.3033186 1.8396217 -41.650472 -13.480501 0 1117200 -13.481645 -13.481645 -0.27157254 -0.55944928 0.54267978 -0.79794811 -13.481645 0 1117300 -13.481653 -13.481653 -0.09326545 -0.095960658 -0.10688067 -0.076955024 -13.481653 0 1117400 -13.481654 -13.481654 -0.064648546 -0.048321903 -0.082559273 -0.063064461 -13.481654 0 1117500 -13.481654 -13.481654 0.13407882 0.13491181 0.062624206 0.20470043 -13.481654 0 1117600 -13.481654 -13.481654 -0.0062649851 -0.0037901348 0.0033008201 -0.018305641 -13.481654 0 1117700 -13.481654 -13.481654 -0.0015413733 7.8167657e-05 -0.010766887 0.0060645995 -13.481654 0 1117800 -13.481654 -13.481654 0.0056802307 -0.00027215539 0.01418478 0.0031280672 -13.481654 0 1117900 -13.481654 -13.481654 -1.5803837e-05 0.0049449662 -0.0028722829 -0.0021200948 -13.481654 0 1117984 -13.481654 -13.481654 0.0022686643 0.0035781749 0.0011059632 0.0021218547 -13.481654 0 Loop time of 5.8403 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4805012388 -13.481654213 -13.481654213 Force two-norm initial, final = 0.138462 1.40105e-05 Force max component initial, final = 0.135114 1.16e-05 Final line search alpha, max atom move = 1 1.16e-05 Iterations, force evaluations = 879 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6194 | 5.6194 | 5.6194 | 0.0 | 96.22 Neigh | 0.047749 | 0.047749 | 0.047749 | 0.0 | 0.82 Comm | 0.04533 | 0.04533 | 0.04533 | 0.0 | 0.78 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.02 Other | | 0.1267 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 49 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 : 1117984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117984 -13.489833 -13.489833 -12.764241 -5.4165384 3.2176089 -36.093793 -13.489833 0 1118000 -13.490559 -13.490559 3.6745697 -0.016560908 1.7245442 9.3157258 -13.490559 0 1118100 -13.490694 -13.490694 -0.077411617 0.086798011 -0.10547363 -0.21355923 -13.490694 0 1118200 -13.490697 -13.490697 0.013810509 0.029193702 -0.10049786 0.11273569 -13.490697 0 1118300 -13.490698 -13.490698 0.025419115 0.10395273 -0.11100584 0.083310448 -13.490698 0 1118400 -13.490698 -13.490698 0.0065977073 0.014168469 0.0070200608 -0.001395408 -13.490698 0 1118500 -13.490698 -13.490698 4.5975875e-05 8.6392238e-05 -1.5059838e-05 6.6595226e-05 -13.490698 0 1118600 -13.490698 -13.490698 6.5088638e-05 -1.8136619e-05 -7.3233826e-05 0.00028663636 -13.490698 0 1118690 -13.490698 -13.490698 -1.5402059e-09 6.5454067e-08 4.1794022e-08 -1.1186871e-07 -13.490698 0 Loop time of 4.63756 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4898333675 -13.490697758 -13.490697758 Force two-norm initial, final = 0.121249 8.42263e-09 Force max component initial, final = 0.117023 1.59182e-09 Final line search alpha, max atom move = 0.5 7.95911e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4524 | 4.4524 | 4.4524 | 0.0 | 96.01 Neigh | 0.047932 | 0.047932 | 0.047932 | 0.0 | 1.03 Comm | 0.036633 | 0.036633 | 0.036633 | 0.0 | 0.79 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.02 Other | | 0.09967 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 1118690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118690 -13.496729 -13.496729 -9.4598347 -7.4432185 5.1834378 -26.119723 -13.496729 0 1118700 -13.497023 -13.497023 2.1187946 6.6601968 3.4813969 -3.7852099 -13.497023 0 1118800 -13.497167 -13.497167 -0.22751859 -0.32088356 -0.79880432 0.43713212 -13.497167 0 1118900 -13.497169 -13.497169 0.10996424 0.32882938 0.048840108 -0.047776758 -13.497169 0 1119000 -13.49717 -13.49717 -0.2364963 -0.077713928 -0.27208511 -0.35968987 -13.49717 0 1119100 -13.497171 -13.497171 -0.040105506 -0.15937276 0.0086143496 0.030441889 -13.497171 0 1119200 -13.497171 -13.497171 -0.00095267924 0.0049123653 -0.0052985902 -0.0024718129 -13.497171 0 1119300 -13.497171 -13.497171 -6.0845129e-05 -0.00038251312 -5.6028771e-05 0.00025600651 -13.497171 0 1119396 -13.497171 -13.497171 -8.6020817e-08 4.0039652e-07 -2.488077e-07 -4.0965126e-07 -13.497171 0 Loop time of 4.53612 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4967289495 -13.4971709286 -13.4971709286 Force two-norm initial, final = 0.0913292 9.28475e-08 Force max component initial, final = 0.0846464 2.0369e-08 Final line search alpha, max atom move = 0.5 1.01845e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3743 | 4.3743 | 4.3743 | 0.0 | 96.43 Neigh | 0.026646 | 0.026646 | 0.026646 | 0.0 | 0.59 Comm | 0.035244 | 0.035244 | 0.035244 | 0.0 | 0.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.02 Other | | 0.09907 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48307 ave 48307 max 48307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48307 Ave neighs/atom = 416.44 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119396 -13.50005 -13.50005 -4.4652311 -8.9962202 7.5622332 -11.961706 -13.50005 0 1119400 -13.500079 -13.500079 1.4139542 -0.75112804 14.067126 -9.074135 -13.500079 0 1119500 -13.500142 -13.500142 -0.11693737 0.14447433 -0.14863526 -0.34665119 -13.500142 0 1119600 -13.500146 -13.500146 0.0080682252 -0.016120739 -0.26012416 0.30044958 -13.500146 0 1119700 -13.500146 -13.500146 0.013184058 -0.0033551531 0.044663391 -0.0017560658 -13.500146 0 1119800 -13.500146 -13.500146 0.0042552048 0.0098638187 0.0098259979 -0.0069242024 -13.500146 0 1119900 -13.500146 -13.500146 0.0014680094 0.0007669438 0.0008218809 0.0028152034 -13.500146 0 1120000 -13.500146 -13.500146 -0.00050637387 -0.0010375949 -0.00083073617 0.00034920943 -13.500146 0 1120100 -13.500146 -13.500146 -2.4602608e-06 0.00018139645 -0.00014620415 -4.2573077e-05 -13.500146 0 1120120 -13.500146 -13.500146 -6.5865217e-06 2.1452729e-05 3.4508545e-05 -7.5720839e-05 -13.500146 0 Loop time of 4.64086 on 1 procs for 724 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.500049783 -13.5001456663 -13.5001456663 Force two-norm initial, final = 0.0549539 3.74162e-07 Force max component initial, final = 0.038752 2.4532e-07 Final line search alpha, max atom move = 0.5 1.2266e-07 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4811 | 4.4811 | 4.4811 | 0.0 | 96.56 Neigh | 0.021947 | 0.021947 | 0.021947 | 0.0 | 0.47 Comm | 0.03569 | 0.03569 | 0.03569 | 0.0 | 0.77 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.02 Other | | 0.1012 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120120 -13.49958 -13.49958 0.6226074 -9.6398583 9.1025074 2.4051731 -13.49958 0 1120200 -13.49959 -13.49959 0.045506337 0.011743206 0.060175227 0.06460058 -13.49959 0 1120300 -13.49959 -13.49959 -0.00065032473 0.0041162557 0.0027668671 -0.008834097 -13.49959 0 1120400 -13.49959 -13.49959 -0.000154239 -0.00016134207 -0.00017688559 -0.00012448934 -13.49959 0 1120475 -13.49959 -13.49959 -1.6356347e-08 8.2071852e-08 3.2862712e-07 -4.5976801e-07 -13.49959 0 Loop time of 2.35696 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4995795364 -13.4995900415 -13.4995900415 Force two-norm initial, final = 0.0436833 6.21606e-08 Force max component initial, final = 0.0312255 1.41322e-08 Final line search alpha, max atom move = 0.5 7.06609e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2879 | 2.2879 | 2.2879 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 0.73 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.02 Other | | 0.05136 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120475 -13.496207 -13.496207 5.13193 -8.9898834 9.892625 14.493048 -13.496207 0 1120500 -13.49632 -13.49632 -0.23085416 -0.83207467 -0.39697817 0.53649035 -13.49632 0 1120600 -13.496335 -13.496335 0.0014714429 0.0059829552 -0.0073131072 0.0057444805 -13.496335 0 1120700 -13.496335 -13.496335 0.0023176213 0.00067932906 0.00035163302 0.0059219018 -13.496335 0 1120800 -13.496335 -13.496335 0.0087437119 0.0068538876 0.0069196413 0.012457607 -13.496335 0 1120900 -13.496335 -13.496335 0.0011072145 0.00076825209 0.001184112 0.0013692794 -13.496335 0 1121000 -13.496335 -13.496335 -0.00057124901 -0.00057600567 -0.0004046228 -0.00073311857 -13.496335 0 1121100 -13.496335 -13.496335 -6.1582113e-06 -3.5981614e-06 -2.888472e-05 1.4008247e-05 -13.496335 0 1121181 -13.496335 -13.496335 -1.1345085e-08 -1.6379181e-08 4.0096595e-09 -2.1665734e-08 -13.496335 0 Loop time of 4.54912 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4962071211 -13.4963348287 -13.4963348287 Force two-norm initial, final = 0.0646381 7.95081e-09 Force max component initial, final = 0.046947 1.77687e-09 Final line search alpha, max atom move = 0.5 8.88434e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4009 | 4.4009 | 4.4009 | 0.0 | 96.74 Neigh | 0.013161 | 0.013161 | 0.013161 | 0.0 | 0.29 Comm | 0.034556 | 0.034556 | 0.034556 | 0.0 | 0.76 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.02 Other | | 0.09963 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1121181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121181 -13.491305 -13.491305 7.5997971 -8.1119982 9.6919451 21.219445 -13.491305 0 1121200 -13.49153 -13.49153 -0.4300853 -0.73595012 0.74778476 -1.3020905 -13.49153 0 1121300 -13.491564 -13.491564 -0.17953291 0.24625691 -0.24782189 -0.53703376 -13.491564 0 1121400 -13.491567 -13.491567 0.0084886169 -0.102171 0.10862969 0.019007161 -13.491567 0 1121500 -13.491568 -13.491568 0.045368021 0.093163749 0.30214689 -0.25920658 -13.491568 0 1121600 -13.491569 -13.491569 0.0029331164 0.015274795 0.017013064 -0.023488509 -13.491569 0 1121700 -13.491569 -13.491569 0.0098251466 0.00051291159 0.015306632 0.013655897 -13.491569 0 1121800 -13.491569 -13.491569 -0.00052035552 -0.0020470957 -0.00058248585 0.0010685151 -13.491569 0 1121900 -13.491569 -13.491569 -7.841438e-06 -0.00014468363 -0.00017427424 0.00029543356 -13.491569 0 1122000 -13.491569 -13.491569 -1.3354143e-06 8.8080779e-06 1.160175e-06 -1.3974496e-05 -13.491569 0 1122100 -13.491569 -13.491569 7.0963301e-06 1.1363802e-05 7.2104121e-06 2.7147761e-06 -13.491569 0 1122200 -13.491569 -13.491569 6.5374366e-08 -4.7520613e-07 2.2410073e-07 4.472285e-07 -13.491569 0 1122251 -13.491569 -13.491569 -3.3500619e-09 -1.7109083e-08 -1.8818024e-08 2.5876922e-08 -13.491569 0 Loop time of 6.89732 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.491305135 -13.4915693817 -13.4915693817 Force two-norm initial, final = 0.0813622 2.5642e-10 Force max component initial, final = 0.0687463 8.38304e-11 Final line search alpha, max atom move = 0.5 4.19152e-11 Iterations, force evaluations = 1070 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6799 | 6.6799 | 6.6799 | 0.0 | 96.85 Neigh | 0.01246 | 0.01246 | 0.01246 | 0.0 | 0.18 Comm | 0.051938 | 0.051938 | 0.051938 | 0.0 | 0.75 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.02 Other | | 0.1515 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1122251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122251 -13.486033 -13.486033 8.4329263 -6.9979208 8.7478027 23.548897 -13.486033 0 1122300 -13.486336 -13.486336 -1.7458029 -3.8340302 -3.1999986 1.7966201 -13.486336 0 1122400 -13.486347 -13.486347 -0.006619973 -0.0010877441 -0.0053124376 -0.013459737 -13.486347 0 1122500 -13.486347 -13.486347 -0.04591496 -0.034206368 -0.058529 -0.045009512 -13.486347 0 1122600 -13.486347 -13.486347 -0.0070464431 -0.012842656 -0.0078483163 -0.00044835674 -13.486347 0 1122700 -13.486347 -13.486347 -0.00013346879 -0.0007597097 0.00018052149 0.00017878185 -13.486347 0 1122800 -13.486347 -13.486347 -1.1931842e-06 -1.0197841e-06 -9.775024e-07 -1.5822663e-06 -13.486347 0 1122850 -13.486347 -13.486347 6.1090053e-08 -1.6079775e-10 2.1876997e-07 -3.5339008e-08 -13.486347 0 Loop time of 3.92686 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4860330526 -13.4863469219 -13.4863469219 Force two-norm initial, final = 0.0860515 9.65491e-10 Force max component initial, final = 0.0763113 7.09049e-10 Final line search alpha, max atom move = 0.5 3.54524e-10 Iterations, force evaluations = 599 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.792 | 3.792 | 3.792 | 0.0 | 96.57 Neigh | 0.019678 | 0.019678 | 0.019678 | 0.0 | 0.50 Comm | 0.029812 | 0.029812 | 0.029812 | 0.0 | 0.76 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.02 Other | | 0.08463 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 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 : 1122850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122850 -13.481114 -13.481114 8.2249808 -5.6449966 7.5528607 22.767078 -13.481114 0 1122900 -13.481386 -13.481386 1.9467788 3.5168102 2.9325966 -0.6090702 -13.481386 0 1123000 -13.481398 -13.481398 -0.048160877 -0.18220989 -0.054527172 0.092254429 -13.481398 0 1123100 -13.481399 -13.481399 0.082824638 -0.020917357 0.12595298 0.14343829 -13.481399 0 1123200 -13.481399 -13.481399 -0.049093105 -0.026191697 -0.055785049 -0.065302569 -13.481399 0 1123300 -13.481399 -13.481399 -0.0024370845 -0.014010704 0.0052705625 0.0014288876 -13.481399 0 1123400 -13.481399 -13.481399 -0.00084108114 0.0086187272 -0.015964931 0.0048229599 -13.481399 0 1123500 -13.481399 -13.481399 -0.0017157741 0.00074335736 -0.0025225141 -0.0033681655 -13.481399 0 1123600 -13.481399 -13.481399 -0.00087503146 0.0010528128 -6.8686428e-05 -0.0036092208 -13.481399 0 1123700 -13.481399 -13.481399 2.0300059e-05 1.3751425e-05 1.6838797e-05 3.0309955e-05 -13.481399 0 1123800 -13.481399 -13.481399 -5.3726219e-09 -2.0544931e-08 -1.6477846e-08 2.090491e-08 -13.481399 0 Loop time of 6.23546 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4811142987 -13.4813989373 -13.4813989373 Force two-norm initial, final = 0.0813467 1.55832e-10 Force max component initial, final = 0.0737969 6.77579e-11 Final line search alpha, max atom move = 1 6.77579e-11 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0373 | 6.0373 | 6.0373 | 0.0 | 96.82 Neigh | 0.015661 | 0.015661 | 0.015661 | 0.0 | 0.25 Comm | 0.046139 | 0.046139 | 0.046139 | 0.0 | 0.74 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.02 Other | | 0.1352 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 1123800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123800 -13.476973 -13.476973 7.0798207 -4.2229615 6.0134615 19.448962 -13.476973 0 1123900 -13.477177 -13.477177 -0.18241616 0.33549919 -0.36517022 -0.51757745 -13.477177 0 1124000 -13.477179 -13.477179 0.19682326 0.28012881 -0.010439062 0.32078002 -13.477179 0 1124100 -13.47718 -13.47718 -0.016008896 0.065929242 -0.056259007 -0.057696923 -13.47718 0 1124200 -13.477181 -13.477181 -0.0027306721 -0.014159754 0.03828494 -0.032317202 -13.477181 0 1124300 -13.477181 -13.477181 0.00052570831 0.0006294343 -0.000434413 0.0013821036 -13.477181 0 1124347 -13.477181 -13.477181 -5.5582515e-06 -0.0004403203 6.5708896e-05 0.00035793665 -13.477181 0 Loop time of 3.50221 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4769732529 -13.4771812141 -13.4771812141 Force two-norm initial, final = 0.068668 2.17017e-06 Force max component initial, final = 0.0630579 1.42805e-06 Final line search alpha, max atom move = 1 1.42805e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3842 | 3.3842 | 3.3842 | 0.0 | 96.63 Neigh | 0.014769 | 0.014769 | 0.014769 | 0.0 | 0.42 Comm | 0.026697 | 0.026697 | 0.026697 | 0.0 | 0.76 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.02 Other | | 0.07586 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124347 -13.473813 -13.473813 5.327698 -3.2099072 4.308248 14.884753 -13.473813 0 1124400 -13.473932 -13.473932 -1.6344157 -1.5817537 -2.1396837 -1.1818096 -13.473932 0 1124500 -13.473936 -13.473936 -0.028858351 -0.093404578 0.031504973 -0.024675449 -13.473936 0 1124600 -13.473936 -13.473936 -0.014103277 -0.015691892 0.013413505 -0.040031445 -13.473936 0 1124700 -13.473936 -13.473936 -0.00054660406 0.14829894 -0.026476936 -0.12346181 -13.473936 0 1124800 -13.473936 -13.473936 -0.0045097376 -0.002478095 -0.0070130988 -0.0040380189 -13.473936 0 1124900 -13.473936 -13.473936 -0.0011456634 0.0062306902 0.0014455437 -0.011113224 -13.473936 0 1125000 -13.473936 -13.473936 0.0038314222 0.0028210871 0.0033468099 0.0053263696 -13.473936 0 1125100 -13.473936 -13.473936 0.00054027107 7.6786626e-05 -0.00063915355 0.0021831801 -13.473936 0 1125200 -13.473936 -13.473936 -4.8597331e-05 -0.0001060632 -7.2412958e-05 3.2684162e-05 -13.473936 0 1125300 -13.473936 -13.473936 -1.4998802e-05 -1.4446769e-05 -1.0150081e-05 -2.0399556e-05 -13.473936 0 1125400 -13.473936 -13.473936 1.4533914e-07 1.6378064e-07 -2.8241439e-07 5.5465118e-07 -13.473936 0 1125431 -13.473936 -13.473936 5.1456391e-09 -5.3348675e-07 -5.4822651e-07 1.0971502e-06 -13.473936 0 Loop time of 6.93075 on 1 procs for 1084 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4738128256 -13.4739357204 -13.4739357204 Force two-norm initial, final = 0.0522827 5.01058e-09 Force max component initial, final = 0.0482708 3.55794e-09 Final line search alpha, max atom move = 0.5 1.77897e-09 Iterations, force evaluations = 1084 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7155 | 6.7155 | 6.7155 | 0.0 | 96.89 Neigh | 0.0088859 | 0.0088859 | 0.0088859 | 0.0 | 0.13 Comm | 0.052235 | 0.052235 | 0.052235 | 0.0 | 0.75 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.02 Other | | 0.1527 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1125431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125431 -13.471737 -13.471737 3.646098 -1.9493824 2.8966141 9.9910624 -13.471737 0 1125500 -13.47179 -13.47179 -0.20902492 0.0020945596 -0.42830424 -0.20086509 -13.47179 0 1125600 -13.471791 -13.471791 -0.025836638 -0.044547205 -0.0040647141 -0.028897997 -13.471791 0 1125700 -13.471791 -13.471791 -0.0035590338 -0.009401842 -0.0094691397 0.0081938803 -13.471791 0 1125800 -13.471791 -13.471791 -0.00031895569 0.0010616675 -0.0070838881 0.0050653535 -13.471791 0 1125900 -13.471791 -13.471791 -0.0093241024 -0.003998619 -0.0089174041 -0.015056284 -13.471791 0 1126000 -13.471791 -13.471791 5.3432336e-05 0.0013350996 0.0010122389 -0.0021870415 -13.471791 0 1126100 -13.471791 -13.471791 -2.6009561e-05 -0.00011803486 -0.0002696728 0.00030967898 -13.471791 0 1126170 -13.471791 -13.471791 1.271666e-07 -2.1097883e-06 -3.4098915e-06 5.9011796e-06 -13.471791 0 Loop time of 4.84066 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4717368596 -13.4717914858 -13.4717914858 Force two-norm initial, final = 0.0349513 5.2174e-08 Force max component initial, final = 0.0324064 1.91405e-08 Final line search alpha, max atom move = 0.5 9.57027e-09 Iterations, force evaluations = 739 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6871 | 4.6871 | 4.6871 | 0.0 | 96.83 Neigh | 0.0093861 | 0.0093861 | 0.0093861 | 0.0 | 0.19 Comm | 0.036353 | 0.036353 | 0.036353 | 0.0 | 0.75 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.02 Other | | 0.1069 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1126170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126170 -13.4708 -13.4708 1.495826 -1.139797 1.1970277 4.4302472 -13.4708 0 1126200 -13.470811 -13.470811 0.012934085 0.0021696145 0.0616421 -0.02500946 -13.470811 0 1126300 -13.470811 -13.470811 -0.033265412 -0.033386566 -0.042081541 -0.024328131 -13.470811 0 1126400 -13.470811 -13.470811 -0.005961067 -0.011207707 -0.0069275809 0.0002520869 -13.470811 0 1126500 -13.470811 -13.470811 -0.01160387 -0.019611462 -0.022305928 0.0071057787 -13.470811 0 1126600 -13.470811 -13.470811 4.3489277e-05 0.000962617 0.0016922202 -0.0025243694 -13.470811 0 1126700 -13.470811 -13.470811 -0.00011850012 6.8221337e-05 1.5883206e-05 -0.0004396049 -13.470811 0 1126800 -13.470811 -13.470811 -1.6327491e-06 1.543085e-06 8.9599374e-07 -7.337326e-06 -13.470811 0 1126900 -13.470811 -13.470811 1.0790985e-06 6.3117174e-08 2.6333374e-06 5.4084112e-07 -13.470811 0 1127000 -13.470811 -13.470811 8.4177286e-07 -4.0610103e-07 2.5084119e-06 4.2300767e-07 -13.470811 0 1127100 -13.470811 -13.470811 6.9468873e-09 1.1745143e-08 6.717846e-09 2.3776726e-09 -13.470811 0 1127200 -13.470811 -13.470811 3.351895e-09 5.9147848e-09 3.3265465e-09 8.1435364e-10 -13.470811 0 1127213 -13.470811 -13.470811 -3.9542615e-10 -1.5031269e-10 -4.6863373e-10 -5.6733202e-10 -13.470811 0 Loop time of 6.73182 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4707997283 -13.4708110372 -13.4708110372 Force two-norm initial, final = 0.015627 3.1527e-12 Force max component initial, final = 0.0143715 1.84038e-12 Final line search alpha, max atom move = 1 1.84038e-12 Iterations, force evaluations = 1043 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5245 | 6.5245 | 6.5245 | 0.0 | 96.92 Neigh | 0.0061598 | 0.0061598 | 0.0061598 | 0.0 | 0.09 Comm | 0.050908 | 0.050908 | 0.050908 | 0.0 | 0.76 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.02 Other | | 0.1488 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 1127213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127213 -13.471012 -13.471012 -0.29947674 0.17032141 -0.22633811 -0.84241351 -13.471012 0 1127300 -13.471012 -13.471012 0.02426031 0.034798295 0.027575941 0.010406693 -13.471012 0 1127400 -13.471012 -13.471012 0.0061319233 0.002861445 0.0056554324 0.0098788924 -13.471012 0 1127500 -13.471012 -13.471012 -6.3823029e-05 -0.0018164585 0.0011986956 0.00042629375 -13.471012 0 1127600 -13.471012 -13.471012 0.00019211946 0.00052515843 0.00032847578 -0.00027727583 -13.471012 0 1127700 -13.471012 -13.471012 -4.4014093e-06 2.1644626e-06 -1.0006715e-05 -5.3619751e-06 -13.471012 0 1127800 -13.471012 -13.471012 1.7003699e-07 1.5206311e-07 8.4715524e-08 2.7333234e-07 -13.471012 0 1127900 -13.471012 -13.471012 2.8207561e-10 3.3916398e-10 1.4871783e-10 3.5834501e-10 -13.471012 0 1128000 -13.471012 -13.471012 1.2201315e-09 9.7806109e-10 1.5482515e-09 1.1340819e-09 -13.471012 0 1128054 -13.471012 -13.471012 1.8741273e-10 1.2475323e-09 -1.1134839e-09 4.2818977e-10 -13.471012 0 Loop time of 5.40264 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 = -13.4710115854 -13.4710119758 -13.4710119758 Force two-norm initial, final = 0.0029336 5.78393e-12 Force max component initial, final = 0.00273289 4.04708e-12 Final line search alpha, max atom move = 1 4.04708e-12 Iterations, force evaluations = 841 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2432 | 5.2432 | 5.2432 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039917 | 0.039917 | 0.039917 | 0.0 | 0.74 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.02 Other | | 0.1184 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128054 -13.472368 -13.472368 -2.005432 1.5806843 -1.6397548 -5.9572255 -13.472368 0 1128100 -13.472388 -13.472388 0.28172886 0.55331948 0.30988379 -0.018016707 -13.472388 0 1128200 -13.472389 -13.472389 -0.26233796 -0.35019745 -0.20927917 -0.22753726 -13.472389 0 1128300 -13.472389 -13.472389 0.04759159 0.063868722 -0.0024333699 0.081339418 -13.472389 0 1128400 -13.472389 -13.472389 0.056098428 0.050301416 0.066330237 0.05166363 -13.472389 0 1128500 -13.472389 -13.472389 0.0035266032 0.0059237182 -0.0032447763 0.0079008676 -13.472389 0 1128600 -13.472389 -13.472389 0.0049894227 -0.002156811 0.004996403 0.012128676 -13.472389 0 1128700 -13.472389 -13.472389 -0.0053930211 -0.0055245436 -0.0090064629 -0.0016480567 -13.472389 0 1128800 -13.472389 -13.472389 -0.00093771844 -0.0012694904 -0.0013848906 -0.00015877432 -13.472389 0 1128900 -13.472389 -13.472389 0.00075243095 -0.00089694822 -0.0011221747 0.0042764158 -13.472389 0 1129000 -13.472389 -13.472389 0.0018242357 0.001111693 0.0015533323 0.0028076817 -13.472389 0 1129100 -13.472389 -13.472389 0.00019543036 0.00037777776 0.00043872124 -0.00023020793 -13.472389 0 1129165 -13.472389 -13.472389 -7.8095047e-05 -0.00011431637 -5.4635392e-05 -6.5333382e-05 -13.472389 0 Loop time of 7.20799 on 1 procs for 1111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4723683456 -13.472389147 -13.472389147 Force two-norm initial, final = 0.0210658 5.73994e-07 Force max component initial, final = 0.0193257 3.70815e-07 Final line search alpha, max atom move = 1 3.70815e-07 Iterations, force evaluations = 1111 2219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9858 | 6.9858 | 6.9858 | 0.0 | 96.92 Neigh | 0.0082612 | 0.0082612 | 0.0082612 | 0.0 | 0.11 Comm | 0.053878 | 0.053878 | 0.053878 | 0.0 | 0.75 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.01 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.02 Other | | 0.1585 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129165 -13.474852 -13.474852 -4.1039023 2.0054726 -3.1812401 -11.135939 -13.474852 0 1129200 -13.474917 -13.474917 -0.26389619 -0.19343279 -0.35756865 -0.24068713 -13.474917 0 1129300 -13.474923 -13.474923 0.053684334 0.014172088 0.12103376 0.025847153 -13.474923 0 1129400 -13.474923 -13.474923 0.072739507 0.17465305 0.016554832 0.027010639 -13.474923 0 1129500 -13.474923 -13.474923 0.041810328 0.093905211 0.012276115 0.019249659 -13.474923 0 1129600 -13.474923 -13.474923 -0.0065747446 -0.0040907934 -0.010135204 -0.0054982364 -13.474923 0 1129700 -13.474923 -13.474923 -0.0012748228 0.0008437887 -0.005309283 0.00064102598 -13.474923 0 1129800 -13.474923 -13.474923 0.0010675503 -0.00011523049 0.00050635542 0.0028115258 -13.474923 0 1129900 -13.474923 -13.474923 0.0009909923 0.0028944388 0.0010946797 -0.0010161416 -13.474923 0 1130000 -13.474923 -13.474923 5.626511e-07 3.5608942e-06 1.0574232e-06 -2.9303641e-06 -13.474923 0 1130098 -13.474923 -13.474923 2.0101414e-09 -6.9176689e-08 -4.1687414e-08 1.1689453e-07 -13.474923 0 Loop time of 6.09048 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4748517468 -13.4749233174 -13.4749233174 Force two-norm initial, final = 0.0388099 8.24885e-10 Force max component initial, final = 0.0361232 3.79192e-10 Final line search alpha, max atom move = 1 3.79192e-10 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9027 | 5.9027 | 5.9027 | 0.0 | 96.92 Neigh | 0.0094869 | 0.0094869 | 0.0094869 | 0.0 | 0.16 Comm | 0.044881 | 0.044881 | 0.044881 | 0.0 | 0.74 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.02 Other | | 0.1322 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 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 : 1130098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130098 -13.478387 -13.478387 -5.4608048 3.2985892 -4.4171084 -15.263895 -13.478387 0 1130100 -13.478395 -13.478395 -1.5160309 -2.1137598 -1.978429 -0.45590383 -13.478395 0 1130200 -13.478528 -13.478528 -0.01206373 -0.22578951 0.052132486 0.13746583 -13.478528 0 1130300 -13.478528 -13.478528 -0.022112269 -0.080053811 0.068977576 -0.055260573 -13.478528 0 1130400 -13.478528 -13.478528 -1.4023758e-05 -0.0051290317 0.010731244 -0.0056442834 -13.478528 0 1130500 -13.478528 -13.478528 -0.023034878 -0.017325143 -0.015000019 -0.036779473 -13.478528 0 1130600 -13.478528 -13.478528 0.0023876898 0.0011105432 0.0052553762 0.00079715008 -13.478528 0 1130700 -13.478528 -13.478528 -4.2106762e-06 -0.00013286975 -3.6289566e-05 0.00015652729 -13.478528 0 1130800 -13.478528 -13.478528 -2.4034331e-05 -1.29347e-05 -3.7952771e-05 -2.1215523e-05 -13.478528 0 1130804 -13.478528 -13.478528 -3.6592443e-08 -2.9089139e-08 -6.7528213e-08 -1.3159977e-08 -13.478528 0 Loop time of 4.5919 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4783872668 -13.4785283806 -13.4785283806 Force two-norm initial, final = 0.053611 3.07047e-08 Force max component initial, final = 0.0495065 7.85928e-09 Final line search alpha, max atom move = 0.5 3.92964e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4393 | 4.4393 | 4.4393 | 0.0 | 96.68 Neigh | 0.01767 | 0.01767 | 0.01767 | 0.0 | 0.38 Comm | 0.034346 | 0.034346 | 0.034346 | 0.0 | 0.75 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.02 Other | | 0.09961 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 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 : 1130804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130804 -13.482823 -13.482823 -6.7343054 4.3667214 -5.7627835 -18.806854 -13.482823 0 1130900 -13.483038 -13.483038 -0.11661885 0.36873169 -0.3637521 -0.35483615 -13.483038 0 1131000 -13.483041 -13.483041 -0.019189532 0.22039683 -0.13652509 -0.14144034 -13.483041 0 1131100 -13.483042 -13.483042 0.029934606 1.5374358e-05 0.13790907 -0.048120623 -13.483042 0 1131200 -13.483042 -13.483042 0.0042285701 0.0012996532 0.0090368006 0.0023492565 -13.483042 0 1131300 -13.483042 -13.483042 0.0040021967 0.018663592 -0.0050388219 -0.0016181798 -13.483042 0 1131400 -13.483042 -13.483042 0.002426452 0.0021806423 0.0043262471 0.00077246668 -13.483042 0 1131500 -13.483042 -13.483042 0.00060362094 0.00016182134 -0.00032301806 0.0019720595 -13.483042 0 1131600 -13.483042 -13.483042 -4.0400591e-05 -4.3664346e-05 -5.6046872e-05 -2.1490554e-05 -13.483042 0 1131664 -13.483042 -13.483042 0.00017822845 0.0003346598 0.00019507564 4.9499149e-06 -13.483042 0 Loop time of 5.58827 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4828234775 -13.4830424314 -13.4830424314 Force two-norm initial, final = 0.066544 1.2604e-06 Force max component initial, final = 0.0609859 1.08487e-06 Final line search alpha, max atom move = 1 1.08487e-06 Iterations, force evaluations = 860 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4067 | 5.4067 | 5.4067 | 0.0 | 96.75 Neigh | 0.017082 | 0.017082 | 0.017082 | 0.0 | 0.31 Comm | 0.041944 | 0.041944 | 0.041944 | 0.0 | 0.75 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.02 Other | | 0.1215 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1131664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131664 -13.487888 -13.487888 -7.638834 5.361885 -7.1046248 -21.173762 -13.487888 0 1131700 -13.488136 -13.488136 -1.0427885 -3.5667798 -1.4822342 1.9206485 -13.488136 0 1131800 -13.488156 -13.488156 -0.42604502 -0.35578838 0.47908533 -1.401432 -13.488156 0 1131900 -13.488164 -13.488164 0.29970016 0.12788735 0.5140207 0.25719242 -13.488164 0 1132000 -13.488166 -13.488166 -0.12120189 -0.11111887 -0.3627186 0.11023181 -13.488166 0 1132100 -13.488169 -13.488169 -0.012701664 -0.017781874 -0.014989153 -0.0053339657 -13.488169 0 1132200 -13.488169 -13.488169 -0.031800412 -0.00142636 -0.031822456 -0.06215242 -13.488169 0 1132300 -13.488169 -13.488169 -0.016016411 -0.024580655 -0.0075589586 -0.015909618 -13.488169 0 1132400 -13.488169 -13.488169 0.0033478841 0.0028139331 0.0025526626 0.0046770566 -13.488169 0 1132500 -13.488169 -13.488169 0.0037016065 0.0035155978 -0.00059923018 0.0081884517 -13.488169 0 1132600 -13.488169 -13.488169 0.00068763791 -0.0020041767 0.00022043555 0.0038466549 -13.488169 0 1132700 -13.488169 -13.488169 -0.00015634316 -0.0010945028 -0.00062437922 0.0012498525 -13.488169 0 1132800 -13.488169 -13.488169 1.3790621e-05 8.2988968e-05 -6.8494608e-05 2.6877501e-05 -13.488169 0 1132900 -13.488169 -13.488169 6.1666199e-06 -1.4045908e-05 4.5775906e-05 -1.3230138e-05 -13.488169 0 1133000 -13.488169 -13.488169 -8.0090442e-06 -5.8327066e-06 -1.3567641e-05 -4.626785e-06 -13.488169 0 1133089 -13.488169 -13.488169 -1.5641637e-07 -3.7766838e-09 1.7689284e-07 -6.4236527e-07 -13.488169 0 Loop time of 9.2909 on 1 procs for 1425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4878881198 -13.4881689624 -13.4881689624 Force two-norm initial, final = 0.0758081 2.42514e-09 Force max component initial, final = 0.0686449 2.08264e-09 Final line search alpha, max atom move = 1 2.08264e-09 Iterations, force evaluations = 1425 2847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9969 | 8.9969 | 8.9969 | 0.0 | 96.84 Neigh | 0.01686 | 0.01686 | 0.01686 | 0.0 | 0.18 Comm | 0.069622 | 0.069622 | 0.069622 | 0.0 | 0.75 Output | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.01 Modify | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 0.02 Other | | 0.2055 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1133089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133089 -13.493089 -13.493089 -7.4629548 6.565206 -8.1528235 -20.801247 -13.493089 0 1133100 -13.493313 -13.493313 -4.7243795 -7.0758362 -13.031938 5.9346356 -13.493313 0 1133200 -13.493371 -13.493371 -0.28541534 0.20303788 -0.44333068 -0.61595321 -13.493371 0 1133300 -13.493374 -13.493374 0.023600677 0.10285478 0.10542876 -0.13748151 -13.493374 0 1133400 -13.493376 -13.493376 0.19007449 -0.087957952 0.15653274 0.50164869 -13.493376 0 1133500 -13.493378 -13.493378 -0.0099358771 -0.10859088 -0.0168413 0.095624552 -13.493378 0 1133600 -13.493378 -13.493378 0.00088254754 0.0044173663 0.0039453198 -0.0057150434 -13.493378 0 1133700 -13.493378 -13.493378 3.2419251e-05 -0.00078813928 1.3370694e-06 0.00088405996 -13.493378 0 1133795 -13.493378 -13.493378 -2.2962407e-06 -2.0545777e-06 -3.0946525e-06 -1.7394918e-06 -13.493378 0 Loop time of 4.64143 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4930889778 -13.4933775518 -13.4933775518 Force two-norm initial, final = 0.076833 3.08449e-07 Force max component initial, final = 0.0674194 6.61664e-08 Final line search alpha, max atom move = 0.5 3.30832e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4688 | 4.4688 | 4.4688 | 0.0 | 96.28 Neigh | 0.033367 | 0.033367 | 0.033367 | 0.0 | 0.72 Comm | 0.036641 | 0.036641 | 0.036641 | 0.0 | 0.79 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.02 Other | | 0.1016 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 Neighbor list builds = 36 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 : 1133795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133795 -13.497616 -13.497616 -6.2585861 7.8646672 -8.9206523 -17.719773 -13.497616 0 1133800 -13.49774 -13.49774 4.0561455 18.425718 -4.5693634 -1.6879178 -13.49774 0 1133900 -13.497825 -13.497825 0.18953259 0.46115968 0.18641075 -0.078972648 -13.497825 0 1134000 -13.497827 -13.497827 0.10332417 -0.15415806 0.051693622 0.41243696 -13.497827 0 1134100 -13.497827 -13.497827 0.046588878 0.037368017 -0.087734489 0.19013311 -13.497827 0 1134200 -13.497828 -13.497828 -0.018568556 -0.026255346 -0.015645804 -0.013804518 -13.497828 0 1134300 -13.497828 -13.497828 0.0055659752 0.0043890159 0.0071052892 0.0052036204 -13.497828 0 1134400 -13.497828 -13.497828 -8.5189616e-06 4.0896405e-05 0.00018969697 -0.00025615026 -13.497828 0 1134500 -13.497828 -13.497828 -8.2255943e-08 -2.298852e-07 -4.7112978e-08 3.0230352e-08 -13.497828 0 1134501 -13.497828 -13.497828 -8.2255943e-08 -2.298852e-07 -4.7112978e-08 3.0230352e-08 -13.497828 0 Loop time of 4.59801 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4976156236 -13.4978276028 -13.4978276028 Force two-norm initial, final = 0.070249 4.70503e-08 Force max component initial, final = 0.0574169 1.24684e-08 Final line search alpha, max atom move = 0.5 6.23418e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4488 | 4.4488 | 4.4488 | 0.0 | 96.76 Neigh | 0.012812 | 0.012812 | 0.012812 | 0.0 | 0.28 Comm | 0.034667 | 0.034667 | 0.034667 | 0.0 | 0.75 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.02 Other | | 0.1008 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 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 : 1134501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134501 -13.500307 -13.500307 -3.8655899 8.6327525 -9.2835421 -10.94598 -13.500307 0 1134600 -13.500386 -13.500386 -0.13771624 0.011634679 -0.37231994 -0.052463444 -13.500386 0 1134700 -13.500386 -13.500386 -0.037080593 0.075773407 -0.19135853 0.0043433438 -13.500386 0 1134800 -13.500386 -13.500386 -0.01694914 0.013978092 -0.044539281 -0.02028623 -13.500386 0 1134900 -13.500386 -13.500386 -0.0087049739 -0.035945594 0.062076083 -0.052245411 -13.500386 0 1135000 -13.500386 -13.500386 -0.0010327265 -0.00035076828 0.00035777842 -0.0031051896 -13.500386 0 1135100 -13.500386 -13.500386 -0.003587977 0.0029961742 -0.0040135248 -0.0097465804 -13.500386 0 1135200 -13.500386 -13.500386 -0.00013749628 -3.2649561e-05 -0.00019094551 -0.00018889377 -13.500386 0 1135300 -13.500386 -13.500386 -4.9094248e-06 -4.4859679e-06 -1.3151437e-05 2.9091309e-06 -13.500386 0 1135400 -13.500386 -13.500386 3.8544236e-06 3.8156471e-06 3.7611634e-06 3.9864602e-06 -13.500386 0 1135500 -13.500386 -13.500386 -2.7535262e-07 -5.5520845e-07 -3.7404691e-07 1.031975e-07 -13.500386 0 1135600 -13.500386 -13.500386 1.6916764e-08 2.0847514e-08 -7.9856088e-08 1.0975887e-07 -13.500386 0 1135700 -13.500386 -13.500386 2.4795303e-09 -4.9551097e-09 -3.6653595e-08 4.9047296e-08 -13.500386 0 1135800 -13.500386 -13.500386 2.9756986e-11 -2.1648271e-11 -7.5612489e-11 1.8653172e-10 -13.500386 0 1135899 -13.500386 -13.500386 1.0710532e-10 1.2232927e-10 1.1835519e-10 8.0631508e-11 -13.500386 0 Loop time of 9.09257 on 1 procs for 1398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5003074746 -13.5003864309 -13.5003864309 Force two-norm initial, final = 0.0547534 6.28713e-13 Force max component initial, final = 0.0354606 3.96155e-13 Final line search alpha, max atom move = 1 3.96155e-13 Iterations, force evaluations = 1398 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8158 | 8.8158 | 8.8158 | 0.0 | 96.96 Neigh | 0.007159 | 0.007159 | 0.007159 | 0.0 | 0.08 Comm | 0.067667 | 0.067667 | 0.067667 | 0.0 | 0.74 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.02 Other | | 0.2001 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 1135899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135899 -13.499894 -13.499894 0.83273032 9.4125226 -8.7273106 1.812979 -13.499894 0 1135900 -13.4999 -13.4999 -1.0310413 -0.38783562 -1.4258288 -1.2794594 -13.4999 0 1136000 -13.499902 -13.499902 0.0020698995 0.013424077 -0.01515442 0.0079400409 -13.499902 0 1136100 -13.499902 -13.499902 0.00035626046 -0.00025902939 -0.0030090544 0.0043368652 -13.499902 0 1136200 -13.499902 -13.499902 2.8764703e-05 0.00014856824 -6.0080777e-05 -2.1933495e-06 -13.499902 0 1136258 -13.499902 -13.499902 -3.1192633e-08 1.2952188e-07 -4.2526227e-07 2.021625e-07 -13.499902 0 Loop time of 2.33837 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4998936003 -13.499901618 -13.499901618 Force two-norm initial, final = 0.0420097 7.16819e-08 Force max component initial, final = 0.030489 1.4715e-08 Final line search alpha, max atom move = 0.5 7.35748e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2693 | 2.2693 | 2.2693 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017171 | 0.017171 | 0.017171 | 0.0 | 0.73 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.02 Other | | 0.05143 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136258 -13.495577 -13.495577 6.5994063 9.2547026 -7.3511833 17.8947 -13.495577 0 1136300 -13.495756 -13.495756 -0.050891995 -0.078051728 -0.065574964 -0.0090492918 -13.495756 0 1136400 -13.495766 -13.495766 0.040865565 0.00012064637 -0.013769897 0.13624595 -13.495766 0 1136500 -13.495767 -13.495767 0.0200267 0.0096789455 0.043994639 0.0064065157 -13.495767 0 1136600 -13.495767 -13.495767 0.0084931175 0.017455761 0.013572937 -0.0055493454 -13.495767 0 1136700 -13.495767 -13.495767 -0.00058741229 -0.0008295695 -0.00047317374 -0.00045949362 -13.495767 0 1136800 -13.495767 -13.495767 3.7665433e-07 2.5733071e-07 2.5540019e-06 -1.6813696e-06 -13.495767 0 1136866 -13.495767 -13.495767 7.1748666e-10 1.3554486e-08 6.6563938e-08 -7.7965963e-08 -13.495767 0 Loop time of 3.95306 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4955771693 -13.4957667367 -13.4957667367 Force two-norm initial, final = 0.0705666 3.7597e-10 Force max component initial, final = 0.057966 2.5254e-10 Final line search alpha, max atom move = 1 2.5254e-10 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.815 | 3.815 | 3.815 | 0.0 | 96.51 Neigh | 0.019669 | 0.019669 | 0.019669 | 0.0 | 0.50 Comm | 0.0306 | 0.0306 | 0.0306 | 0.0 | 0.77 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.02 Other | | 0.08705 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 1136866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136866 -13.487693 -13.487693 12.429931 8.1701092 -5.3768977 34.49658 -13.487693 0 1136900 -13.488282 -13.488282 -0.7248777 -0.088555559 -1.1925279 -0.89354962 -13.488282 0 1137000 -13.488334 -13.488334 0.049078425 -0.094577515 0.031966781 0.20984601 -13.488334 0 1137100 -13.488335 -13.488335 0.0078241773 -0.0254103 0.0061877149 0.042695117 -13.488335 0 1137200 -13.488335 -13.488335 -0.00048600693 0.034582245 0.0427656 -0.078805865 -13.488335 0 1137300 -13.488335 -13.488335 -0.020431896 -0.041231266 -0.028804019 0.0087395965 -13.488335 0 1137400 -13.488335 -13.488335 -0.0046067321 0.0017703454 -0.0084723655 -0.0071181762 -13.488335 0 1137500 -13.488335 -13.488335 -0.00082203887 -0.0017404895 0.0014261623 -0.0021517895 -13.488335 0 1137572 -13.488335 -13.488335 -7.0427143e-08 -1.364747e-07 -9.7781969e-07 9.0301296e-07 -13.488335 0 Loop time of 4.55299 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4876929322 -13.4883352651 -13.4883352651 Force two-norm initial, final = 0.118532 1.79083e-07 Force max component initial, final = 0.111766 4.33575e-08 Final line search alpha, max atom move = 0.5 2.16788e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3949 | 4.3949 | 4.3949 | 0.0 | 96.53 Neigh | 0.023998 | 0.023998 | 0.023998 | 0.0 | 0.53 Comm | 0.034617 | 0.034617 | 0.034617 | 0.0 | 0.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.02 Other | | 0.09851 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1137572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137572 -13.477597 -13.477597 16.358603 5.973064 -3.4922528 46.594997 -13.477597 0 1137600 -13.478631 -13.478631 1.0650342 2.0855051 0.076076165 1.0335212 -13.478631 0 1137700 -13.478716 -13.478716 -0.11354822 -0.34358384 0.44250057 -0.43956137 -13.478716 0 1137800 -13.478718 -13.478718 0.0075540688 -0.013909711 0.075150127 -0.03857821 -13.478718 0 1137900 -13.478718 -13.478718 -0.00046286771 0.00042701711 -0.0018334413 1.7821093e-05 -13.478718 0 1137931 -13.478718 -13.478718 6.9627902e-05 3.3633827e-05 7.8231903e-05 9.7017976e-05 -13.478718 0 Loop time of 2.3709 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4775970132 -13.4787178854 -13.4787178854 Force two-norm initial, final = 0.15594 9.01878e-07 Force max component initial, final = 0.15102 3.14414e-07 Final line search alpha, max atom move = 0.5 1.57207e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2754 | 2.2754 | 2.2754 | 0.0 | 95.97 Neigh | 0.024981 | 0.024981 | 0.024981 | 0.0 | 1.05 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 0.79 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.02 Other | | 0.05132 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137931 -13.466761 -13.466761 18.462033 3.7512259 -1.9128409 53.547713 -13.466761 0 1138000 -13.468133 -13.468133 -0.50658055 0.54486794 -1.0934598 -0.97114975 -13.468133 0 1138100 -13.468171 -13.468171 0.14059013 0.1340876 0.30401451 -0.016331715 -13.468171 0 1138200 -13.468172 -13.468172 -0.037071224 -0.060108419 -0.0037891593 -0.047316093 -13.468172 0 1138300 -13.468172 -13.468172 -0.025115182 -0.021053149 -0.027156666 -0.027135731 -13.468172 0 1138400 -13.468172 -13.468172 0.0070619039 -0.011094957 0.017506237 0.014774432 -13.468172 0 1138500 -13.468172 -13.468172 -0.0051479752 -0.029540276 0.0026822071 0.011414143 -13.468172 0 1138600 -13.468172 -13.468172 0.0013461105 -0.00037006093 0.0021662085 0.0022421839 -13.468172 0 1138700 -13.468172 -13.468172 -0.0045262983 -0.0047432669 -0.01137377 0.0025381421 -13.468172 0 1138800 -13.468172 -13.468172 -0.00031534487 0.0011168629 -0.00325252 0.0011896225 -13.468172 0 1138900 -13.468172 -13.468172 6.7310535e-07 -3.544563e-05 1.7130958e-05 2.0333988e-05 -13.468172 0 1138993 -13.468172 -13.468172 -3.7872767e-09 -8.3047516e-07 1.3878171e-06 -5.6870376e-07 -13.468172 0 Loop time of 6.87541 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4667611758 -13.4681723411 -13.4681723411 Force two-norm initial, final = 0.177827 7.8973e-09 Force max component initial, final = 0.17364 4.5028e-09 Final line search alpha, max atom move = 0.5 2.2514e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6195 | 6.6195 | 6.6195 | 0.0 | 96.28 Neigh | 0.050377 | 0.050377 | 0.050377 | 0.0 | 0.73 Comm | 0.053836 | 0.053836 | 0.053836 | 0.0 | 0.78 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.02 Other | | 0.1503 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 1138993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138993 -13.456258 -13.456258 18.566968 1.5810644 -0.82548644 54.945327 -13.456258 0 1139000 -13.457251 -13.457251 2.0692027 0.30276915 -0.16480499 6.0696438 -13.457251 0 1139100 -13.4577 -13.4577 -1.263124 -1.5012805 -2.3218395 0.033747894 -13.4577 0 1139200 -13.457705 -13.457705 0.0036220452 0.060569902 0.20520729 -0.25491106 -13.457705 0 1139300 -13.457705 -13.457705 -0.013144972 -0.013891317 -0.0078533956 -0.017690205 -13.457705 0 1139400 -13.457705 -13.457705 -0.0036974792 0.00042454687 -0.0058836007 -0.0056333838 -13.457705 0 1139500 -13.457705 -13.457705 0.00011366682 -6.3546941e-05 0.00036304004 4.1507368e-05 -13.457705 0 1139600 -13.457705 -13.457705 -3.0230211e-05 -0.00015678453 2.0436219e-05 4.5657682e-05 -13.457705 0 1139700 -13.457705 -13.457705 -4.0452802e-07 -5.0410522e-07 -3.31636e-07 -3.7784285e-07 -13.457705 0 1139706 -13.457705 -13.457705 2.5056321e-07 -1.5407861e-07 4.4702809e-09 9.0129796e-07 -13.457705 0 Loop time of 4.64068 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4562576895 -13.4577051911 -13.4577051911 Force two-norm initial, final = 0.182017 4.38125e-09 Force max component initial, final = 0.178275 2.92414e-09 Final line search alpha, max atom move = 0.5 1.46207e-09 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4652 | 4.4652 | 4.4652 | 0.0 | 96.22 Neigh | 0.036092 | 0.036092 | 0.036092 | 0.0 | 0.78 Comm | 0.03685 | 0.03685 | 0.03685 | 0.0 | 0.79 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.1016 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1139706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139706 -13.446615 -13.446615 17.291275 -0.45890143 -0.21559815 52.548326 -13.446615 0 1139800 -13.447917 -13.447917 -1.4136084 -1.4801609 -1.2956302 -1.4650343 -13.447917 0 1139900 -13.447927 -13.447927 0.15185026 0.30654904 0.26242308 -0.11342135 -13.447927 0 1140000 -13.447927 -13.447927 0.031179085 -0.14044293 0.025107468 0.20887271 -13.447927 0 1140100 -13.447927 -13.447927 0.028160794 0.050284795 0.015229161 0.018968426 -13.447927 0 1140200 -13.447927 -13.447927 -0.02034684 -0.021239306 -0.018736139 -0.021065075 -13.447927 0 1140300 -13.447927 -13.447927 0.00027269565 -3.1710125e-05 0.00043712186 0.00041267521 -13.447927 0 1140346 -13.447927 -13.447927 0.00015901568 7.0155939e-05 0.00048567011 -7.8779e-05 -13.447927 0 Loop time of 4.1213 on 1 procs for 640 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.446615465 -13.4479272176 -13.4479272176 Force two-norm initial, final = 0.174005 1.62827e-06 Force max component initial, final = 0.1706 1.57758e-06 Final line search alpha, max atom move = 1 1.57758e-06 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9635 | 3.9635 | 3.9635 | 0.0 | 96.17 Neigh | 0.033961 | 0.033961 | 0.033961 | 0.0 | 0.82 Comm | 0.032912 | 0.032912 | 0.032912 | 0.0 | 0.80 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.02 Other | | 0.09007 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 1140346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140346 -13.438083 -13.438083 15.76102 -1.1501215 0.17307583 48.260106 -13.438083 0 1140400 -13.439138 -13.439138 0.72186522 1.175728 0.80038813 0.18947957 -13.439138 0 1140500 -13.439174 -13.439174 0.058016749 -0.081945682 -0.017110201 0.27310613 -13.439174 0 1140600 -13.439176 -13.439176 -0.086233484 -0.34664376 -0.052296806 0.14024012 -13.439176 0 1140700 -13.439176 -13.439176 -0.1218857 -0.15047065 -0.15102716 -0.064159302 -13.439176 0 1140800 -13.439176 -13.439176 0.00076221297 0.0050545322 -0.0080647226 0.0052968293 -13.439176 0 1140900 -13.439176 -13.439176 0.011507852 0.014007225 0.0084927477 0.012023582 -13.439176 0 1141000 -13.439176 -13.439176 0.0089605278 0.0089013953 0.0022439479 0.01573624 -13.439176 0 1141100 -13.439176 -13.439176 0.0006285106 0.0010923555 -0.00042047619 0.0012136525 -13.439176 0 1141200 -13.439176 -13.439176 0.00012530714 0.00037533973 0.00025426313 -0.00025368143 -13.439176 0 1141258 -13.439176 -13.439176 1.7430858e-05 1.7273022e-05 6.3165743e-06 2.8702977e-05 -13.439176 0 Loop time of 5.78524 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4380825944 -13.4391764406 -13.4391764406 Force two-norm initial, final = 0.159824 1.30148e-07 Force max component initial, final = 0.15677 9.32378e-08 Final line search alpha, max atom move = 1 9.32378e-08 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5724 | 5.5724 | 5.5724 | 0.0 | 96.32 Neigh | 0.038778 | 0.038778 | 0.038778 | 0.0 | 0.67 Comm | 0.04583 | 0.04583 | 0.04583 | 0.0 | 0.79 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.02 Other | | 0.1271 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141258 -13.440837 -13.440837 -2.6232676 -0.65247045 1.0042508 -8.2215832 -13.440837 0 1141300 -13.440874 -13.440874 0.01991373 -0.79064174 0.33295622 0.51742672 -13.440874 0 1141400 -13.440875 -13.440875 -0.12691703 -0.27455985 3.7700204e-05 -0.10622894 -13.440875 0 1141500 -13.440876 -13.440876 0.033339443 0.057469991 0.047135636 -0.0045872991 -13.440876 0 1141600 -13.440876 -13.440876 -0.010460963 -0.011493376 -0.025325277 0.0054357629 -13.440876 0 1141700 -13.440876 -13.440876 -0.00049786791 0.00044199762 -0.0014584152 -0.00047718614 -13.440876 0 1141800 -13.440876 -13.440876 0.00014726585 0.00013385802 0.00021430323 9.3636299e-05 -13.440876 0 1141900 -13.440876 -13.440876 -3.7391732e-07 1.6051516e-05 1.4046724e-05 -3.1219992e-05 -13.440876 0 1141911 -13.440876 -13.440876 1.0695753e-05 2.111638e-05 -9.6024051e-07 1.193112e-05 -13.440876 0 Loop time of 4.22057 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 = -13.4408374169 -13.440875791 -13.440875791 Force two-norm initial, final = 0.0275155 7.93754e-08 Force max component initial, final = 0.0267222 6.86266e-08 Final line search alpha, max atom move = 1 6.86266e-08 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0853 | 4.0853 | 4.0853 | 0.0 | 96.80 Neigh | 0.0095148 | 0.0095148 | 0.0095148 | 0.0 | 0.23 Comm | 0.032001 | 0.032001 | 0.032001 | 0.0 | 0.76 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.02 Other | | 0.09286 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 1141911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141911 -13.432425 -13.432425 13.616594 -1.9943529 0.5059174 42.338216 -13.432425 0 1142000 -13.433266 -13.433266 -0.25230089 0.091604759 -0.76912852 -0.079378909 -13.433266 0 1142100 -13.433272 -13.433272 -0.025858531 -0.025194144 0.0032046398 -0.05558609 -13.433272 0 1142200 -13.433272 -13.433272 0.012096494 -0.044391603 0.020550452 0.060130633 -13.433272 0 1142300 -13.433272 -13.433272 7.9889889e-05 0.00013905993 0.00025551507 -0.00015490534 -13.433272 0 1142312 -13.433272 -13.433272 -0.00010140743 -3.3559383e-05 -3.4614309e-05 -0.0002360486 -13.433272 0 Loop time of 2.61522 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4324248356 -13.4332723087 -13.4332723087 Force two-norm initial, final = 0.140339 8.45426e-07 Force max component initial, final = 0.137595 7.67122e-07 Final line search alpha, max atom move = 1 7.67122e-07 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5083 | 2.5083 | 2.5083 | 0.0 | 95.91 Neigh | 0.027993 | 0.027993 | 0.027993 | 0.0 | 1.07 Comm | 0.02127 | 0.02127 | 0.02127 | 0.0 | 0.81 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.00 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.02 Other | | 0.05708 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 31 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 : 1142312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142312 -13.426178 -13.426178 11.539181 -2.2002333 0.45095334 36.366822 -13.426178 0 1142400 -13.426801 -13.426801 -0.046119115 0.13595893 -0.3203977 0.046081428 -13.426801 0 1142500 -13.426808 -13.426808 -0.006070726 0.0041482621 -0.015948192 -0.0064122479 -13.426808 0 1142600 -13.426808 -13.426808 -0.0089837945 -0.0037514219 0.012311143 -0.035511105 -13.426808 0 1142700 -13.426808 -13.426808 -4.2332224e-06 0.00013079605 6.6539435e-05 -0.00021003515 -13.426808 0 1142800 -13.426808 -13.426808 -0.00014675704 -4.6561764e-05 -7.7572855e-05 -0.0003161365 -13.426808 0 1142900 -13.426808 -13.426808 -2.5880938e-07 -2.8212835e-07 -2.3623807e-07 -2.5806173e-07 -13.426808 0 1143000 -13.426808 -13.426808 -2.4836455e-09 -1.214259e-08 -2.3611563e-08 2.8303217e-08 -13.426808 0 1143100 -13.426808 -13.426808 -1.2648702e-09 -1.0035312e-09 7.4160621e-10 -3.5326857e-09 -13.426808 0 1143147 -13.426808 -13.426808 1.549484e-10 1.3108645e-10 2.5350816e-10 8.0250579e-11 -13.426808 0 Loop time of 5.35797 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4261778464 -13.4268077073 -13.4268077073 Force two-norm initial, final = 0.120639 1.01537e-12 Force max component initial, final = 0.118247 8.24606e-13 Final line search alpha, max atom move = 1 8.24606e-13 Iterations, force evaluations = 835 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.168 | 5.168 | 5.168 | 0.0 | 96.45 Neigh | 0.029146 | 0.029146 | 0.029146 | 0.0 | 0.54 Comm | 0.041704 | 0.041704 | 0.041704 | 0.0 | 0.78 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.02 Other | | 0.118 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1143147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143147 -13.421027 -13.421027 9.3999779 -2.3433682 0.34502978 30.198272 -13.421027 0 1143200 -13.421455 -13.421455 0.70221094 -0.35447997 1.6599572 0.80115565 -13.421455 0 1143300 -13.421466 -13.421466 0.0023191419 -0.031550043 0.006763352 0.031744117 -13.421466 0 1143400 -13.421466 -13.421466 0.0098090283 0.0064206602 0.021712765 0.00129366 -13.421466 0 1143500 -13.421466 -13.421466 0.012519512 0.049509113 0.0072103126 -0.019160888 -13.421466 0 1143600 -13.421466 -13.421466 0.002829305 -0.0039787875 0.0030234055 0.0094432971 -13.421466 0 1143700 -13.421466 -13.421466 -1.2891314e-06 0.0001569797 -5.8996337e-05 -0.00010185076 -13.421466 0 1143800 -13.421466 -13.421466 -9.8338429e-06 -3.746027e-05 -1.9168965e-06 9.8756379e-06 -13.421466 0 1143863 -13.421466 -13.421466 -1.6177465e-09 2.9693605e-08 4.3008578e-10 -3.497693e-08 -13.421466 0 Loop time of 4.58752 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4210267682 -13.4214658365 -13.4214658365 Force two-norm initial, final = 0.100299 8.0224e-10 Force max component initial, final = 0.0982331 1.70904e-10 Final line search alpha, max atom move = 0.5 8.54518e-11 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4299 | 4.4299 | 4.4299 | 0.0 | 96.57 Neigh | 0.021088 | 0.021088 | 0.021088 | 0.0 | 0.46 Comm | 0.035254 | 0.035254 | 0.035254 | 0.0 | 0.77 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.02 Other | | 0.1003 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1143863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143863 -13.416922 -13.416922 7.5758673 -1.9318772 0.41896764 24.240512 -13.416922 0 1143900 -13.417185 -13.417185 0.4669304 0.69804196 0.44882251 0.25392674 -13.417185 0 1144000 -13.417207 -13.417207 0.020328055 0.012148746 0.0033800459 0.045455373 -13.417207 0 1144100 -13.417207 -13.417207 0.013982231 0.0055612476 0.0021514832 0.034233963 -13.417207 0 1144200 -13.417207 -13.417207 0.024566088 0.012374852 0.0063811718 0.054942241 -13.417207 0 1144300 -13.417207 -13.417207 0.0073380119 -0.0011981427 0.016385567 0.0068266111 -13.417207 0 1144400 -13.417207 -13.417207 0.011317202 0.0044633734 0.018934292 0.01055394 -13.417207 0 1144500 -13.417207 -13.417207 0.001341863 0.00036488105 0.00150353 0.002157178 -13.417207 0 1144600 -13.417207 -13.417207 -0.0001562914 0.00021226476 0.00034917226 -0.0010303112 -13.417207 0 1144700 -13.417207 -13.417207 -0.00054160375 0.0003877829 -0.00087148785 -0.0011411063 -13.417207 0 1144800 -13.417207 -13.417207 0.00065507114 0.0014203373 0.00018783105 0.00035704511 -13.417207 0 1144900 -13.417207 -13.417207 6.9757815e-05 -4.6977915e-05 0.00014279675 0.00011345461 -13.417207 0 1144935 -13.417207 -13.417207 1.9967307e-07 1.8213191e-06 -3.1997533e-06 1.9774535e-06 -13.417207 0 Loop time of 6.83397 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4169216992 -13.4172071492 -13.4172071492 Force two-norm initial, final = 0.0805277 8.58047e-08 Force max component initial, final = 0.078882 2.06226e-08 Final line search alpha, max atom move = 0.5 1.03113e-08 Iterations, force evaluations = 1072 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6151 | 6.6151 | 6.6151 | 0.0 | 96.80 Neigh | 0.01802 | 0.01802 | 0.01802 | 0.0 | 0.26 Comm | 0.051022 | 0.051022 | 0.051022 | 0.0 | 0.75 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.02 Other | | 0.1484 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1144935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144935 -13.413815 -13.413815 5.7352709 -1.4824287 0.34215844 18.346083 -13.413815 0 1145000 -13.413974 -13.413974 0.45298032 0.70380987 0.060179502 0.59495158 -13.413974 0 1145100 -13.413979 -13.413979 -0.18679761 0.081800055 0.25672282 -0.89891571 -13.413979 0 1145200 -13.413981 -13.413981 0.098873276 0.10869892 0.17274245 0.015178458 -13.413981 0 1145300 -13.413981 -13.413981 0.0049173645 0.04627783 -0.062241899 0.030716163 -13.413981 0 1145400 -13.413981 -13.413981 -0.0020228596 -0.00033797793 -0.0038699132 -0.0018606876 -13.413981 0 1145500 -13.413981 -13.413981 -0.00011045444 0.0013171667 -0.00092545263 -0.00072307734 -13.413981 0 1145600 -13.413981 -13.413981 -0.00060900632 -9.7901024e-05 -0.00044320351 -0.0012859144 -13.413981 0 1145700 -13.413981 -13.413981 -4.698115e-05 -0.00025713115 -0.00012400929 0.00024019699 -13.413981 0 1145730 -13.413981 -13.413981 2.175582e-05 0.00013940753 7.0135035e-05 -0.0001442751 -13.413981 0 Loop time of 5.13556 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4138151957 -13.4139810506 -13.4139810506 Force two-norm initial, final = 0.0609558 6.98044e-07 Force max component initial, final = 0.0597189 4.69638e-07 Final line search alpha, max atom move = 1 4.69638e-07 Iterations, force evaluations = 795 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9642 | 4.9642 | 4.9642 | 0.0 | 96.66 Neigh | 0.018197 | 0.018197 | 0.018197 | 0.0 | 0.35 Comm | 0.039286 | 0.039286 | 0.039286 | 0.0 | 0.76 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.02 Other | | 0.1128 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1145730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145730 -13.411673 -13.411673 3.6637365 -1.4805745 0.10524884 12.366535 -13.411673 0 1145800 -13.411745 -13.411745 -0.24478306 0.099771619 -0.17411748 -0.6600033 -13.411745 0 1145900 -13.41175 -13.41175 -0.25737813 -0.12605195 -0.36574326 -0.28033918 -13.41175 0 1146000 -13.411751 -13.411751 -0.063235353 -0.092115903 -0.053052106 -0.044538049 -13.411751 0 1146100 -13.411751 -13.411751 -0.030533101 -0.039374547 -0.069578606 0.017353849 -13.411751 0 1146200 -13.411751 -13.411751 -0.0096793556 -0.013901613 -0.022829485 0.0076930312 -13.411751 0 1146300 -13.411751 -13.411751 -0.0017825728 0.00011586523 -0.010982483 0.0055188996 -13.411751 0 1146400 -13.411751 -13.411751 -0.0049354057 -0.0038538552 -0.011056887 0.00010452539 -13.411751 0 1146446 -13.411751 -13.411751 -6.6001892e-06 3.2566441e-05 1.9153957e-06 -5.4282404e-05 -13.411751 0 Loop time of 4.63833 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4116728378 -13.4117512135 -13.4117512135 Force two-norm initial, final = 0.0412625 6.89123e-07 Force max component initial, final = 0.0402643 1.76738e-07 Final line search alpha, max atom move = 0.5 8.83692e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4909 | 4.4909 | 4.4909 | 0.0 | 96.82 Neigh | 0.0088668 | 0.0088668 | 0.0088668 | 0.0 | 0.19 Comm | 0.035026 | 0.035026 | 0.035026 | 0.0 | 0.76 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.02 Other | | 0.1026 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1146446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146446 -13.410467 -13.410467 2.299241 -0.52211208 0.10959439 7.3102408 -13.410467 0 1146500 -13.410493 -13.410493 0.067182295 -0.7884378 0.343327 0.64665769 -13.410493 0 1146600 -13.410493 -13.410493 0.0088192594 0.0062609556 0.015997123 0.0041997001 -13.410493 0 1146700 -13.410493 -13.410493 -0.00032619706 -0.0022629421 -0.0046536827 0.0059380336 -13.410493 0 1146800 -13.410493 -13.410493 -1.077386e-07 1.4626958e-06 -1.6249192e-06 -1.609924e-07 -13.410493 0 1146900 -13.410493 -13.410493 0.00020625815 0.00034920727 0.00033537165 -6.5804478e-05 -13.410493 0 1147000 -13.410493 -13.410493 2.3424737e-07 5.438509e-07 -1.1308823e-07 2.7197945e-07 -13.410493 0 1147068 -13.410493 -13.410493 -2.4387624e-09 2.8621986e-08 -5.9842069e-09 -2.9954066e-08 -13.410493 0 Loop time of 3.89937 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 = -13.4104670111 -13.4104932993 -13.4104932993 Force two-norm initial, final = 0.0242538 1.48097e-10 Force max component initial, final = 0.0238053 9.75435e-11 Final line search alpha, max atom move = 1 9.75435e-11 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7776 | 3.7776 | 3.7776 | 0.0 | 96.88 Neigh | 0.0053148 | 0.0053148 | 0.0053148 | 0.0 | 0.14 Comm | 0.029567 | 0.029567 | 0.029567 | 0.0 | 0.76 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.02 Other | | 0.08605 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1147068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147068 -13.41018 -13.41018 0.65025626 0.032706461 0.082515675 1.8355466 -13.41018 0 1147100 -13.410181 -13.410181 -0.09480696 -0.083709769 -0.086272618 -0.11443849 -13.410181 0 1147200 -13.410182 -13.410182 0.0009895278 0.0010989535 -0.0015606904 0.0034303203 -13.410182 0 1147300 -13.410182 -13.410182 0.002914681 0.0061148716 0.0086146893 -0.0059855179 -13.410182 0 1147400 -13.410182 -13.410182 0.00028556706 -0.00024680233 -6.9267643e-05 0.0011727711 -13.410182 0 1147500 -13.410182 -13.410182 1.6194137e-05 5.9882963e-06 9.8388097e-06 3.2755306e-05 -13.410182 0 1147600 -13.410182 -13.410182 2.8782786e-09 9.26283e-09 1.9972221e-08 -2.0600215e-08 -13.410182 0 1147700 -13.410182 -13.410182 -6.6927134e-11 -8.1580017e-11 -8.0841007e-11 -3.8360377e-11 -13.410182 0 1147715 -13.410182 -13.410182 -2.2230022e-11 -7.8689951e-12 -2.4214255e-11 -3.4606816e-11 -13.410182 0 Loop time of 4.19853 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 = -13.4101798382 -13.4101815448 -13.4101815448 Force two-norm initial, final = 0.0060826 2.89873e-13 Force max component initial, final = 0.00597791 1.12706e-13 Final line search alpha, max atom move = 1 1.12706e-13 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0722 | 4.0722 | 4.0722 | 0.0 | 96.99 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.04 Comm | 0.031116 | 0.031116 | 0.031116 | 0.0 | 0.74 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.02 Other | | 0.09271 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1147715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147715 -13.410798 -13.410798 -1.1909783 0.12992589 -0.13396972 -3.568891 -13.410798 0 1147800 -13.410804 -13.410804 -0.14331941 -0.10152203 -0.15613185 -0.17230435 -13.410804 0 1147900 -13.410805 -13.410805 -0.023858957 0.027331723 0.0059273392 -0.10483593 -13.410805 0 1148000 -13.410805 -13.410805 0.028288421 0.032350708 0.06562024 -0.013105686 -13.410805 0 1148100 -13.410805 -13.410805 -0.0056549409 -0.002907721 -0.0087102818 -0.0053468198 -13.410805 0 1148200 -13.410805 -13.410805 0.0041171876 0.0061017702 0.0025780695 0.0036717232 -13.410805 0 1148300 -13.410805 -13.410805 -0.00014084896 0.00033044881 -0.00066112888 -9.1866819e-05 -13.410805 0 1148400 -13.410805 -13.410805 -0.00016623266 -0.00024759088 -8.8668498e-05 -0.00016243859 -13.410805 0 1148441 -13.410805 -13.410805 -5.73858e-08 8.1365537e-07 -9.9227182e-07 6.4590418e-09 -13.410805 0 Loop time of 4.71546 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4107984944 -13.4108048254 -13.4108048254 Force two-norm initial, final = 0.01182 1.80649e-08 Force max component initial, final = 0.0116233 4.17106e-09 Final line search alpha, max atom move = 0.5 2.08553e-09 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5736 | 4.5736 | 4.5736 | 0.0 | 96.99 Neigh | 0.0019741 | 0.0019741 | 0.0019741 | 0.0 | 0.04 Comm | 0.035126 | 0.035126 | 0.035126 | 0.0 | 0.74 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.02 Other | | 0.1038 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1148441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148441 -13.412337 -13.412337 -2.4431066 0.86596644 0.15508354 -8.3503699 -13.412337 0 1148500 -13.412372 -13.412372 -0.062182393 -0.91111519 0.18768808 0.53687993 -13.412372 0 1148600 -13.412374 -13.412374 -0.040449571 -0.19626161 0.060048547 0.014864346 -13.412374 0 1148700 -13.412375 -13.412375 -0.048141038 -0.01410761 -0.15813989 0.027824384 -13.412375 0 1148800 -13.412375 -13.412375 -0.166492 -0.15821979 -0.1600299 -0.18122632 -13.412375 0 1148900 -13.412375 -13.412375 0.0010102336 0.0011338313 0.0014181216 0.00047874786 -13.412375 0 1149000 -13.412375 -13.412375 -6.6450719e-07 -4.9539591e-07 -4.3003462e-06 2.8022206e-06 -13.412375 0 1149022 -13.412375 -13.412375 8.1551166e-05 8.3124387e-05 7.3719739e-05 8.7809372e-05 -13.412375 0 Loop time of 3.73436 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 = -13.4123369179 -13.4123747442 -13.4123747442 Force two-norm initial, final = 0.0278113 4.6168e-07 Force max component initial, final = 0.0271944 2.85967e-07 Final line search alpha, max atom move = 1 2.85967e-07 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6181 | 3.6181 | 3.6181 | 0.0 | 96.89 Neigh | 0.004858 | 0.004858 | 0.004858 | 0.0 | 0.13 Comm | 0.028143 | 0.028143 | 0.028143 | 0.0 | 0.75 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.02 Other | | 0.08251 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1149022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149022 -13.414814 -13.414814 -4.1993243 1.1370337 -0.31991084 -13.415096 -13.414814 0 1149100 -13.414912 -13.414912 -0.082142727 -0.1651276 0.19073407 -0.27203466 -13.414912 0 1149200 -13.414913 -13.414913 0.033513002 0.058324837 0.00057007823 0.041644091 -13.414913 0 1149300 -13.414913 -13.414913 0.052219417 0.046382275 0.086549736 0.023726239 -13.414913 0 1149400 -13.414913 -13.414913 -0.0063878602 0.030359059 0.00010564534 -0.049628285 -13.414913 0 1149500 -13.414913 -13.414913 -0.0004167776 -0.0008375821 -0.0025973507 0.0021846 -13.414913 0 1149600 -13.414913 -13.414913 -0.00045428518 -0.0005365968 -0.00048712522 -0.00033913353 -13.414913 0 1149700 -13.414913 -13.414913 -9.0550465e-06 -7.7039142e-05 2.7130722e-05 2.274328e-05 -13.414913 0 1149728 -13.414913 -13.414913 1.0942912e-08 5.2631574e-06 -5.3339903e-06 1.0366164e-07 -13.414913 0 Loop time of 4.46903 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4148142684 -13.4149128536 -13.4149128536 Force two-norm initial, final = 0.0445949 5.13589e-08 Force max component initial, final = 0.0436836 1.73661e-08 Final line search alpha, max atom move = 0.5 8.68307e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3293 | 4.3293 | 4.3293 | 0.0 | 96.87 Neigh | 0.0085394 | 0.0085394 | 0.0085394 | 0.0 | 0.19 Comm | 0.033199 | 0.033199 | 0.033199 | 0.0 | 0.74 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.02 Other | | 0.09714 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149728 -13.418268 -13.418268 -5.6356809 1.5083304 -0.28899137 -18.126382 -13.418268 0 1149800 -13.418446 -13.418446 0.034169962 0.57198465 -0.34939144 -0.12008333 -13.418446 0 1149900 -13.418454 -13.418454 0.23360235 0.22398949 0.40727224 0.069545327 -13.418454 0 1150000 -13.418454 -13.418454 0.0085994191 -0.018257204 -0.0033589795 0.047414441 -13.418454 0 1150100 -13.418454 -13.418454 -0.0052583537 -0.00082491809 -0.0097588226 -0.0051913202 -13.418454 0 1150200 -13.418454 -13.418454 -0.0065470351 -0.021764971 0.0039255406 -0.0018016753 -13.418454 0 1150300 -13.418454 -13.418454 -0.0093061415 0.0020032785 -0.0074411791 -0.022480524 -13.418454 0 1150400 -13.418454 -13.418454 -0.0074358664 -0.0026140344 -0.018750021 -0.00094354395 -13.418454 0 1150500 -13.418454 -13.418454 -9.4050059e-05 0.0018681316 0.0019729193 -0.0041232011 -13.418454 0 1150600 -13.418454 -13.418454 -0.00051941701 0.00077577301 0.0011673656 -0.0035013897 -13.418454 0 1150700 -13.418454 -13.418454 -0.00017672667 0.00052412408 0.00045396654 -0.0015082706 -13.418454 0 1150783 -13.418454 -13.418454 8.407745e-06 -1.1497052e-05 -1.2892035e-05 4.9612322e-05 -13.418454 0 Loop time of 6.96111 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4182683527 -13.4184540972 -13.4184540972 Force two-norm initial, final = 0.0602529 2.25302e-07 Force max component initial, final = 0.0590138 1.61522e-07 Final line search alpha, max atom move = 0.5 8.07608e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7355 | 6.7355 | 6.7355 | 0.0 | 96.76 Neigh | 0.019608 | 0.019608 | 0.019608 | 0.0 | 0.28 Comm | 0.052005 | 0.052005 | 0.052005 | 0.0 | 0.75 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.02 Other | | 0.1527 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1150783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150783 -13.42274 -13.42274 -7.244078 1.7136039 -0.39275048 -23.053087 -13.42274 0 1150800 -13.422987 -13.422987 0.17217211 -0.39057451 0.35766073 0.54943011 -13.422987 0 1150900 -13.423041 -13.423041 0.12916274 0.018388775 0.40106119 -0.031961752 -13.423041 0 1151000 -13.423042 -13.423042 0.15061404 -0.092775721 0.042906584 0.50171124 -13.423042 0 1151100 -13.423043 -13.423043 0.047836873 0.18696906 -0.013654304 -0.029804132 -13.423043 0 1151200 -13.423044 -13.423044 -0.0089672808 0.056415389 -0.057969532 -0.025347699 -13.423044 0 1151300 -13.423044 -13.423044 -0.0027045719 -0.011557572 0.0061652374 -0.0027213814 -13.423044 0 1151400 -13.423044 -13.423044 0.00018915418 0.00036535613 -1.6454452e-05 0.00021856086 -13.423044 0 1151492 -13.423044 -13.423044 -5.4430728e-07 -9.9830839e-06 1.3984312e-05 -5.6341497e-06 -13.423044 0 Loop time of 4.6383 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4227404442 -13.4230440623 -13.4230440623 Force two-norm initial, final = 0.0765561 5.52701e-07 Force max component initial, final = 0.0750345 8.91183e-08 Final line search alpha, max atom move = 0.5 4.45591e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4781 | 4.4781 | 4.4781 | 0.0 | 96.55 Neigh | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.47 Comm | 0.035554 | 0.035554 | 0.035554 | 0.0 | 0.77 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.02 Other | | 0.1019 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 26 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 : 1151492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151492 -13.42828 -13.42828 -8.8488574 1.7592496 -0.54968706 -27.756135 -13.42828 0 1151500 -13.428579 -13.428579 1.5860061 -3.9261684 0.43709619 8.2470906 -13.428579 0 1151600 -13.428729 -13.428729 -0.092520196 -0.071563767 -0.11883872 -0.0871581 -13.428729 0 1151700 -13.428729 -13.428729 -0.039173077 0.0002996861 -0.032300089 -0.085518828 -13.428729 0 1151800 -13.428729 -13.428729 -0.012092105 0.036107989 0.036218956 -0.10860326 -13.428729 0 1151900 -13.42873 -13.42873 0.0077993283 0.0084813243 0.0082052575 0.006711403 -13.42873 0 1152000 -13.42873 -13.42873 -0.00027437479 -0.00034515603 -0.00031386873 -0.00016409962 -13.42873 0 1152029 -13.42873 -13.42873 -0.00012445071 -4.9302317e-05 -2.1210107e-05 -0.00030283971 -13.42873 0 Loop time of 3.43361 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 = -13.4282802546 -13.4287295352 -13.4287295352 Force two-norm initial, final = 0.0921032 1.04223e-06 Force max component initial, final = 0.0903127 9.85376e-07 Final line search alpha, max atom move = 1 9.85376e-07 Iterations, force evaluations = 537 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2961 | 3.2961 | 3.2961 | 0.0 | 95.99 Neigh | 0.033999 | 0.033999 | 0.033999 | 0.0 | 0.99 Comm | 0.027905 | 0.027905 | 0.027905 | 0.0 | 0.81 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.02 Other | | 0.07498 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 Neighbor list builds = 38 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 : 1152029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152029 -13.434928 -13.434928 -10.325811 1.6940565 -0.50831418 -32.163175 -13.434928 0 1152100 -13.435525 -13.435525 -2.4378348 -3.1897847 -1.6082922 -2.5154273 -13.435525 0 1152200 -13.435547 -13.435547 0.12836298 -0.035966385 -0.035997386 0.45705271 -13.435547 0 1152300 -13.435547 -13.435547 0.0066601143 0.018605045 0.0050010927 -0.0036257953 -13.435547 0 1152400 -13.435547 -13.435547 0.0035867602 0.0056163173 0.0026543882 0.0024895752 -13.435547 0 1152500 -13.435547 -13.435547 5.9249171e-05 -0.00012744328 3.3926818e-05 0.00027126397 -13.435547 0 1152600 -13.435547 -13.435547 -7.1856365e-07 -7.6164997e-07 -1.5693387e-06 1.7529771e-07 -13.435547 0 1152700 -13.435547 -13.435547 -1.2515528e-07 -2.1460777e-07 9.1865427e-08 -2.5272351e-07 -13.435547 0 1152800 -13.435547 -13.435547 9.5783801e-10 1.0352685e-09 7.29484e-10 1.1087615e-09 -13.435547 0 1152900 -13.435547 -13.435547 1.4772108e-10 1.035781e-09 4.090611e-10 -1.0016788e-09 -13.435547 0 1152932 -13.435547 -13.435547 -4.7657667e-10 -7.170382e-10 -3.9445786e-10 -3.1823395e-10 -13.435547 0 Loop time of 5.87988 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4349284932 -13.4355467549 -13.4355467549 Force two-norm initial, final = 0.106655 2.8661e-12 Force max component initial, final = 0.104611 2.33096e-12 Final line search alpha, max atom move = 1 2.33096e-12 Iterations, force evaluations = 903 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6615 | 5.6615 | 5.6615 | 0.0 | 96.29 Neigh | 0.042396 | 0.042396 | 0.042396 | 0.0 | 0.72 Comm | 0.046074 | 0.046074 | 0.046074 | 0.0 | 0.78 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.02 Other | | 0.1287 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 1152932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152932 -13.442695 -13.442695 -11.625034 1.5777822 -0.28291672 -36.169967 -13.442695 0 1153000 -13.443449 -13.443449 -0.18368444 -0.58364556 -1.302869 1.3354613 -13.443449 0 1153100 -13.443494 -13.443494 0.093802937 -0.16982867 0.022739655 0.42849783 -13.443494 0 1153200 -13.443497 -13.443497 0.011336694 -0.0088154684 0.056837976 -0.014012424 -13.443497 0 1153300 -13.443497 -13.443497 -0.0038198348 -0.0026236851 -0.0069849949 -0.0018508243 -13.443497 0 1153400 -13.443497 -13.443497 -2.5531475e-06 -0.00013155777 -0.00023671152 0.00036060985 -13.443497 0 1153500 -13.443497 -13.443497 1.1506887e-05 -6.1600681e-05 -0.00013831334 0.00023443468 -13.443497 0 1153600 -13.443497 -13.443497 4.0659295e-06 2.6098182e-06 2.579713e-06 7.0082574e-06 -13.443497 0 1153700 -13.443497 -13.443497 -1.7680182e-06 1.3889405e-06 -3.5476986e-06 -3.1452966e-06 -13.443497 0 1153800 -13.443497 -13.443497 4.0857188e-07 7.9438096e-08 1.0710589e-06 7.5218635e-08 -13.443497 0 1153889 -13.443497 -13.443497 -1.0854149e-08 -1.8094082e-08 -5.6189763e-09 -8.849389e-09 -13.443497 0 Loop time of 6.16741 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4426949312 -13.443496733 -13.443496733 Force two-norm initial, final = 0.119879 6.80435e-11 Force max component initial, final = 0.117589 5.87895e-11 Final line search alpha, max atom move = 1 5.87895e-11 Iterations, force evaluations = 957 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9281 | 5.9281 | 5.9281 | 0.0 | 96.12 Neigh | 0.05397 | 0.05397 | 0.05397 | 0.0 | 0.88 Comm | 0.049356 | 0.049356 | 0.049356 | 0.0 | 0.80 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.02 Other | | 0.1347 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1153889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153889 -13.451523 -13.451523 -13.03734 0.7820372 -0.2454661 -39.648591 -13.451523 0 1153900 -13.45231 -13.45231 -9.2912165 -9.2925202 -12.830305 -5.7508242 -13.45231 0 1154000 -13.452508 -13.452508 -0.026194363 7.8376965e-05 -0.12570543 0.047043968 -13.452508 0 1154100 -13.452509 -13.452509 0.15760668 0.2227893 0.015048861 0.23498187 -13.452509 0 1154200 -13.45251 -13.45251 0.028452544 -0.05434439 0.14694928 -0.0072472612 -13.45251 0 1154300 -13.45251 -13.45251 3.5090098e-05 0.00043519171 -0.00014405665 -0.00018586477 -13.45251 0 1154400 -13.45251 -13.45251 9.146871e-05 -1.8028186e-05 0.00020044112 9.19932e-05 -13.45251 0 1154500 -13.45251 -13.45251 3.2350185e-06 1.0109578e-05 4.0443504e-07 -8.089575e-07 -13.45251 0 1154600 -13.45251 -13.45251 3.6463067e-08 3.721831e-08 3.5706728e-08 3.6464163e-08 -13.45251 0 1154609 -13.45251 -13.45251 -1.8413713e-09 1.8151586e-09 -6.2529874e-09 -1.086285e-09 -13.45251 0 Loop time of 4.68487 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4515229636 -13.4525096407 -13.4525096407 Force two-norm initial, final = 0.131299 5.96825e-11 Force max component initial, final = 0.128832 2.0308e-11 Final line search alpha, max atom move = 0.5 1.0154e-11 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5058 | 4.5058 | 4.5058 | 0.0 | 96.18 Neigh | 0.037866 | 0.037866 | 0.037866 | 0.0 | 0.81 Comm | 0.03729 | 0.03729 | 0.03729 | 0.0 | 0.80 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.02 Other | | 0.103 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1154609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154609 -13.461233 -13.461233 -14.01534 -0.07770064 -0.081371881 -41.886948 -13.461233 0 1154700 -13.462309 -13.462309 -0.7504217 -1.3165319 -2.304329 1.3695959 -13.462309 0 1154800 -13.462358 -13.462358 -0.046780058 0.10384918 -0.24125162 -0.0029377386 -13.462358 0 1154900 -13.462358 -13.462358 0.015433494 0.01580303 0.019858238 0.010639215 -13.462358 0 1155000 -13.462358 -13.462358 -0.00081638995 -0.0017245945 -0.00047593691 -0.00024863838 -13.462358 0 1155100 -13.462358 -13.462358 9.4278062e-05 0.00013419808 5.6175129e-05 9.2460971e-05 -13.462358 0 1155200 -13.462358 -13.462358 -1.7471547e-05 -2.1270197e-05 -8.1067063e-06 -2.3037738e-05 -13.462358 0 1155215 -13.462358 -13.462358 9.648037e-06 1.2132577e-05 2.8026771e-06 1.4008857e-05 -13.462358 0 Loop time of 3.98792 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4612334455 -13.4623584004 -13.4623584004 Force two-norm initial, final = 0.138682 6.14941e-08 Force max component initial, final = 0.136029 4.54965e-08 Final line search alpha, max atom move = 1 4.54965e-08 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8026 | 3.8026 | 3.8026 | 0.0 | 95.35 Neigh | 0.064027 | 0.064027 | 0.064027 | 0.0 | 1.61 Comm | 0.034037 | 0.034037 | 0.034037 | 0.0 | 0.85 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.02 Other | | 0.08642 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 68 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 : 1155215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155215 -13.471401 -13.471401 -14.339359 -1.3838167 0.63354565 -42.267806 -13.471401 0 1155300 -13.472553 -13.472553 -0.86182189 -1.1739503 0.77160579 -2.1831212 -13.472553 0 1155400 -13.472563 -13.472563 0.054028937 0.14394589 -0.00091656784 0.019057494 -13.472563 0 1155500 -13.472563 -13.472563 0.012165086 0.0034125876 0.031366542 0.0017161269 -13.472563 0 1155600 -13.472563 -13.472563 0.0052653236 0.004654956 0.0040197303 0.0071212845 -13.472563 0 1155700 -13.472563 -13.472563 0.015806085 0.010625549 0.0086872837 0.028105423 -13.472563 0 1155800 -13.472563 -13.472563 0.00033470888 0.00029096751 0.000292401 0.00042075814 -13.472563 0 1155900 -13.472563 -13.472563 0.00022232484 -0.00020612545 0.00033475947 0.00053834051 -13.472563 0 1156000 -13.472563 -13.472563 1.0985073e-05 3.1806163e-05 2.0400843e-05 -1.9251787e-05 -13.472563 0 1156100 -13.472563 -13.472563 4.3101658e-07 5.4109389e-07 2.734274e-07 4.7852846e-07 -13.472563 0 1156200 -13.472563 -13.472563 6.9644439e-13 1.6345698e-11 -7.0441573e-11 5.6185208e-11 -13.472563 0 1156208 -13.472563 -13.472563 7.992699e-11 3.4060519e-11 2.2246024e-13 2.0549799e-10 -13.472563 0 Loop time of 6.43054 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4714008379 -13.4725629889 -13.4725629889 Force two-norm initial, final = 0.140019 1.00898e-12 Force max component initial, final = 0.137186 6.67024e-13 Final line search alpha, max atom move = 1 6.67024e-13 Iterations, force evaluations = 993 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1927 | 6.1927 | 6.1927 | 0.0 | 96.30 Neigh | 0.047467 | 0.047467 | 0.047467 | 0.0 | 0.74 Comm | 0.050025 | 0.050025 | 0.050025 | 0.0 | 0.78 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.02 Other | | 0.139 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1156208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156208 -13.481266 -13.481266 -13.577517 -3.0651976 1.6484499 -39.315803 -13.481266 0 1156300 -13.482283 -13.482283 -0.27337623 0.057140253 -0.50849841 -0.36877053 -13.482283 0 1156400 -13.482287 -13.482287 -0.035448396 -0.36878748 0.1243776 0.13806469 -13.482287 0 1156500 -13.482287 -13.482287 0.025766361 0.01986865 0.017842665 0.039587768 -13.482287 0 1156600 -13.482287 -13.482287 -0.004298031 -0.0011152636 -0.0056697369 -0.0061090926 -13.482287 0 1156700 -13.482287 -13.482287 -0.00012966346 -0.0001345674 -0.00020057679 -5.3846184e-05 -13.482287 0 1156800 -13.482287 -13.482287 -1.4466429e-05 -9.0606235e-05 -5.5230453e-05 0.0001024374 -13.482287 0 1156900 -13.482287 -13.482287 5.101053e-07 -1.0939515e-06 -4.8556479e-07 3.1098321e-06 -13.482287 0 1156965 -13.482287 -13.482287 -8.497648e-07 4.4633894e-07 -1.3714954e-06 -1.6241379e-06 -13.482287 0 Loop time of 4.99967 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4812656787 -13.4822872409 -13.4822872409 Force two-norm initial, final = 0.130677 7.10159e-09 Force max component initial, final = 0.127532 5.26884e-09 Final line search alpha, max atom move = 1 5.26884e-09 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8145 | 4.8145 | 4.8145 | 0.0 | 96.30 Neigh | 0.036875 | 0.036875 | 0.036875 | 0.0 | 0.74 Comm | 0.038602 | 0.038602 | 0.038602 | 0.0 | 0.77 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.02 Other | | 0.1087 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1156965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156965 -13.489674 -13.489674 -11.424566 -5.028242 3.1635251 -32.40898 -13.489674 0 1157000 -13.490322 -13.490322 0.67871896 3.2755861 3.0026855 -4.2421147 -13.490322 0 1157100 -13.490367 -13.490367 0.32608392 0.35183197 0.20457264 0.42184716 -13.490367 0 1157200 -13.490368 -13.490368 -0.06359285 -0.26305782 -0.13781868 0.21009794 -13.490368 0 1157300 -13.49037 -13.49037 -0.030289251 0.097961619 0.013935198 -0.20276457 -13.49037 0 1157400 -13.490371 -13.490371 -0.02182421 0.044366076 -0.069159698 -0.040679009 -13.490371 0 1157500 -13.490371 -13.490371 -0.00065910159 0.0001973614 -0.00055108734 -0.0016235788 -13.490371 0 1157512 -13.490371 -13.490371 -0.00017819682 0.0012828518 -3.8578322e-05 -0.001778864 -13.490371 0 Loop time of 3.59442 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4896742389 -13.4903709672 -13.4903709672 Force two-norm initial, final = 0.109046 7.57419e-06 Force max component initial, final = 0.105073 5.7678e-06 Final line search alpha, max atom move = 1 5.7678e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4446 | 3.4446 | 3.4446 | 0.0 | 95.83 Neigh | 0.04226 | 0.04226 | 0.04226 | 0.0 | 1.18 Comm | 0.028873 | 0.028873 | 0.028873 | 0.0 | 0.80 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.02 Other | | 0.07792 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 Neighbor list builds = 46 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 : 1157512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157512 -13.495304 -13.495304 -7.4678253 -6.7121708 5.1696996 -20.861005 -13.495304 0 1157600 -13.495589 -13.495589 0.2625927 -0.68956015 0.97893605 0.4984022 -13.495589 0 1157700 -13.49559 -13.49559 -0.0020513758 0.0056121177 2.5797117e-05 -0.011792042 -13.49559 0 1157800 -13.49559 -13.49559 -0.0067802313 -0.03481746 -0.019638588 0.034115354 -13.49559 0 1157900 -13.495591 -13.495591 -0.0061202078 -0.0041230165 -0.012182321 -0.0020552855 -13.495591 0 1158000 -13.495591 -13.495591 -0.00029889542 -0.00051166169 0.00018149006 -0.00056651464 -13.495591 0 1158100 -13.495591 -13.495591 -0.00022170823 -0.00035389891 -0.00025433633 -5.6889447e-05 -13.495591 0 1158200 -13.495591 -13.495591 -8.4835448e-06 -8.0360706e-06 3.0217638e-06 -2.0436327e-05 -13.495591 0 1158228 -13.495591 -13.495591 -1.9262509e-10 1.5403937e-08 -1.1984052e-08 -3.9977605e-09 -13.495591 0 Loop time of 4.66022 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4953042639 -13.4955905319 -13.4955905319 Force two-norm initial, final = 0.0743731 1.56202e-09 Force max component initial, final = 0.0676054 3.30017e-10 Final line search alpha, max atom move = 0.5 1.65008e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4969 | 4.4969 | 4.4969 | 0.0 | 96.49 Neigh | 0.024287 | 0.024287 | 0.024287 | 0.0 | 0.52 Comm | 0.035955 | 0.035955 | 0.035955 | 0.0 | 0.77 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.02 Other | | 0.1022 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158228 -13.497192 -13.497192 -2.7199616 -8.3440918 6.9399047 -6.7556976 -13.497192 0 1158300 -13.497223 -13.497223 -0.25440228 -0.14330609 -0.34161022 -0.27829051 -13.497223 0 1158400 -13.497224 -13.497224 -0.03729257 -0.13276164 -0.021095078 0.041979012 -13.497224 0 1158500 -13.497224 -13.497224 0.06640012 0.083563069 0.0019544479 0.11368284 -13.497224 0 1158600 -13.497224 -13.497224 -0.013802258 -0.023060134 -0.011761079 -0.0065855616 -13.497224 0 1158700 -13.497224 -13.497224 -0.01508552 -0.011799414 -0.010862706 -0.022594438 -13.497224 0 1158800 -13.497224 -13.497224 -0.0023352056 0.0034757657 -0.0088409629 -0.0016404195 -13.497224 0 1158900 -13.497224 -13.497224 -6.026731e-06 -3.0581107e-05 -1.6098537e-05 2.8599451e-05 -13.497224 0 1158939 -13.497224 -13.497224 8.5082794e-09 5.0538463e-06 2.2482992e-06 -7.2766207e-06 -13.497224 0 Loop time of 4.65456 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4971922057 -13.4972237951 -13.4972237951 Force two-norm initial, final = 0.0416691 3.1557e-08 Force max component initial, final = 0.0270344 2.35761e-08 Final line search alpha, max atom move = 0.5 1.17881e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5118 | 4.5118 | 4.5118 | 0.0 | 96.93 Neigh | 0.005271 | 0.005271 | 0.005271 | 0.0 | 0.11 Comm | 0.034661 | 0.034661 | 0.034661 | 0.0 | 0.74 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.02 Other | | 0.1018 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48307 ave 48307 max 48307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48307 Ave neighs/atom = 416.44 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 : 1158939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158939 -13.495466 -13.495466 2.4081771 -8.7163324 8.4503417 7.4905221 -13.495466 0 1159000 -13.495505 -13.495505 0.088142255 0.10901969 -0.0001689841 0.15557606 -13.495505 0 1159100 -13.495506 -13.495506 -0.17057007 -0.18429861 -0.080696591 -0.246715 -13.495506 0 1159200 -13.495506 -13.495506 0.01351623 -0.02111249 0.00050621005 0.061154969 -13.495506 0 1159300 -13.495506 -13.495506 -0.00667262 -0.0061407145 -0.0072630577 -0.0066140877 -13.495506 0 1159400 -13.495506 -13.495506 -0.010121203 -0.027130295 -0.010063092 0.0068297786 -13.495506 0 1159500 -13.495506 -13.495506 -0.003801707 -0.0065383929 -0.0046232494 -0.00024347883 -13.495506 0 1159600 -13.495506 -13.495506 -0.002414851 -0.0016652667 -0.0028648836 -0.0027144027 -13.495506 0 1159700 -13.495506 -13.495506 -0.001071736 0.00049345102 -0.0014900151 -0.002218644 -13.495506 0 1159800 -13.495506 -13.495506 8.9465953e-06 4.7650534e-05 -4.8652818e-05 2.784207e-05 -13.495506 0 1159900 -13.495506 -13.495506 3.4069029e-06 1.7652174e-05 -2.4618066e-06 -4.9696586e-06 -13.495506 0 1160000 -13.495506 -13.495506 1.9263135e-10 -1.2065349e-06 1.0438669e-06 1.6324593e-07 -13.495506 0 1160100 -13.495506 -13.495506 -1.0213831e-07 6.5717305e-08 -6.4446075e-07 2.723285e-07 -13.495506 0 1160200 -13.495506 -13.495506 -1.0371789e-10 -1.4375076e-10 -1.7122667e-10 3.8237497e-12 -13.495506 0 1160264 -13.495506 -13.495506 1.367e-11 2.1509547e-11 5.0377086e-11 -3.0876634e-11 -13.495506 0 Loop time of 8.47978 on 1 procs for 1325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.495466252 -13.4955064788 -13.4955064788 Force two-norm initial, final = 0.0465139 2.54422e-13 Force max component initial, final = 0.028238 1.63188e-13 Final line search alpha, max atom move = 1 1.63188e-13 Iterations, force evaluations = 1325 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2236 | 8.2236 | 8.2236 | 0.0 | 96.98 Neigh | 0.0053685 | 0.0053685 | 0.0053685 | 0.0 | 0.06 Comm | 0.06302 | 0.06302 | 0.06302 | 0.0 | 0.74 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.02 Other | | 0.186 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 1160264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160264 -13.491237 -13.491237 6.5459501 -8.1154357 9.0688903 18.684396 -13.491237 0 1160300 -13.491422 -13.491422 0.73844403 0.470616 0.86116495 0.88355112 -13.491422 0 1160400 -13.491436 -13.491436 0.057134891 0.049264034 -0.0012633766 0.12340401 -13.491436 0 1160500 -13.491437 -13.491437 -0.0033404717 -0.029230809 0.025593787 -0.0063843938 -13.491437 0 1160600 -13.491437 -13.491437 0.00044705271 0.00018812575 0.00059503177 0.00055800062 -13.491437 0 1160700 -13.491437 -13.491437 -0.00078931525 -0.0011536508 -0.00031922643 -0.00089506853 -13.491437 0 1160800 -13.491437 -13.491437 7.3358248e-06 5.0826297e-05 -2.6909537e-05 -1.9092856e-06 -13.491437 0 1160900 -13.491437 -13.491437 4.9008119e-06 6.6849727e-06 4.9485571e-06 3.068906e-06 -13.491437 0 1160973 -13.491437 -13.491437 1.3272477e-10 9.8910829e-09 -8.9173105e-09 -5.7559809e-10 -13.491437 0 Loop time of 4.63724 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4912371233 -13.4914365082 -13.4914365082 Force two-norm initial, final = 0.0733443 9.38367e-11 Force max component initial, final = 0.0605359 3.20596e-11 Final line search alpha, max atom move = 0.5 1.60298e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4889 | 4.4889 | 4.4889 | 0.0 | 96.80 Neigh | 0.011706 | 0.011706 | 0.011706 | 0.0 | 0.25 Comm | 0.034712 | 0.034712 | 0.034712 | 0.0 | 0.75 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.02 Other | | 0.1009 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 1160973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160973 -13.485857 -13.485857 8.6892784 -7.2104372 8.7395905 24.538682 -13.485857 0 1161000 -13.486154 -13.486154 -0.60595143 -1.1014545 -0.28384594 -0.43255386 -13.486154 0 1161100 -13.48618 -13.48618 0.41652556 0.45589135 0.46297619 0.33070913 -13.48618 0 1161200 -13.486181 -13.486181 0.089141536 0.11285506 -0.025804215 0.18037376 -13.486181 0 1161300 -13.486182 -13.486182 0.0073566961 0.12139412 -0.037505803 -0.06181823 -13.486182 0 1161400 -13.486185 -13.486185 0.019276848 -0.040169763 0.025522597 0.072477709 -13.486185 0 1161500 -13.486185 -13.486185 -0.010514897 -0.012120103 -0.010614795 -0.0088097929 -13.486185 0 1161600 -13.486185 -13.486185 0.0059948422 0.026113781 0.01744197 -0.025571224 -13.486185 0 1161700 -13.486185 -13.486185 -0.00032758924 -0.00095980661 -0.0006522577 0.00062929658 -13.486185 0 1161754 -13.486185 -13.486185 0.00024535141 0.00014098551 0.0002917578 0.00030331093 -13.486185 0 Loop time of 5.08582 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 = -13.4858571307 -13.486185311 -13.486185311 Force two-norm initial, final = 0.0891263 2.00857e-06 Force max component initial, final = 0.0795192 9.82835e-07 Final line search alpha, max atom move = 1 9.82835e-07 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9068 | 4.9068 | 4.9068 | 0.0 | 96.48 Neigh | 0.02704 | 0.02704 | 0.02704 | 0.0 | 0.53 Comm | 0.039305 | 0.039305 | 0.039305 | 0.0 | 0.77 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.02 Other | | 0.1117 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1161754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161754 -13.480368 -13.480368 8.8391774 -6.2902655 7.8142624 24.993535 -13.480368 0 1161800 -13.480705 -13.480705 -0.36896729 -0.32036498 -0.084794653 -0.70174223 -13.480705 0 1161900 -13.48072 -13.48072 -0.088232072 -0.054300842 -0.21762035 0.0072249743 -13.48072 0 1162000 -13.48072 -13.48072 0.00086923831 -0.0087140466 0.015158734 -0.0038369729 -13.48072 0 1162100 -13.48072 -13.48072 0.018051803 0.019446063 0.022629439 0.012079906 -13.48072 0 1162200 -13.48072 -13.48072 0.00059071755 0.00074383736 0.0010125191 1.5796242e-05 -13.48072 0 1162271 -13.48072 -13.48072 -0.00015063464 0.00011945424 -8.2880036e-05 -0.00048847812 -13.48072 0 Loop time of 3.40175 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4803684114 -13.4807196805 -13.4807196805 Force two-norm initial, final = 0.0889764 1.65446e-06 Force max component initial, final = 0.0810148 1.58328e-06 Final line search alpha, max atom move = 1 1.58328e-06 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2869 | 3.2869 | 3.2869 | 0.0 | 96.62 Neigh | 0.014748 | 0.014748 | 0.014748 | 0.0 | 0.43 Comm | 0.025546 | 0.025546 | 0.025546 | 0.0 | 0.75 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.02 Other | | 0.07387 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1162271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162271 -13.475379 -13.475379 8.0533525 -5.301132 6.4284232 23.032766 -13.475379 0 1162300 -13.475652 -13.475652 -1.1089905 -3.3154135 3.803491 -3.8150489 -13.475652 0 1162400 -13.475677 -13.475677 0.21671943 0.46125051 -0.1013304 0.29023819 -13.475677 0 1162500 -13.475677 -13.475677 -0.025710625 -0.0013664652 -0.016099941 -0.05966547 -13.475677 0 1162600 -13.475678 -13.475678 -0.0012201032 0.015669273 0.0011592726 -0.020488855 -13.475678 0 1162700 -13.475678 -13.475678 0.01304306 0.014815589 0.0087788379 0.015534754 -13.475678 0 1162800 -13.475678 -13.475678 7.9423439e-05 0.00011194751 4.569715e-05 8.0625658e-05 -13.475678 0 1162900 -13.475678 -13.475678 3.1620157e-07 3.2431943e-07 2.5821508e-07 3.6607021e-07 -13.475678 0 1162985 -13.475678 -13.475678 5.0849314e-10 3.8892106e-10 1.0543813e-09 8.2177067e-11 -13.475678 0 Loop time of 4.58749 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4753791733 -13.4756775592 -13.4756775592 Force two-norm initial, final = 0.0809797 4.55234e-11 Force max component initial, final = 0.0746802 1.23041e-11 Final line search alpha, max atom move = 0.5 6.15206e-12 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.435 | 4.435 | 4.435 | 0.0 | 96.68 Neigh | 0.017484 | 0.017484 | 0.017484 | 0.0 | 0.38 Comm | 0.034548 | 0.034548 | 0.034548 | 0.0 | 0.75 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.02 Other | | 0.09952 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1162985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162985 -13.471239 -13.471239 6.976171 -3.8752536 5.244308 19.559459 -13.471239 0 1163000 -13.47141 -13.47141 -0.45550357 -0.54847489 -0.80147846 -0.016557349 -13.47141 0 1163100 -13.47145 -13.47145 -0.047758465 -0.14258285 -0.041336489 0.040643943 -13.47145 0 1163200 -13.471451 -13.471451 -0.01784907 -0.0041526603 -0.018363898 -0.031030651 -13.471451 0 1163300 -13.471451 -13.471451 -0.0054215819 -0.0017500423 -0.009066311 -0.0054483923 -13.471451 0 1163400 -13.471451 -13.471451 -0.00045681972 -0.00029244979 -0.00082614012 -0.00025186925 -13.471451 0 1163500 -13.471451 -13.471451 2.6534915e-05 0.00010818779 4.7738637e-05 -7.6321681e-05 -13.471451 0 1163600 -13.471451 -13.471451 3.529313e-06 -3.3009367e-06 7.3623134e-07 1.3152644e-05 -13.471451 0 1163691 -13.471451 -13.471451 -3.9868725e-11 1.0764303e-11 -2.3836706e-10 1.0799659e-10 -13.471451 0 Loop time of 4.57087 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4712385882 -13.4714507751 -13.4714507751 Force two-norm initial, final = 0.0681711 1.14937e-10 Force max component initial, final = 0.0634355 1.94044e-11 Final line search alpha, max atom move = 0.5 9.70221e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4187 | 4.4187 | 4.4187 | 0.0 | 96.67 Neigh | 0.01807 | 0.01807 | 0.01807 | 0.0 | 0.40 Comm | 0.034421 | 0.034421 | 0.034421 | 0.0 | 0.75 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.02 Other | | 0.09873 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1163691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163691 -13.468106 -13.468106 5.3036216 -2.946414 3.7644384 15.09284 -13.468106 0 1163700 -13.46819 -13.46819 2.1704565 3.8826454 0.37645466 2.2522694 -13.46819 0 1163800 -13.46823 -13.46823 -0.0044853792 -0.01741955 -0.012734554 0.016697966 -13.46823 0 1163900 -13.46823 -13.46823 0.037840637 0.074289869 0.015168765 0.024063276 -13.46823 0 1164000 -13.46823 -13.46823 0.00045192411 -0.00035204562 0.00067409745 0.0010337205 -13.46823 0 1164100 -13.46823 -13.46823 -0.0040922516 -0.0034548715 -0.0055154598 -0.0033064236 -13.46823 0 1164200 -13.46823 -13.46823 -3.6979117e-05 0.0001190699 -2.2224125e-06 -0.00022778483 -13.46823 0 1164288 -13.46823 -13.46823 -4.1157915e-05 -1.6898061e-05 -3.925284e-05 -6.7322845e-05 -13.46823 0 Loop time of 3.9931 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.46810552 -13.4682298626 -13.4682298626 Force two-norm initial, final = 0.0523302 2.60414e-07 Force max component initial, final = 0.0489606 2.18389e-07 Final line search alpha, max atom move = 1 2.18389e-07 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.86 | 3.86 | 3.86 | 0.0 | 96.67 Neigh | 0.014307 | 0.014307 | 0.014307 | 0.0 | 0.36 Comm | 0.030335 | 0.030335 | 0.030335 | 0.0 | 0.76 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.02 Other | | 0.08759 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1164288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164288 -13.466061 -13.466061 3.4996568 -1.8141902 2.4036932 9.9094673 -13.466061 0 1164300 -13.466104 -13.466104 -0.53973014 -0.52798002 -0.67053969 -0.4206707 -13.466104 0 1164400 -13.466115 -13.466115 -0.1001383 -0.14222053 -0.11661722 -0.041577142 -13.466115 0 1164500 -13.466115 -13.466115 0.065569571 0.077365459 0.067952796 0.051390458 -13.466115 0 1164600 -13.466115 -13.466115 -0.078971922 -0.080806484 -0.078980761 -0.077128523 -13.466115 0 1164700 -13.466115 -13.466115 -0.0070484296 -0.017551186 0.011862049 -0.015456152 -13.466115 0 1164800 -13.466115 -13.466115 -0.0019011165 -0.00080744221 -0.0030793685 -0.0018165387 -13.466115 0 1164900 -13.466115 -13.466115 -0.00018751195 -0.00068468646 0.00019804649 -7.589589e-05 -13.466115 0 1165000 -13.466115 -13.466115 -5.7138434e-07 5.481156e-06 1.1973638e-06 -8.3926728e-06 -13.466115 0 1165005 -13.466115 -13.466115 2.3303374e-07 9.3504357e-08 5.0633994e-07 9.9256915e-08 -13.466115 0 Loop time of 4.73815 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.466061242 -13.4661151856 -13.4661151856 Force two-norm initial, final = 0.0342348 4.00775e-08 Force max component initial, final = 0.0321517 7.09292e-09 Final line search alpha, max atom move = 0.5 3.54646e-09 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5871 | 4.5871 | 4.5871 | 0.0 | 96.81 Neigh | 0.010614 | 0.010614 | 0.010614 | 0.0 | 0.22 Comm | 0.03563 | 0.03563 | 0.03563 | 0.0 | 0.75 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.02 Other | | 0.1038 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1165005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165005 -13.465144 -13.465144 1.6391302 -1.0013894 1.3025843 4.6161958 -13.465144 0 1165100 -13.465155 -13.465155 -0.0091468494 0.078610962 -0.26433922 0.15828771 -13.465155 0 1165200 -13.465155 -13.465155 0.012087397 0.01291735 0.013743179 0.0096016606 -13.465155 0 1165300 -13.465155 -13.465155 -0.00019740483 -0.00031679005 -3.1451874e-05 -0.00024397256 -13.465155 0 1165359 -13.465155 -13.465155 9.7062971e-07 2.2106897e-05 -4.4259309e-05 2.5064301e-05 -13.465155 0 Loop time of 2.23664 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.465144001 -13.465155482 -13.465155482 Force two-norm initial, final = 0.0161749 2.11786e-07 Force max component initial, final = 0.0149793 1.43626e-07 Final line search alpha, max atom move = 0.5 7.18128e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1667 | 2.1667 | 2.1667 | 0.0 | 96.87 Neigh | 0.0035119 | 0.0035119 | 0.0035119 | 0.0 | 0.16 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 0.75 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.02 Other | | 0.04923 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1165359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165359 -13.465366 -13.465366 -0.28201441 0.26381151 -0.21054058 -0.89931416 -13.465366 0 1165400 -13.465367 -13.465367 -0.014486269 -0.055757733 -0.039129804 0.05142873 -13.465367 0 1165500 -13.465367 -13.465367 0.010378574 0.0029583367 -0.00097510984 0.029152494 -13.465367 0 1165600 -13.465367 -13.465367 0.00091102596 0.00072573022 0.00090565904 0.0011016886 -13.465367 0 1165700 -13.465367 -13.465367 0.0026041231 0.0038637572 0.0036189589 0.00032965336 -13.465367 0 1165724 -13.465367 -13.465367 1.1629643e-06 -4.9673213e-05 6.3711581e-05 -1.0549475e-05 -13.465367 0 Loop time of 2.33772 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4653664495 -13.4653668918 -13.4653668918 Force two-norm initial, final = 0.00316975 8.07673e-07 Force max component initial, final = 0.00291839 2.0675e-07 Final line search alpha, max atom move = 0.5 1.03375e-07 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2685 | 2.2685 | 2.2685 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017426 | 0.017426 | 0.017426 | 0.0 | 0.75 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.02 Other | | 0.05137 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165724 -13.466721 -13.466721 -2.0420054 1.4014401 -1.4525396 -6.0749167 -13.466721 0 1165800 -13.466742 -13.466742 -0.118086 -0.047787416 -0.19111093 -0.11535964 -13.466742 0 1165900 -13.466742 -13.466742 0.0057262823 0.0018347141 0.00086515694 0.014478976 -13.466742 0 1166000 -13.466742 -13.466742 -0.0098942418 -0.0076904639 -0.0090166578 -0.012975604 -13.466742 0 1166100 -13.466742 -13.466742 0.0005428657 -0.00068838059 0.0007751809 0.0015417968 -13.466742 0 1166200 -13.466742 -13.466742 2.0995973e-05 9.5204486e-06 6.5942087e-06 4.6873263e-05 -13.466742 0 1166285 -13.466742 -13.466742 -6.0483298e-05 -0.00010581976 -0.0001097222 3.4092071e-05 -13.466742 0 Loop time of 3.62797 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4667207921 -13.4667421102 -13.4667421102 Force two-norm initial, final = 0.0211558 5.12176e-07 Force max component initial, final = 0.0197137 3.56036e-07 Final line search alpha, max atom move = 1 3.56036e-07 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5136 | 3.5136 | 3.5136 | 0.0 | 96.85 Neigh | 0.0069606 | 0.0069606 | 0.0069606 | 0.0 | 0.19 Comm | 0.0273 | 0.0273 | 0.0273 | 0.0 | 0.75 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.02 Other | | 0.07945 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166285 -13.469192 -13.469192 -3.9916039 1.9680554 -2.7197294 -11.223138 -13.469192 0 1166300 -13.469252 -13.469252 0.10643293 -0.57027304 -1.7731234 2.6626952 -13.469252 0 1166400 -13.469264 -13.469264 0.11108264 -0.1004409 -0.042939803 0.47662862 -13.469264 0 1166500 -13.469264 -13.469264 0.11935923 0.16493676 0.12607981 0.067061131 -13.469264 0 1166600 -13.469264 -13.469264 0.0010648506 0.00069644775 0.0012157559 0.0012823482 -13.469264 0 1166700 -13.469264 -13.469264 -0.0021308314 -0.0027945132 -0.0016194954 -0.0019784857 -13.469264 0 1166800 -13.469264 -13.469264 -0.00075004575 0.00090792447 -0.00040136417 -0.0027566976 -13.469264 0 1166900 -13.469264 -13.469264 0.00032058612 0.00093157507 0.00047549047 -0.00044530718 -13.469264 0 1167000 -13.469264 -13.469264 -0.00023227368 -0.00025170576 -0.00022146611 -0.00022364918 -13.469264 0 1167078 -13.469264 -13.469264 2.9792994e-06 -2.0080773e-06 -1.3460974e-06 1.2292073e-05 -13.469264 0 Loop time of 5.11796 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4691917133 -13.4692643983 -13.4692643983 Force two-norm initial, final = 0.0387057 4.77131e-08 Force max component initial, final = 0.0364174 3.98864e-08 Final line search alpha, max atom move = 0.5 1.99432e-08 Iterations, force evaluations = 793 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9582 | 4.9582 | 4.9582 | 0.0 | 96.88 Neigh | 0.010248 | 0.010248 | 0.010248 | 0.0 | 0.20 Comm | 0.037642 | 0.037642 | 0.037642 | 0.0 | 0.74 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.02 Other | | 0.1109 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167078 -13.472726 -13.472726 -5.3325251 3.0670179 -3.8423201 -15.222273 -13.472726 0 1167100 -13.472853 -13.472853 -1.8970944 -4.6465222 0.16712499 -1.2118859 -13.472853 0 1167200 -13.472868 -13.472868 -0.13486601 0.224931 -0.47760147 -0.15192755 -13.472868 0 1167300 -13.472869 -13.472869 -0.087768688 -0.15476735 0.10093586 -0.20947458 -13.472869 0 1167400 -13.47287 -13.47287 0.14162254 -0.0026544011 0.37879511 0.048726906 -13.47287 0 1167500 -13.47287 -13.47287 0.0072973822 0.0088736675 -0.0001970369 0.013215516 -13.47287 0 1167600 -13.47287 -13.47287 0.00064954706 0.0022328383 0.00054563374 -0.00082983088 -13.47287 0 1167700 -13.47287 -13.47287 2.2113906e-06 -1.4100685e-05 9.5575503e-07 1.9779102e-05 -13.47287 0 1167746 -13.47287 -13.47287 1.3451758e-05 8.7653798e-06 3.4322215e-06 2.8157672e-05 -13.47287 0 Loop time of 4.38142 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4727261448 -13.4728701719 -13.4728701719 Force two-norm initial, final = 0.0529063 9.6499e-08 Force max component initial, final = 0.0493868 9.13562e-08 Final line search alpha, max atom move = 1 9.13562e-08 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2366 | 4.2366 | 4.2366 | 0.0 | 96.69 Neigh | 0.01617 | 0.01617 | 0.01617 | 0.0 | 0.37 Comm | 0.032869 | 0.032869 | 0.032869 | 0.0 | 0.75 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.02 Other | | 0.09495 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 1167746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167746 -13.4772 -13.4772 -6.6662672 4.0216439 -5.0261827 -18.994263 -13.4772 0 1167800 -13.477419 -13.477419 -0.42503481 -1.0015266 0.69049228 -0.9640701 -13.477419 0 1167900 -13.477428 -13.477428 -0.21716358 -0.3839588 -0.10521656 -0.16231537 -13.477428 0 1168000 -13.477428 -13.477428 0.0025013885 -0.011873796 0.035397898 -0.016019936 -13.477428 0 1168100 -13.477428 -13.477428 -0.020159873 -0.021214272 -0.020055633 -0.019209713 -13.477428 0 1168200 -13.477428 -13.477428 -0.0012924931 -0.00043764092 0.002998213 -0.0064380513 -13.477428 0 1168300 -13.477428 -13.477428 0.0050164619 0.012698665 0.0081679382 -0.0058172173 -13.477428 0 1168381 -13.477428 -13.477428 0.00094197189 0.00068512998 0.00086130804 0.0012794776 -13.477428 0 Loop time of 4.14882 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4772004232 -13.47742794 -13.47742794 Force two-norm initial, final = 0.0663101 5.53943e-06 Force max component initial, final = 0.0616123 4.15042e-06 Final line search alpha, max atom move = 1 4.15042e-06 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0139 | 4.0139 | 4.0139 | 0.0 | 96.75 Neigh | 0.013523 | 0.013523 | 0.013523 | 0.0 | 0.33 Comm | 0.031035 | 0.031035 | 0.031035 | 0.0 | 0.75 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.02 Other | | 0.0896 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 1168381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168381 -13.482386 -13.482386 -7.7283798 4.9533887 -6.1986328 -21.939895 -13.482386 0 1168400 -13.482649 -13.482649 -1.3152827 0.4245467 -4.8051154 0.43472049 -13.482649 0 1168500 -13.482686 -13.482686 -0.0045529394 -0.05627258 0.16512895 -0.12251519 -13.482686 0 1168600 -13.482687 -13.482687 -0.076695922 -0.10884044 0.073191269 -0.19443859 -13.482687 0 1168700 -13.482687 -13.482687 -0.10094458 0.041422814 -0.19782845 -0.14642811 -13.482687 0 1168800 -13.482687 -13.482687 -0.0032436545 0.024118199 -0.016732575 -0.017116587 -13.482687 0 1168900 -13.482687 -13.482687 -3.5032678e-05 -0.0024629575 -3.13891e-05 0.0023892486 -13.482687 0 1169000 -13.482687 -13.482687 0.00047573748 0.0010822704 0.0012737469 -0.00092880492 -13.482687 0 1169100 -13.482687 -13.482687 -0.00067536546 -0.00054034826 -0.00070593473 -0.00077981341 -13.482687 0 1169200 -13.482687 -13.482687 2.0872006e-05 -2.6821516e-05 -1.9109691e-05 0.00010854723 -13.482687 0 1169300 -13.482687 -13.482687 6.381781e-05 -2.3223121e-05 0.00014715837 6.7518178e-05 -13.482687 0 1169400 -13.482687 -13.482687 -2.7469775e-05 1.0833241e-05 -7.0012001e-05 -2.3230564e-05 -13.482687 0 1169500 -13.482687 -13.482687 -6.8255077e-07 2.9572122e-06 -1.6255178e-05 1.1250313e-05 -13.482687 0 1169587 -13.482687 -13.482687 -7.9326931e-09 -1.1907917e-05 5.0969695e-06 6.7871495e-06 -13.482687 0 Loop time of 7.74081 on 1 procs for 1206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.482386075 -13.4826872896 -13.4826872896 Force two-norm initial, final = 0.077073 5.31863e-08 Force max component initial, final = 0.0711498 3.86016e-08 Final line search alpha, max atom move = 1 3.86016e-08 Iterations, force evaluations = 1206 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4821 | 7.4821 | 7.4821 | 0.0 | 96.66 Neigh | 0.027185 | 0.027185 | 0.027185 | 0.0 | 0.35 Comm | 0.059277 | 0.059277 | 0.059277 | 0.0 | 0.77 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.02 Other | | 0.1707 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 1169587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169587 -13.48787 -13.48787 -8.0261561 5.8393294 -7.2338975 -22.6839 -13.48787 0 1169600 -13.488139 -13.488139 -0.73508871 -0.4915866 -0.82771677 -0.88596275 -13.488139 0 1169700 -13.488197 -13.488197 0.023982106 0.13791163 -0.24992132 0.18395601 -13.488197 0 1169800 -13.488197 -13.488197 0.023677116 0.01187337 0.037779644 0.021378333 -13.488197 0 1169900 -13.488197 -13.488197 -0.010913307 0.13434177 -0.098335967 -0.068745719 -13.488197 0 1170000 -13.488198 -13.488198 -0.047863839 -0.089543527 -0.0037500016 -0.050297989 -13.488198 0 1170100 -13.488198 -13.488198 -0.0010012194 -0.00016642962 -0.0012021112 -0.0016351176 -13.488198 0 1170200 -13.488198 -13.488198 0.00085696572 0.0012287544 0.001813911 -0.00047176826 -13.488198 0 1170293 -13.488198 -13.488198 -4.3598414e-06 -8.0239601e-06 -2.8954745e-06 -2.1600894e-06 -13.488198 0 Loop time of 4.51074 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4878701805 -13.4881975235 -13.4881975235 Force two-norm initial, final = 0.0809403 9.34092e-07 Force max component initial, final = 0.073542 1.91397e-07 Final line search alpha, max atom move = 0.5 9.56987e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3476 | 4.3476 | 4.3476 | 0.0 | 96.38 Neigh | 0.028292 | 0.028292 | 0.028292 | 0.0 | 0.63 Comm | 0.035268 | 0.035268 | 0.035268 | 0.0 | 0.78 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.02 Other | | 0.09867 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 32 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 : 1170293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170293 -13.492934 -13.492934 -7.3143134 6.8742462 -7.9509814 -20.866205 -13.492934 0 1170300 -13.493113 -13.493113 -1.378254 -3.8863264 -3.1013174 2.8528817 -13.493113 0 1170400 -13.493208 -13.493208 0.36919759 0.45646489 0.19202476 0.45910311 -13.493208 0 1170500 -13.493208 -13.493208 0.025169363 -0.013794773 0.074767908 0.014534954 -13.493208 0 1170600 -13.493208 -13.493208 -0.0064836267 -0.014388038 -0.014027473 0.0089646306 -13.493208 0 1170700 -13.493208 -13.493208 0.041464092 0.050534482 0.023200781 0.050657012 -13.493208 0 1170800 -13.493208 -13.493208 0.0011616129 -0.014598855 -0.00080746589 0.018891159 -13.493208 0 1170900 -13.493208 -13.493208 -0.0027147111 -0.0032522347 -0.0033244762 -0.0015674224 -13.493208 0 1170999 -13.493208 -13.493208 -1.0160361e-08 -1.8335898e-07 3.2050335e-07 -1.6762545e-07 -13.493208 0 Loop time of 4.67505 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4929337786 -13.4932083548 -13.4932083548 Force two-norm initial, final = 0.0770057 1.02019e-07 Force max component initial, final = 0.06763 1.93713e-08 Final line search alpha, max atom move = 0.5 9.68563e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5078 | 4.5078 | 4.5078 | 0.0 | 96.42 Neigh | 0.027735 | 0.027735 | 0.027735 | 0.0 | 0.59 Comm | 0.036189 | 0.036189 | 0.036189 | 0.0 | 0.77 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.02 Other | | 0.1023 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 1170999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170999 -13.49651 -13.49651 -5.084623 7.6739096 -8.3011906 -14.626588 -13.49651 0 1171000 -13.49652 -13.49652 3.1290225 6.309508 1.2314406 1.8461189 -13.49652 0 1171100 -13.496642 -13.496642 -0.063187108 0.32278636 -0.077357191 -0.43499049 -13.496642 0 1171200 -13.496644 -13.496644 -0.016119895 -0.032460476 0.10162913 -0.11752834 -13.496644 0 1171300 -13.496645 -13.496645 -0.055530732 0.059905154 -0.046624083 -0.17987327 -13.496645 0 1171400 -13.496646 -13.496646 0.0070202712 0.0067361363 0.0068493467 0.0074753306 -13.496646 0 1171500 -13.496646 -13.496646 -0.0003760343 0.0010224999 -0.00050465946 -0.0016459433 -13.496646 0 1171600 -13.496646 -13.496646 -1.2047212e-05 -4.1288575e-05 1.9871214e-05 -1.4724275e-05 -13.496646 0 1171700 -13.496646 -13.496646 2.4006939e-07 5.592338e-07 5.2197565e-09 1.5575462e-07 -13.496646 0 1171705 -13.496646 -13.496646 1.1636779e-09 -2.1490147e-09 -9.4820484e-09 1.5122097e-08 -13.496646 0 Loop time of 4.54108 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4965101083 -13.4966464184 -13.4966464184 Force two-norm initial, final = 0.0606998 1.1004e-09 Force max component initial, final = 0.0473948 2.11382e-10 Final line search alpha, max atom move = 0.5 1.05691e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3906 | 4.3906 | 4.3906 | 0.0 | 96.69 Neigh | 0.015036 | 0.015036 | 0.015036 | 0.0 | 0.33 Comm | 0.03466 | 0.03466 | 0.03466 | 0.0 | 0.76 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.02 Other | | 0.09983 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 1171705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171705 -13.497322 -13.497322 -0.95510299 8.2087044 -7.9310668 -3.1429465 -13.497322 0 1171800 -13.497333 -13.497333 -0.088732052 -0.02764884 -0.084614685 -0.15393263 -13.497333 0 1171900 -13.497333 -13.497333 0.0014204051 -0.0017727242 -0.0009828362 0.0070167757 -13.497333 0 1172000 -13.497333 -13.497333 0.0072802828 0.0042169336 0.014067472 0.0035564424 -13.497333 0 1172100 -13.497333 -13.497333 0.00010357476 0.00020668787 0.0004213145 -0.0003172781 -13.497333 0 1172200 -13.497333 -13.497333 0.00011398784 0.00048633835 -7.642562e-05 -6.7949211e-05 -13.497333 0 1172300 -13.497333 -13.497333 1.8202407e-06 -1.0724288e-05 5.735894e-06 1.0449116e-05 -13.497333 0 1172400 -13.497333 -13.497333 2.9346387e-06 2.9408388e-06 6.004401e-06 -1.4132369e-07 -13.497333 0 1172411 -13.497333 -13.497333 2.7868474e-09 1.0894077e-09 4.3019022e-09 2.9692324e-09 -13.497333 0 Loop time of 4.58197 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4973217077 -13.4973329892 -13.4973329892 Force two-norm initial, final = 0.0384172 1.27957e-09 Force max component initial, final = 0.0265944 2.68388e-10 Final line search alpha, max atom move = 0.5 1.34194e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4433 | 4.4433 | 4.4433 | 0.0 | 96.97 Neigh | 0.0032179 | 0.0032179 | 0.0032179 | 0.0 | 0.07 Comm | 0.034029 | 0.034029 | 0.034029 | 0.0 | 0.74 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.02 Other | | 0.1005 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 1172411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172411 -13.494378 -13.494378 4.5558059 8.2032358 -6.7386015 12.202783 -13.494378 0 1172500 -13.494466 -13.494466 0.10932668 0.37535023 -0.010212604 -0.037157571 -13.494466 0 1172600 -13.494468 -13.494468 0.14936596 0.28704747 0.21283916 -0.051788751 -13.494468 0 1172700 -13.494468 -13.494468 0.10169586 0.19937352 0.02761978 0.078094266 -13.494468 0 1172800 -13.494469 -13.494469 -0.063055873 -0.091126296 -0.056746721 -0.041294604 -13.494469 0 1172900 -13.494469 -13.494469 0.013368733 0.013712815 -0.0032312218 0.029624607 -13.494469 0 1173000 -13.494469 -13.494469 0.0013658932 0.0023024251 0.011171802 -0.0093765475 -13.494469 0 1173100 -13.494469 -13.494469 -0.0031283061 -0.0040063546 -0.0040084247 -0.0013701391 -13.494469 0 1173200 -13.494469 -13.494469 -0.00080149229 0.00047208004 -0.00075678446 -0.0021197725 -13.494469 0 1173223 -13.494469 -13.494469 -0.00030897467 0.00010549422 0.00058910887 -0.0016215271 -13.494469 0 Loop time of 5.23016 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4943780941 -13.4944686793 -13.4944686793 Force two-norm initial, final = 0.0530724 5.6173e-06 Force max component initial, final = 0.0395331 5.25305e-06 Final line search alpha, max atom move = 1 5.25305e-06 Iterations, force evaluations = 812 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0689 | 5.0689 | 5.0689 | 0.0 | 96.92 Neigh | 0.005486 | 0.005486 | 0.005486 | 0.0 | 0.10 Comm | 0.039433 | 0.039433 | 0.039433 | 0.0 | 0.75 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.02 Other | | 0.1153 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173223 -13.487693 -13.487693 10.448425 7.4289795 -4.934548 28.850844 -13.487693 0 1173300 -13.488147 -13.488147 -0.30201566 -0.055556204 -0.51019449 -0.34029629 -13.488147 0 1173400 -13.488154 -13.488154 0.015747267 -0.011637992 0.035466948 0.023412847 -13.488154 0 1173500 -13.488154 -13.488154 -0.05868103 0.0072084406 -0.14347194 -0.039779588 -13.488154 0 1173600 -13.488154 -13.488154 -0.047530752 -0.061701161 -0.076281292 -0.0046098041 -13.488154 0 1173700 -13.488154 -13.488154 -0.0070817252 -0.00081187604 -0.0029187602 -0.017514539 -13.488154 0 1173800 -13.488154 -13.488154 6.7970712e-05 0.00014966444 0.00013699636 -8.2748663e-05 -13.488154 0 1173815 -13.488154 -13.488154 4.3765317e-05 0.0001246698 9.9215156e-05 -9.2589002e-05 -13.488154 0 Loop time of 3.82024 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4876933587 -13.488154458 -13.488154458 Force two-norm initial, final = 0.0998173 6.31689e-07 Force max component initial, final = 0.0934804 4.04064e-07 Final line search alpha, max atom move = 1 4.04064e-07 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6806 | 3.6806 | 3.6806 | 0.0 | 96.35 Neigh | 0.0264 | 0.0264 | 0.0264 | 0.0 | 0.69 Comm | 0.029524 | 0.029524 | 0.029524 | 0.0 | 0.77 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.02 Other | | 0.08292 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1173815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173815 -13.478418 -13.478418 14.833775 5.4023396 -3.1491714 42.248157 -13.478418 0 1173900 -13.479345 -13.479345 -0.051198428 1.083976 -1.2927013 0.055130023 -13.479345 0 1174000 -13.479352 -13.479352 0.013054427 0.047694297 0.031848615 -0.040379632 -13.479352 0 1174100 -13.479352 -13.479352 -0.0019846635 0.019760043 0.023158883 -0.048872916 -13.479352 0 1174200 -13.479352 -13.479352 0.0025549938 0.0027010573 0.0023876233 0.0025763008 -13.479352 0 1174300 -13.479352 -13.479352 -0.00054470297 -0.0022153003 -0.0036376611 0.0042188524 -13.479352 0 1174400 -13.479352 -13.479352 -0.00067262368 -0.0014988791 -0.0012312095 0.00071221755 -13.479352 0 1174500 -13.479352 -13.479352 -0.00081531222 -0.00092594481 -0.0011190389 -0.00040095292 -13.479352 0 1174600 -13.479352 -13.479352 0.00020274022 0.00013833166 0.00021077312 0.00025911588 -13.479352 0 1174700 -13.479352 -13.479352 5.2944071e-05 9.5539297e-05 -1.0302986e-05 7.3595902e-05 -13.479352 0 1174800 -13.479352 -13.479352 6.1137085e-05 1.7088742e-05 8.2109649e-05 8.4212864e-05 -13.479352 0 1174900 -13.479352 -13.479352 -2.9879867e-06 -2.1256388e-06 -2.3626425e-06 -4.4756786e-06 -13.479352 0 1175000 -13.479352 -13.479352 1.9347911e-07 -3.4394129e-07 7.9582473e-07 1.2855389e-07 -13.479352 0 1175100 -13.479352 -13.479352 3.989642e-08 -2.8876565e-09 7.2532643e-08 5.0044274e-08 -13.479352 0 1175117 -13.479352 -13.479352 1.2756869e-09 1.5561641e-10 2.5318145e-09 1.13963e-09 -13.479352 0 Loop time of 8.31596 on 1 procs for 1302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4784183325 -13.4793522348 -13.4793522348 Force two-norm initial, final = 0.141383 1.18961e-11 Force max component initial, final = 0.136933 8.20998e-12 Final line search alpha, max atom move = 1 8.20998e-12 Iterations, force evaluations = 1302 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0422 | 8.0422 | 8.0422 | 0.0 | 96.71 Neigh | 0.028929 | 0.028929 | 0.028929 | 0.0 | 0.35 Comm | 0.062445 | 0.062445 | 0.062445 | 0.0 | 0.75 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.02 Other | | 0.1807 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 1175117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175117 -13.468045 -13.468045 17.442904 3.3857785 -1.6087253 50.55166 -13.468045 0 1175200 -13.469287 -13.469287 0.14782331 0.18178157 0.27157964 -0.0098912847 -13.469287 0 1175300 -13.469314 -13.469314 0.16403808 0.32675674 -0.03502598 0.20038349 -13.469314 0 1175400 -13.469315 -13.469315 0.023472806 0.042384692 0.10843834 -0.080404617 -13.469315 0 1175500 -13.469315 -13.469315 0.073404238 0.071562156 0.077194028 0.071456531 -13.469315 0 1175600 -13.469315 -13.469315 0.04210764 0.04476588 0.030808897 0.050748142 -13.469315 0 1175700 -13.469315 -13.469315 0.003910377 0.0032818011 0.0083058438 0.00014348628 -13.469315 0 1175800 -13.469315 -13.469315 2.0573497e-05 0.0001633305 2.7059432e-05 -0.00012866944 -13.469315 0 1175833 -13.469315 -13.469315 8.7007353e-07 2.232779e-06 2.2866567e-07 1.4877596e-07 -13.469315 0 Loop time of 4.59176 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.46804473 -13.4693153271 -13.4693153271 Force two-norm initial, final = 0.167824 1.13384e-07 Force max component initial, final = 0.16392 3.04519e-08 Final line search alpha, max atom move = 0.5 1.52259e-08 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4042 | 4.4042 | 4.4042 | 0.0 | 95.92 Neigh | 0.049828 | 0.049828 | 0.049828 | 0.0 | 1.09 Comm | 0.037029 | 0.037029 | 0.037029 | 0.0 | 0.81 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.02 Other | | 0.09977 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 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 : 1175833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175833 -13.457763 -13.457763 17.897615 1.213766 -0.58201511 53.061093 -13.457763 0 1175900 -13.459099 -13.459099 1.6835297 0.0041021808 2.1879238 2.8585632 -13.459099 0 1176000 -13.459128 -13.459128 -0.26858952 -0.2482571 -0.56866912 0.011157676 -13.459128 0 1176100 -13.459128 -13.459128 -0.021535178 -0.1131405 -0.17573778 0.22427274 -13.459128 0 1176200 -13.459129 -13.459129 0.23722929 0.14507509 0.49292617 0.0736866 -13.459129 0 1176300 -13.459129 -13.459129 -0.0039640234 -0.0022340772 -0.0082970669 -0.0013609261 -13.459129 0 1176400 -13.459129 -13.459129 0.00048310344 0.00075881866 0.00066010409 3.0387577e-05 -13.459129 0 1176500 -13.459129 -13.459129 -1.5920104e-05 -0.00015446245 -7.5755266e-05 0.0001824574 -13.459129 0 1176600 -13.459129 -13.459129 -9.9581324e-07 -1.0377706e-06 -2.4569302e-06 5.0726104e-07 -13.459129 0 1176700 -13.459129 -13.459129 -1.729766e-06 -1.5197347e-06 -1.8360574e-06 -1.8335059e-06 -13.459129 0 1176800 -13.459129 -13.459129 -2.464084e-07 -1.421617e-07 -8.9173188e-08 -5.0789031e-07 -13.459129 0 1176888 -13.459129 -13.459129 1.2645599e-08 6.6739092e-09 6.4183326e-09 2.4844556e-08 -13.459129 0 Loop time of 6.9035 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4577630477 -13.4591289569 -13.4591289569 Force two-norm initial, final = 0.175747 1.0614e-10 Force max component initial, final = 0.17215 8.05994e-11 Final line search alpha, max atom move = 0.5 4.02997e-11 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6655 | 6.6655 | 6.6655 | 0.0 | 96.55 Neigh | 0.032166 | 0.032166 | 0.032166 | 0.0 | 0.47 Comm | 0.052985 | 0.052985 | 0.052985 | 0.0 | 0.77 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.02 Other | | 0.1515 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 1176888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176888 -13.44822 -13.44822 16.928993 -0.68263858 0.045000254 51.424618 -13.44822 0 1176900 -13.449244 -13.449244 -1.2031234 -0.95334531 -1.242482 -1.413543 -13.449244 0 1177000 -13.449469 -13.449469 0.95713577 0.58486446 0.36098263 1.9255602 -13.449469 0 1177100 -13.449486 -13.449486 0.022550547 0.12704587 -0.070560171 0.011165939 -13.449486 0 1177200 -13.449486 -13.449486 0.0043880663 0.0026296925 0.033457391 -0.022922885 -13.449486 0 1177300 -13.449486 -13.449486 -0.008147186 -0.0097070775 -0.0081761941 -0.0065582864 -13.449486 0 1177400 -13.449486 -13.449486 -0.00033730693 0.00012309407 -0.00021445677 -0.0009205581 -13.449486 0 1177500 -13.449486 -13.449486 -1.8886715e-05 -4.0085311e-05 -0.00010586576 8.9290921e-05 -13.449486 0 1177599 -13.449486 -13.449486 -2.124753e-07 5.2179348e-06 1.1247576e-05 -1.7102937e-05 -13.449486 0 Loop time of 4.61695 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4482204903 -13.4494863569 -13.4494863569 Force two-norm initial, final = 0.170299 7.79345e-08 Force max component initial, final = 0.166938 5.55178e-08 Final line search alpha, max atom move = 0.5 2.77589e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4319 | 4.4319 | 4.4319 | 0.0 | 95.99 Neigh | 0.045934 | 0.045934 | 0.045934 | 0.0 | 0.99 Comm | 0.037162 | 0.037162 | 0.037162 | 0.0 | 0.80 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.101 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1177599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177599 -13.439715 -13.439715 15.494994 -1.4143591 0.33607388 47.563267 -13.439715 0 1177600 -13.439772 -13.439772 -8.9896042 -11.450399 -10.613487 -4.9049262 -13.439772 0 1177700 -13.440784 -13.440784 0.017445958 -0.17868345 0.05271778 0.17830354 -13.440784 0 1177800 -13.440789 -13.440789 -0.019760122 -0.053793072 -0.068004137 0.062516842 -13.440789 0 1177900 -13.440789 -13.440789 -0.00051428849 -0.0023272079 -0.004104314 0.0048886565 -13.440789 0 1178000 -13.440789 -13.440789 -0.0022942715 -0.0030933777 -0.0013838182 -0.0024056186 -13.440789 0 1178100 -13.440789 -13.440789 -0.00025781497 -0.00044045669 0.00075461142 -0.0010875996 -13.440789 0 1178200 -13.440789 -13.440789 0.00060231091 0.00076655402 0.0012197719 -0.00017939316 -13.440789 0 1178300 -13.440789 -13.440789 0.00036156841 0.00014618806 0.00041903337 0.00051948379 -13.440789 0 1178316 -13.440789 -13.440789 -5.8753436e-09 -5.332114e-06 6.8164609e-06 -1.5019729e-06 -13.440789 0 Loop time of 4.6386 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4397151705 -13.44078872 -13.44078872 Force two-norm initial, final = 0.157553 1.24884e-07 Force max component initial, final = 0.154492 3.1236e-08 Final line search alpha, max atom move = 0.5 1.5618e-08 Iterations, force evaluations = 717 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4654 | 4.4654 | 4.4654 | 0.0 | 96.27 Neigh | 0.03359 | 0.03359 | 0.03359 | 0.0 | 0.72 Comm | 0.036412 | 0.036412 | 0.036412 | 0.0 | 0.78 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.02 Other | | 0.1022 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 1178316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178316 -13.44278 -13.44278 -3.222867 -0.73581529 1.0406114 -9.9733971 -13.44278 0 1178400 -13.442834 -13.442834 0.18689765 -0.15481378 0.73224846 -0.01674173 -13.442834 0 1178500 -13.442835 -13.442835 -0.11255388 -0.04455114 -0.16074823 -0.13236225 -13.442835 0 1178600 -13.442835 -13.442835 0.068371925 0.15285 -0.053084503 0.10535028 -13.442835 0 1178700 -13.442835 -13.442835 -0.029751549 -0.012548288 -0.0761728 -0.00053355988 -13.442835 0 1178800 -13.442835 -13.442835 -0.00044146602 -0.001050969 -0.0011119514 0.00083852236 -13.442835 0 1178900 -13.442835 -13.442835 -1.930262e-05 0.0031796728 0.00028584764 -0.0035234283 -13.442835 0 1179000 -13.442835 -13.442835 0.00031977178 -0.00024507936 -0.00024732311 0.0014517178 -13.442835 0 1179077 -13.442835 -13.442835 -2.2623945e-05 0.00019704142 -1.5564189e-05 -0.00024934906 -13.442835 0 Loop time of 4.94742 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4427798702 -13.4428354867 -13.4428354867 Force two-norm initial, final = 0.0332811 1.21004e-06 Force max component initial, final = 0.0324127 8.10367e-07 Final line search alpha, max atom move = 1 8.10367e-07 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.79 | 4.79 | 4.79 | 0.0 | 96.82 Neigh | 0.010161 | 0.010161 | 0.010161 | 0.0 | 0.21 Comm | 0.037211 | 0.037211 | 0.037211 | 0.0 | 0.75 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.02 Other | | 0.1091 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179077 -13.43441 -13.43441 13.567125 -2.0719201 0.80086252 41.972434 -13.43441 0 1179100 -13.43516 -13.43516 -8.9704835 -7.6211866 -12.252203 -7.0380611 -13.43516 0 1179200 -13.43524 -13.43524 0.095454228 0.087864249 0.10517319 0.093325246 -13.43524 0 1179300 -13.435244 -13.435244 -0.27965082 -0.38991952 -0.28700548 -0.16202747 -13.435244 0 1179400 -13.435245 -13.435245 0.11964892 -0.094796753 0.10689268 0.34685083 -13.435245 0 1179500 -13.435246 -13.435246 -0.015285651 -0.035849889 0.019011197 -0.02901826 -13.435246 0 1179600 -13.435246 -13.435246 -0.016300298 -0.012137411 -0.071839977 0.035076493 -13.435246 0 1179700 -13.435246 -13.435246 -0.013433022 -0.018212242 0.017580597 -0.039667421 -13.435246 0 1179800 -13.435246 -13.435246 -0.00025470779 -0.0052022737 0.0048217016 -0.00038355123 -13.435246 0 1179900 -13.435246 -13.435246 -0.00025117054 0.0006282074 -0.00053513288 -0.00084658615 -13.435246 0 1180000 -13.435246 -13.435246 -0.00015806394 -0.00028966897 -0.00031451048 0.00012998762 -13.435246 0 1180100 -13.435246 -13.435246 -9.7555544e-07 -1.7117103e-06 1.9014641e-07 -1.4051024e-06 -13.435246 0 1180134 -13.435246 -13.435246 9.096634e-10 1.7588212e-08 -1.9566829e-08 4.7076072e-09 -13.435246 0 Loop time of 6.77858 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4344095145 -13.4352459884 -13.4352459884 Force two-norm initial, final = 0.139156 1.42947e-09 Force max component initial, final = 0.136389 3.61732e-10 Final line search alpha, max atom move = 0.5 1.80866e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5318 | 6.5318 | 6.5318 | 0.0 | 96.36 Neigh | 0.043394 | 0.043394 | 0.043394 | 0.0 | 0.64 Comm | 0.053114 | 0.053114 | 0.053114 | 0.0 | 0.78 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.02 Other | | 0.1489 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1180134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180134 -13.428141 -13.428141 11.551266 -2.3090975 0.73123165 36.231665 -13.428141 0 1180200 -13.428744 -13.428744 -0.18414265 -0.31466271 -0.33108566 0.093320406 -13.428744 0 1180300 -13.428767 -13.428767 0.02037571 0.024804117 0.024079675 0.012243339 -13.428767 0 1180400 -13.428767 -13.428767 -0.029353056 -0.025906387 -0.0069384663 -0.055214316 -13.428767 0 1180500 -13.428768 -13.428768 -0.010008082 -0.012192213 -0.00221628 -0.015615752 -13.428768 0 1180600 -13.428768 -13.428768 -0.01355795 -0.024059919 0.023220192 -0.039834123 -13.428768 0 1180700 -13.428768 -13.428768 0.0053070456 0.0015767303 0.019326979 -0.0049825729 -13.428768 0 1180800 -13.428768 -13.428768 4.2472387e-05 3.8526417e-05 5.6110622e-05 3.2780122e-05 -13.428768 0 1180840 -13.428768 -13.428768 -8.1330101e-08 2.087938e-07 -4.9376046e-08 -4.0340806e-07 -13.428768 0 Loop time of 4.535 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4281411967 -13.4287675502 -13.4287675502 Force two-norm initial, final = 0.120223 6.71981e-08 Force max component initial, final = 0.117792 1.2377e-08 Final line search alpha, max atom move = 0.5 6.18848e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3685 | 4.3685 | 4.3685 | 0.0 | 96.33 Neigh | 0.030237 | 0.030237 | 0.030237 | 0.0 | 0.67 Comm | 0.035844 | 0.035844 | 0.035844 | 0.0 | 0.79 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.09945 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180840 -13.422963 -13.422963 9.4756165 -2.3893169 0.6440064 30.17216 -13.422963 0 1180900 -13.423384 -13.423384 0.32095304 0.52497082 -0.27925761 0.71714593 -13.423384 0 1181000 -13.423398 -13.423398 -0.099486884 -0.44533685 -0.19145338 0.33832958 -13.423398 0 1181100 -13.423399 -13.423399 0.15843157 0.20792389 0.041596319 0.2257745 -13.423399 0 1181200 -13.423401 -13.423401 -0.30651272 -0.25406825 -0.23760215 -0.42786777 -13.423401 0 1181300 -13.423402 -13.423402 -0.068667615 -0.11036427 -0.023986874 -0.071651704 -13.423402 0 1181400 -13.423402 -13.423402 -0.0095882194 -0.0050172446 0.021635763 -0.045383176 -13.423402 0 1181500 -13.423402 -13.423402 0.0060448036 0.013617104 0.0004964589 0.0040208475 -13.423402 0 1181600 -13.423402 -13.423402 0.0016194052 -0.0016657619 0.0077174614 -0.001193484 -13.423402 0 1181700 -13.423402 -13.423402 0.00014217583 0.00011034713 0.00018653491 0.00012964544 -13.423402 0 1181745 -13.423402 -13.423402 4.548463e-05 3.0357451e-05 5.2365357e-05 5.3731082e-05 -13.423402 0 Loop time of 5.86153 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4229626743 -13.4234015742 -13.4234015742 Force two-norm initial, final = 0.100233 2.6398e-07 Force max component initial, final = 0.0981347 1.74759e-07 Final line search alpha, max atom move = 1 1.74759e-07 Iterations, force evaluations = 905 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6603 | 5.6603 | 5.6603 | 0.0 | 96.57 Neigh | 0.028407 | 0.028407 | 0.028407 | 0.0 | 0.48 Comm | 0.044899 | 0.044899 | 0.044899 | 0.0 | 0.77 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.02 Other | | 0.1268 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1181745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181745 -13.418832 -13.418832 7.5552136 -1.9939152 0.45874618 24.20081 -13.418832 0 1181800 -13.419109 -13.419109 0.20831269 0.1534355 0.20523885 0.26626371 -13.419109 0 1181900 -13.419117 -13.419117 0.0027112854 -0.10167828 0.0074356279 0.10237651 -13.419117 0 1182000 -13.419117 -13.419117 -0.0023646159 -0.0017852135 0.00042859087 -0.0057372251 -13.419117 0 1182100 -13.419117 -13.419117 3.6327835e-07 -2.8793533e-05 -7.2431199e-06 3.7126488e-05 -13.419117 0 Loop time of 2.37908 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4188321134 -13.419117448 -13.419117448 Force two-norm initial, final = 0.0804131 5.20886e-07 Force max component initial, final = 0.078742 1.20799e-07 Final line search alpha, max atom move = 0.5 6.03993e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2875 | 2.2875 | 2.2875 | 0.0 | 96.15 Neigh | 0.020851 | 0.020851 | 0.020851 | 0.0 | 0.88 Comm | 0.018567 | 0.018567 | 0.018567 | 0.0 | 0.78 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.02 Other | | 0.05174 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1182100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182100 -13.415709 -13.415709 5.5357547 -1.8191671 0.31662849 18.109803 -13.415709 0 1182200 -13.415873 -13.415873 0.076795357 0.28837573 0.0289531 -0.086942759 -13.415873 0 1182300 -13.415874 -13.415874 0.0021369837 0.025800374 0.0046677902 -0.024057213 -13.415874 0 1182400 -13.415874 -13.415874 0.032576859 0.049609665 0.0013455006 0.046775413 -13.415874 0 1182500 -13.415874 -13.415874 5.7417926e-05 -0.00026159636 -0.00034677291 0.00078062305 -13.415874 0 1182600 -13.415874 -13.415874 -3.168699e-06 -3.038227e-06 -3.2189607e-06 -3.2489092e-06 -13.415874 0 1182700 -13.415874 -13.415874 1.1040834e-08 1.2459626e-08 1.0828079e-07 -8.7617915e-08 -13.415874 0 1182797 -13.415874 -13.415874 1.1647526e-11 -3.3609805e-11 8.7048696e-12 5.9847512e-11 -13.415874 0 Loop time of 4.5277 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.415709409 -13.4158737127 -13.4158737127 Force two-norm initial, final = 0.0602907 5.07587e-13 Force max component initial, final = 0.0589417 1.94785e-13 Final line search alpha, max atom move = 1 1.94785e-13 Iterations, force evaluations = 697 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3741 | 4.3741 | 4.3741 | 0.0 | 96.61 Neigh | 0.017669 | 0.017669 | 0.017669 | 0.0 | 0.39 Comm | 0.034826 | 0.034826 | 0.034826 | 0.0 | 0.77 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.02 Other | | 0.1001 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1182797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182797 -13.413557 -13.413557 3.7383438 -1.4354013 0.2564666 12.393966 -13.413557 0 1182800 -13.413563 -13.413563 2.4854962 1.2935007 0.92552218 5.2374658 -13.413563 0 1182900 -13.413635 -13.413635 0.018797274 0.036320395 0.0023348536 0.017736574 -13.413635 0 1183000 -13.413635 -13.413635 0.0031155631 0.0035239901 0.00080087197 0.0050218272 -13.413635 0 1183100 -13.413635 -13.413635 0.0011442579 -0.00087581528 0.0029133631 0.001395226 -13.413635 0 1183200 -13.413635 -13.413635 0.0025575226 0.0027235765 0.00090333961 0.0040456516 -13.413635 0 1183300 -13.413635 -13.413635 0.0005268908 0.00090622821 0.00041892013 0.00025552406 -13.413635 0 1183400 -13.413635 -13.413635 0.00015621726 0.00045670223 9.935601e-05 -8.7406471e-05 -13.413635 0 1183500 -13.413635 -13.413635 3.6790562e-05 -0.0001351522 0.00019085405 5.4669831e-05 -13.413635 0 1183503 -13.413635 -13.413635 4.4739399e-08 -4.1565322e-06 -6.5245154e-06 1.0815266e-05 -13.413635 0 Loop time of 4.63279 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4135568771 -13.4136354259 -13.4136354259 Force two-norm initial, final = 0.0413379 1.56612e-07 Force max component initial, final = 0.0403479 3.52085e-08 Final line search alpha, max atom move = 0.5 1.76042e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4841 | 4.4841 | 4.4841 | 0.0 | 96.79 Neigh | 0.010803 | 0.010803 | 0.010803 | 0.0 | 0.23 Comm | 0.034923 | 0.034923 | 0.034923 | 0.0 | 0.75 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.102 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1183503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183503 -13.41235 -13.41235 2.4351273 -0.43055993 0.39812617 7.3378157 -13.41235 0 1183600 -13.412377 -13.412377 0.0063286937 0.021621256 0.0049470498 -0.0075822251 -13.412377 0 1183700 -13.412377 -13.412377 0.0015294039 -0.0034037409 0.010284547 -0.0022925948 -13.412377 0 1183800 -13.412377 -13.412377 0.0022824988 0.0037278824 0.00092426573 0.0021953482 -13.412377 0 1183858 -13.412377 -13.412377 -2.9233367e-08 -7.2543657e-07 3.1656005e-07 3.2117642e-07 -13.412377 0 Loop time of 2.23737 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4123502421 -13.4123766341 -13.4123766341 Force two-norm initial, final = 0.0243533 8.82138e-08 Force max component initial, final = 0.0238916 2.18444e-08 Final line search alpha, max atom move = 0.5 1.09222e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1633 | 2.1633 | 2.1633 | 0.0 | 96.69 Neigh | 0.007529 | 0.007529 | 0.007529 | 0.0 | 0.34 Comm | 0.017149 | 0.017149 | 0.017149 | 0.0 | 0.77 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.02 Other | | 0.04899 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1183858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183858 -13.412069 -13.412069 0.60202119 -0.015617347 0.044561878 1.7771191 -13.412069 0 1183900 -13.412071 -13.412071 0.097678274 0.034622697 -0.011922211 0.27033433 -13.412071 0 1184000 -13.412071 -13.412071 -0.00037422849 -0.001152683 -0.0011692571 0.0011992545 -13.412071 0 1184100 -13.412071 -13.412071 0.0032330882 -0.00061047245 0.0036368569 0.0066728802 -13.412071 0 1184200 -13.412071 -13.412071 0.00014391384 0.00015992617 -0.00019340847 0.00046522383 -13.412071 0 1184300 -13.412071 -13.412071 -9.0004774e-05 -0.00025618355 -0.00019272527 0.0001788945 -13.412071 0 1184400 -13.412071 -13.412071 6.669678e-06 1.7955493e-05 1.1113478e-05 -9.0599375e-06 -13.412071 0 1184500 -13.412071 -13.412071 -4.4316882e-08 -2.8798492e-08 -4.40786e-07 3.3663385e-07 -13.412071 0 1184574 -13.412071 -13.412071 -1.3251096e-10 -6.1080591e-10 -7.6385073e-10 9.7712376e-10 -13.412071 0 Loop time of 4.66896 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4120693145 -13.4120709165 -13.4120709165 Force two-norm initial, final = 0.00588411 2.49057e-11 Force max component initial, final = 0.00578682 5.49769e-12 Final line search alpha, max atom move = 0.5 2.74885e-12 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5279 | 4.5279 | 4.5279 | 0.0 | 96.98 Neigh | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.05 Comm | 0.034694 | 0.034694 | 0.034694 | 0.0 | 0.74 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.02 Other | | 0.1032 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1184574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184574 -13.412706 -13.412706 -1.181331 0.19615603 -0.11152116 -3.628628 -13.412706 0 1184600 -13.412712 -13.412712 0.056821221 -0.23542446 0.04635984 0.35952828 -13.412712 0 1184700 -13.412713 -13.412713 -0.015652969 -0.018569118 -0.012610987 -0.015778801 -13.412713 0 1184800 -13.412713 -13.412713 -0.0005543912 0.003217031 -0.00075400114 -0.0041262035 -13.412713 0 1184900 -13.412713 -13.412713 -0.0012799636 -0.0022789925 -0.0019569642 0.00039606591 -13.412713 0 1184929 -13.412713 -13.412713 -6.1336016e-06 -5.0142506e-06 -8.4151101e-06 -4.9714442e-06 -13.412713 0 Loop time of 2.29601 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4127059714 -13.412712537 -13.412712537 Force two-norm initial, final = 0.0120243 7.48424e-07 Force max component initial, final = 0.0118162 1.62748e-07 Final line search alpha, max atom move = 0.5 8.13741e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2255 | 2.2255 | 2.2255 | 0.0 | 96.93 Neigh | 0.0023692 | 0.0023692 | 0.0023692 | 0.0 | 0.10 Comm | 0.017218 | 0.017218 | 0.017218 | 0.0 | 0.75 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.02 Other | | 0.05044 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184929 -13.414274 -13.414274 -2.584201 0.87337613 -0.13386137 -8.4921179 -13.414274 0 1185000 -13.414312 -13.414312 -0.11766606 -0.26160992 -0.047567151 -0.04382112 -13.414312 0 1185100 -13.414313 -13.414313 0.066117845 0.17430474 -0.0058185002 0.029867296 -13.414313 0 1185200 -13.414313 -13.414313 -0.0094093754 -0.027631233 -0.0081638767 0.0075669831 -13.414313 0 1185300 -13.414313 -13.414313 0.0078583269 0.022211051 0.023449811 -0.022085881 -13.414313 0 1185400 -13.414313 -13.414313 0.00024589698 0.0076044019 0.0044665882 -0.011333299 -13.414313 0 1185500 -13.414313 -13.414313 -0.00016578406 0.0001360873 4.2642755e-05 -0.00067608224 -13.414313 0 1185600 -13.414313 -13.414313 -8.5233492e-05 -7.0609955e-05 -5.0956365e-05 -0.00013413416 -13.414313 0 1185635 -13.414313 -13.414313 -3.3511513e-08 -2.2310871e-06 2.0969597e-06 3.3592895e-08 -13.414313 0 Loop time of 4.50053 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4142736252 -13.4143126181 -13.4143126181 Force two-norm initial, final = 0.0282746 9.84873e-08 Force max component initial, final = 0.0276521 1.91915e-08 Final line search alpha, max atom move = 0.5 9.59577e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3584 | 4.3584 | 4.3584 | 0.0 | 96.84 Neigh | 0.0071812 | 0.0071812 | 0.0071812 | 0.0 | 0.16 Comm | 0.034281 | 0.034281 | 0.034281 | 0.0 | 0.76 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.02 Other | | 0.09974 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185635 -13.416787 -13.416787 -4.2073657 1.1924273 -0.31144065 -13.503084 -13.416787 0 1185700 -13.416881 -13.416881 -0.12631721 -0.49205574 0.12957219 -0.016468077 -13.416881 0 1185800 -13.416884 -13.416884 0.17783011 0.71209333 0.011831126 -0.19043412 -13.416884 0 1185900 -13.416885 -13.416885 0.013196541 -0.0034001745 -0.11953102 0.16252082 -13.416885 0 1186000 -13.416887 -13.416887 0.00098784711 0.014359548 0.010587438 -0.021983444 -13.416887 0 1186100 -13.416887 -13.416887 0.0037719516 -0.0066481792 0.026226487 -0.0082624527 -13.416887 0 1186200 -13.416887 -13.416887 0.00022672859 0.0011830966 -0.00049989564 -3.0151567e-06 -13.416887 0 1186300 -13.416887 -13.416887 -0.00014694259 0.00029577415 -0.00048768695 -0.00024891496 -13.416887 0 1186341 -13.416887 -13.416887 -3.6167318e-07 -1.13449e-06 5.693055e-07 -5.1983504e-07 -13.416887 0 Loop time of 4.49718 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4167866358 -13.4168867048 -13.4168867048 Force two-norm initial, final = 0.0448983 3.8912e-07 Force max component initial, final = 0.0439638 7.71826e-08 Final line search alpha, max atom move = 0.5 3.85913e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3555 | 4.3555 | 4.3555 | 0.0 | 96.85 Neigh | 0.0091662 | 0.0091662 | 0.0091662 | 0.0 | 0.20 Comm | 0.033563 | 0.033563 | 0.033563 | 0.0 | 0.75 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.02 Other | | 0.0981 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186341 -13.42028 -13.42028 -5.6813564 1.5454899 -0.37046431 -18.219095 -13.42028 0 1186400 -13.420465 -13.420465 0.12371371 -0.12380886 0.53736552 -0.042415524 -13.420465 0 1186500 -13.420468 -13.420468 -0.070613903 -0.1252119 -0.086029997 -0.00059981043 -13.420468 0 1186600 -13.420469 -13.420469 -0.031765823 -0.089521112 -0.033376314 0.027599956 -13.420469 0 1186700 -13.420469 -13.420469 -0.028180313 -0.045942775 -0.018606355 -0.019991809 -13.420469 0 1186800 -13.420469 -13.420469 -0.00045981264 -0.00041283231 -0.0010765986 0.00010999295 -13.420469 0 1186900 -13.420469 -13.420469 3.3610397e-05 0.00095477086 -9.9131588e-05 -0.00075480808 -13.420469 0 1187000 -13.420469 -13.420469 -8.7207856e-07 -1.1310419e-05 3.2084409e-07 8.3733396e-06 -13.420469 0 1187057 -13.420469 -13.420469 -3.7658167e-09 -8.043114e-08 9.0907973e-08 -2.1774283e-08 -13.420469 0 Loop time of 4.51849 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4202799444 -13.4204688319 -13.4204688319 Force two-norm initial, final = 0.0605722 7.52986e-09 Force max component initial, final = 0.0593071 1.18507e-09 Final line search alpha, max atom move = 0.5 5.92536e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3774 | 4.3774 | 4.3774 | 0.0 | 96.88 Neigh | 0.0082748 | 0.0082748 | 0.0082748 | 0.0 | 0.18 Comm | 0.033625 | 0.033625 | 0.033625 | 0.0 | 0.74 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.02 Other | | 0.09829 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187057 -13.424803 -13.424803 -7.1892485 1.8851762 -0.4709484 -22.981973 -13.424803 0 1187100 -13.425091 -13.425091 1.1547345 3.213736 -1.3744532 1.6249207 -13.425091 0 1187200 -13.425108 -13.425108 -0.00026672628 0.0015631627 0.0017817545 -0.0041450961 -13.425108 0 1187300 -13.425108 -13.425108 -0.00023598977 0.0013286626 -0.0039230931 0.0018864611 -13.425108 0 1187400 -13.425108 -13.425108 0.0011039826 -0.00057876846 0.0030652059 0.00082551035 -13.425108 0 1187500 -13.425108 -13.425108 -0.00014916101 -0.00027408051 -0.00011029945 -6.3103082e-05 -13.425108 0 1187600 -13.425108 -13.425108 -0.00012093641 -3.3480171e-05 -0.0001054556 -0.00022387345 -13.425108 0 1187643 -13.425108 -13.425108 -2.2675185e-05 -3.725711e-05 -4.814257e-06 -2.5954187e-05 -13.425108 0 Loop time of 3.85895 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4248029396 -13.4251078789 -13.4251078789 Force two-norm initial, final = 0.0763824 1.89702e-07 Force max component initial, final = 0.074792 1.21205e-07 Final line search alpha, max atom move = 1 1.21205e-07 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7132 | 3.7132 | 3.7132 | 0.0 | 96.22 Neigh | 0.02942 | 0.02942 | 0.02942 | 0.0 | 0.76 Comm | 0.030476 | 0.030476 | 0.030476 | 0.0 | 0.79 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.02 Other | | 0.08501 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 34 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 : 1187643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187643 -13.430388 -13.430388 -8.8161065 1.8837135 -0.58806591 -27.743967 -13.430388 0 1187700 -13.43081 -13.43081 -0.28872201 -0.042296814 -0.72620144 -0.097667773 -13.43081 0 1187800 -13.430838 -13.430838 0.37094583 0.25066127 0.42961378 0.43256244 -13.430838 0 1187900 -13.430839 -13.430839 -0.0085190141 0.0075161693 0.085380755 -0.11845397 -13.430839 0 1188000 -13.430839 -13.430839 -0.29571538 -0.13421886 -0.48613278 -0.2667945 -13.430839 0 1188100 -13.430839 -13.430839 -0.0070851545 -0.018101477 0.00097350052 -0.0041274867 -13.430839 0 1188200 -13.430839 -13.430839 0.0013694882 -0.0018961789 0.0061678132 -0.00016316973 -13.430839 0 1188300 -13.430839 -13.430839 -0.0012470579 -0.0075810726 0.0026887342 0.0011511648 -13.430839 0 1188400 -13.430839 -13.430839 -0.0019349223 -0.00096723061 -0.0029590536 -0.0018784826 -13.430839 0 1188500 -13.430839 -13.430839 -0.00049481142 -0.00063656445 -0.00064631442 -0.0002015554 -13.430839 0 1188600 -13.430839 -13.430839 -0.00017116709 -0.00083205325 2.4899313e-05 0.00029365266 -13.430839 0 1188700 -13.430839 -13.430839 0.00030936514 0.00032993804 0.00030426201 0.00029389536 -13.430839 0 1188800 -13.430839 -13.430839 -0.00029174911 -0.00029307499 -0.00027843325 -0.0003037391 -13.430839 0 1188900 -13.430839 -13.430839 0.00032121668 0.00024471413 -3.1412975e-05 0.00075034889 -13.430839 0 1188974 -13.430839 -13.430839 -5.909476e-05 1.9975662e-06 -7.5109476e-05 -0.00010417237 -13.430839 0 Loop time of 8.74902 on 1 procs for 1331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4303877075 -13.4308388936 -13.4308388936 Force two-norm initial, final = 0.0920937 4.26834e-07 Force max component initial, final = 0.0902601 3.38907e-07 Final line search alpha, max atom move = 1 3.38907e-07 Iterations, force evaluations = 1331 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4492 | 8.4492 | 8.4492 | 0.0 | 96.57 Neigh | 0.037627 | 0.037627 | 0.037627 | 0.0 | 0.43 Comm | 0.067518 | 0.067518 | 0.067518 | 0.0 | 0.77 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.02 Other | | 0.1929 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1188974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188974 -13.437072 -13.437072 -10.302532 1.8252196 -0.62880872 -32.104006 -13.437072 0 1189000 -13.437598 -13.437598 -2.5052217 -3.421159 -1.0465387 -3.0479674 -13.437598 0 1189100 -13.437685 -13.437685 0.14363321 -0.080662025 0.73314119 -0.22157953 -13.437685 0 1189200 -13.437687 -13.437687 -0.083677494 0.081428774 -0.13017553 -0.20228573 -13.437687 0 1189300 -13.437688 -13.437688 0.034909234 0.19659801 -0.1752232 0.083352886 -13.437688 0 1189400 -13.437689 -13.437689 0.028855142 0.052049838 0.030209584 0.0043060048 -13.437689 0 1189500 -13.437689 -13.437689 -0.0036447648 0.0023896499 -0.0065094258 -0.0068145186 -13.437689 0 1189600 -13.437689 -13.437689 -0.0081756512 0.013283877 -0.029086179 -0.0087246513 -13.437689 0 1189700 -13.437689 -13.437689 0.0014800129 0.0033819354 -0.002075051 0.0031331543 -13.437689 0 1189800 -13.437689 -13.437689 9.5213747e-05 4.9864127e-05 9.1480652e-05 0.00014429646 -13.437689 0 1189900 -13.437689 -13.437689 1.5901036e-06 1.0053732e-06 2.1686012e-06 1.5963365e-06 -13.437689 0 1190000 -13.437689 -13.437689 1.8458509e-07 9.3647189e-08 1.5584403e-07 3.0426405e-07 -13.437689 0 1190035 -13.437689 -13.437689 4.3646782e-12 -5.9791755e-09 3.5936994e-09 2.3985702e-09 -13.437689 0 Loop time of 6.93802 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4370715099 -13.4376887812 -13.4376887812 Force two-norm initial, final = 0.106487 3.84692e-11 Force max component initial, final = 0.104403 1.94345e-11 Final line search alpha, max atom move = 0.5 9.71725e-12 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6902 | 6.6902 | 6.6902 | 0.0 | 96.43 Neigh | 0.040298 | 0.040298 | 0.040298 | 0.0 | 0.58 Comm | 0.053844 | 0.053844 | 0.053844 | 0.0 | 0.78 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.02 Other | | 0.1522 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1190035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190035 -13.44484 -13.44484 -11.792221 1.3948058 -0.71446389 -36.057004 -13.44484 0 1190100 -13.445597 -13.445597 -0.61534214 -1.8773059 -0.59342484 0.6247043 -13.445597 0 1190200 -13.445636 -13.445636 -0.0031873261 -0.035393161 0.042652512 -0.016821329 -13.445636 0 1190300 -13.445636 -13.445636 0.012077977 0.019536175 0.028396421 -0.011698664 -13.445636 0 1190400 -13.445636 -13.445636 0.0055340117 -0.004187287 0.0030527766 0.017736545 -13.445636 0 1190500 -13.445636 -13.445636 -0.014864197 -0.017160377 -0.0075795296 -0.019852686 -13.445636 0 1190600 -13.445636 -13.445636 -0.00028974046 -6.3538334e-05 0.00011801447 -0.00092369751 -13.445636 0 1190700 -13.445636 -13.445636 -5.3945525e-06 1.4663309e-05 -7.6773129e-06 -2.3169654e-05 -13.445636 0 1190800 -13.445636 -13.445636 0.00011381595 0.00012650046 0.00010675525 0.00010819215 -13.445636 0 1190900 -13.445636 -13.445636 -1.2824693e-07 -2.7480252e-10 -5.7375625e-08 -3.2709036e-07 -13.445636 0 1191000 -13.445636 -13.445636 -2.2491996e-09 -5.0673874e-09 -3.9354351e-09 2.2552235e-09 -13.445636 0 1191100 -13.445636 -13.445636 3.2583907e-10 3.9040601e-10 4.7363347e-10 1.1347773e-10 -13.445636 0 1191200 -13.445636 -13.445636 -8.6334005e-12 3.8431553e-11 -1.1860603e-10 5.4274281e-11 -13.445636 0 1191205 -13.445636 -13.445636 -7.3664715e-12 1.5641385e-10 -1.0688719e-10 -7.1626076e-11 -13.445636 0 Loop time of 7.64638 on 1 procs for 1170 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4448400965 -13.445636222 -13.445636222 Force two-norm initial, final = 0.119491 7.30719e-13 Force max component initial, final = 0.117205 5.08134e-13 Final line search alpha, max atom move = 1 5.08134e-13 Iterations, force evaluations = 1170 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.361 | 7.361 | 7.361 | 0.0 | 96.27 Neigh | 0.05486 | 0.05486 | 0.05486 | 0.0 | 0.72 Comm | 0.059919 | 0.059919 | 0.059919 | 0.0 | 0.78 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.02 Other | | 0.169 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1191205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191205 -13.45361 -13.45361 -12.759501 1.1253666 -0.35392222 -39.049947 -13.45361 0 1191300 -13.45456 -13.45456 0.80747781 0.26454796 -0.88506577 3.0429512 -13.45456 0 1191400 -13.454568 -13.454568 0.32233146 0.39690271 0.62553089 -0.055439235 -13.454568 0 1191500 -13.45457 -13.45457 0.076206262 -0.084348067 -0.13445387 0.44742072 -13.45457 0 1191600 -13.454572 -13.454572 -0.029952052 -0.038318424 -0.031831509 -0.019706224 -13.454572 0 1191700 -13.454572 -13.454572 -0.038373552 -0.082426575 -0.040709731 0.0080156516 -13.454572 0 1191800 -13.454572 -13.454572 0.019319365 0.03027052 0.014077975 0.013609599 -13.454572 0 1191900 -13.454572 -13.454572 0.0014611046 0.0054761752 -0.002743428 0.0016505666 -13.454572 0 1192000 -13.454572 -13.454572 0.0001502019 3.0762507e-05 -2.7276975e-05 0.00044712016 -13.454572 0 1192100 -13.454572 -13.454572 -1.7295691e-05 -2.2448674e-05 -2.5176301e-05 -4.2620985e-06 -13.454572 0 1192200 -13.454572 -13.454572 -2.5803577e-07 9.5096522e-07 -4.2791276e-07 -1.2971598e-06 -13.454572 0 1192267 -13.454572 -13.454572 -1.9825324e-10 -1.2164056e-09 2.4754181e-09 -1.8537723e-09 -13.454572 0 Loop time of 6.8577 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4536103969 -13.4545724333 -13.4545724333 Force two-norm initial, final = 0.129354 6.8619e-11 Force max component initial, final = 0.12687 1.58722e-11 Final line search alpha, max atom move = 0.5 7.93611e-12 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6087 | 6.6087 | 6.6087 | 0.0 | 96.37 Neigh | 0.043345 | 0.043345 | 0.043345 | 0.0 | 0.63 Comm | 0.053718 | 0.053718 | 0.053718 | 0.0 | 0.78 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.02 Other | | 0.1505 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192267 -13.463142 -13.463142 -13.605819 0.12779262 -0.10107543 -40.844175 -13.463142 0 1192300 -13.464069 -13.464069 -2.991007 -4.366684 -5.8444314 1.2380946 -13.464069 0 1192400 -13.464185 -13.464185 0.46877885 -0.68141883 0.39089865 1.6968567 -13.464185 0 1192500 -13.464208 -13.464208 0.053984526 -0.04306069 0.95159836 -0.74658409 -13.464208 0 1192600 -13.464212 -13.464212 -0.027284465 -0.24588722 0.17516878 -0.01113496 -13.464212 0 1192700 -13.464212 -13.464212 0.0035629952 0.031233839 0.017101517 -0.037646371 -13.464212 0 1192800 -13.464213 -13.464213 -0.0072618387 0.0058003614 -0.022660796 -0.0049250818 -13.464213 0 1192900 -13.464213 -13.464213 -0.0023160616 -0.010038706 -0.0021754038 0.0052659251 -13.464213 0 1193000 -13.464213 -13.464213 0.0011470913 0.0074226513 -0.019919954 0.015938576 -13.464213 0 1193100 -13.464213 -13.464213 0.00024839859 0.0012401683 0.00035883451 -0.00085380703 -13.464213 0 1193200 -13.464213 -13.464213 3.4250229e-06 -3.0764195e-05 3.7271498e-05 3.7677658e-06 -13.464213 0 1193300 -13.464213 -13.464213 4.345165e-07 4.8876292e-07 -1.9958387e-08 8.3474498e-07 -13.464213 0 1193324 -13.464213 -13.464213 2.2691801e-11 9.2614698e-09 -1.1203887e-08 2.0104922e-09 -13.464213 0 Loop time of 6.86476 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4631418251 -13.4642125794 -13.4642125794 Force two-norm initial, final = 0.135234 7.19881e-10 Force max component initial, final = 0.132626 1.63926e-10 Final line search alpha, max atom move = 0.5 8.1963e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5842 | 6.5842 | 6.5842 | 0.0 | 95.91 Neigh | 0.074437 | 0.074437 | 0.074437 | 0.0 | 1.08 Comm | 0.055333 | 0.055333 | 0.055333 | 0.0 | 0.81 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.02 Other | | 0.1494 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1193324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193324 -13.472918 -13.472918 -13.583691 -1.109204 0.53477416 -40.176643 -13.472918 0 1193400 -13.473958 -13.473958 0.4675076 -2.5158257 1.611282 2.3070665 -13.473958 0 1193500 -13.473978 -13.473978 -0.13761446 -0.31147366 0.038496571 -0.1398663 -13.473978 0 1193600 -13.473978 -13.473978 -0.043666599 -0.08478306 0.032517981 -0.078734717 -13.473978 0 1193700 -13.473978 -13.473978 0.015364539 0.027215096 0.0090788904 0.0097996292 -13.473978 0 1193800 -13.473978 -13.473978 0.0034560252 0.02296884 -0.018607315 0.0060065508 -13.473978 0 1193900 -13.473978 -13.473978 0.00029745594 -0.0031129189 -0.00013869368 0.0041439804 -13.473978 0 1194000 -13.473978 -13.473978 0.0013013038 0.0039733819 0.0066729973 -0.0067424679 -13.473978 0 1194100 -13.473978 -13.473978 0.011529493 0.015355035 0.0045261475 0.014707297 -13.473978 0 1194200 -13.473978 -13.473978 -0.0033205281 -0.0024861601 -0.0044376875 -0.0030377368 -13.473978 0 1194300 -13.473978 -13.473978 0.0026525557 0.0039168157 0.0034376995 0.00060315203 -13.473978 0 1194381 -13.473978 -13.473978 2.5525532e-07 -8.9950914e-07 1.407125e-06 2.5815011e-07 -13.473978 0 Loop time of 7.01998 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4729182073 -13.4739783774 -13.4739783774 Force two-norm initial, final = 0.133107 5.53425e-07 Force max component initial, final = 0.130385 1.16836e-07 Final line search alpha, max atom move = 0.5 5.84178e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7542 | 6.7542 | 6.7542 | 0.0 | 96.21 Neigh | 0.058061 | 0.058061 | 0.058061 | 0.0 | 0.83 Comm | 0.05446 | 0.05446 | 0.05446 | 0.0 | 0.78 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.02 Other | | 0.1518 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194381 -13.482069 -13.482069 -12.413122 -2.6445622 1.6301615 -36.224965 -13.482069 0 1194400 -13.482804 -13.482804 -1.1214418 1.4000827 -3.2864911 -1.4779171 -13.482804 0 1194500 -13.482933 -13.482933 0.46195363 0.53539176 0.49126669 0.35920243 -13.482933 0 1194600 -13.482937 -13.482937 -0.17811088 -0.037036024 -0.16489438 -0.33240222 -13.482937 0 1194700 -13.482938 -13.482938 -0.27670494 -0.23423969 -0.27069439 -0.32518074 -13.482938 0 1194800 -13.482939 -13.482939 -0.0044833307 -0.0027313097 -0.0080837451 -0.0026349373 -13.482939 0 1194900 -13.482939 -13.482939 -0.0017722635 -0.00094856596 -0.0021280106 -0.002240214 -13.482939 0 1195000 -13.482939 -13.482939 0.00012320088 0.00020249732 9.3231076e-05 7.3874244e-05 -13.482939 0 1195100 -13.482939 -13.482939 1.0153027e-05 1.1401881e-05 1.2156478e-05 6.9007229e-06 -13.482939 0 1195200 -13.482939 -13.482939 -2.2799071e-05 -2.0864346e-05 -2.1624233e-05 -2.5908635e-05 -13.482939 0 1195300 -13.482939 -13.482939 -9.1890381e-07 -6.5288227e-07 -5.3162394e-07 -1.5722052e-06 -13.482939 0 1195400 -13.482939 -13.482939 7.7554861e-13 5.4611463e-09 5.4689211e-09 -1.0927741e-08 -13.482939 0 1195445 -13.482939 -13.482939 -3.3318389e-10 2.40511e-09 2.9005355e-09 -6.3051972e-09 -13.482939 0 Loop time of 6.90465 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4820687364 -13.4829394426 -13.4829394426 Force two-norm initial, final = 0.120401 3.39957e-11 Force max component initial, final = 0.117497 2.0453e-11 Final line search alpha, max atom move = 0.5 1.02265e-11 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6743 | 6.6743 | 6.6743 | 0.0 | 96.66 Neigh | 0.02776 | 0.02776 | 0.02776 | 0.0 | 0.40 Comm | 0.051994 | 0.051994 | 0.051994 | 0.0 | 0.75 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.02 Other | | 0.1492 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195445 -13.489372 -13.489372 -9.8673207 -4.5645284 2.9769133 -28.014347 -13.489372 0 1195500 -13.489868 -13.489868 0.012538335 -0.073084841 -0.26885971 0.37955956 -13.489868 0 1195600 -13.489889 -13.489889 0.1295333 0.035306921 0.15711538 0.19617762 -13.489889 0 1195700 -13.489889 -13.489889 0.0068241861 0.026749343 0.0087123496 -0.014989134 -13.489889 0 1195800 -13.489889 -13.489889 0.0012793869 0.0012854078 0.0012861433 0.0012666096 -13.489889 0 1195900 -13.489889 -13.489889 -0.001000715 0.00028235523 -0.002359116 -0.0009253841 -13.489889 0 1195938 -13.489889 -13.489889 0.0031446693 0.0031523079 0.0036675726 0.0026141274 -13.489889 0 Loop time of 3.20543 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4893716086 -13.4898894219 -13.4898894219 Force two-norm initial, final = 0.0944639 1.78632e-05 Force max component initial, final = 0.0908225 1.18854e-05 Final line search alpha, max atom move = 1 1.18854e-05 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0873 | 3.0873 | 3.0873 | 0.0 | 96.31 Neigh | 0.023022 | 0.023022 | 0.023022 | 0.0 | 0.72 Comm | 0.024926 | 0.024926 | 0.024926 | 0.0 | 0.78 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.02 Other | | 0.06957 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195938 -13.493544 -13.493544 -5.6605193 -6.1013928 4.6740558 -15.554221 -13.493544 0 1196000 -13.493695 -13.493695 -0.11341278 0.98226708 -0.3149025 -1.0076029 -13.493695 0 1196100 -13.493699 -13.493699 -0.13595291 -0.27960786 -0.20120464 0.072953754 -13.493699 0 1196200 -13.493699 -13.493699 -0.053344252 -0.15205282 -0.036712308 0.028732377 -13.493699 0 1196300 -13.493699 -13.493699 -0.014922746 -0.018354659 -0.0079839358 -0.018429643 -13.493699 0 1196400 -13.493699 -13.493699 -0.00089657431 -0.0011037127 -0.0010480301 -0.00053798019 -13.493699 0 1196500 -13.493699 -13.493699 0.00054645092 0.0016287637 0.0016240004 -0.0016134114 -13.493699 0 1196600 -13.493699 -13.493699 0.00016066417 9.9144046e-06 -1.6620041e-05 0.00048869814 -13.493699 0 1196700 -13.493699 -13.493699 2.4683913e-05 4.3851059e-05 4.2654004e-06 2.5935278e-05 -13.493699 0 1196800 -13.493699 -13.493699 1.0250007e-06 1.5114101e-06 5.7454428e-07 9.8904775e-07 -13.493699 0 1196900 -13.493699 -13.493699 8.9402046e-07 1.5002098e-07 1.527531e-06 1.0045094e-06 -13.493699 0 1197000 -13.493699 -13.493699 1.7621645e-10 -9.7971539e-10 1.6000417e-09 -9.1677004e-11 -13.493699 0 1197028 -13.493699 -13.493699 -2.8921973e-09 -3.0178549e-09 -2.8308545e-09 -2.8278824e-09 -13.493699 0 Loop time of 7.0869 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4935442425 -13.4936992661 -13.4936992661 Force two-norm initial, final = 0.057226 1.75184e-11 Force max component initial, final = 0.050409 9.77928e-12 Final line search alpha, max atom move = 1 9.77928e-12 Iterations, force evaluations = 1090 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8642 | 6.8642 | 6.8642 | 0.0 | 96.86 Neigh | 0.013226 | 0.013226 | 0.013226 | 0.0 | 0.19 Comm | 0.053038 | 0.053038 | 0.053038 | 0.0 | 0.75 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.02 Other | | 0.155 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 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 : 1197028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197028 -13.493909 -13.493909 -0.62262776 -7.4916167 6.4598255 -0.83609201 -13.493909 0 1197100 -13.493913 -13.493913 0.017262634 0.02371358 0.0067707107 0.02130361 -13.493913 0 1197200 -13.493913 -13.493913 5.1231849e-06 -0.00031461656 0.00016394347 0.00016604265 -13.493913 0 1197283 -13.493913 -13.493913 4.7738433e-06 -5.4410615e-05 2.6268513e-05 4.2463633e-05 -13.493913 0 Loop time of 1.61488 on 1 procs for 255 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4939091944 -13.4939131418 -13.4939131418 Force two-norm initial, final = 0.0321707 2.40499e-07 Force max component initial, final = 0.0242747 1.7633e-07 Final line search alpha, max atom move = 1 1.7633e-07 Iterations, force evaluations = 255 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5672 | 1.5672 | 1.5672 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012019 | 0.012019 | 0.012019 | 0.0 | 0.74 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Other | | 0.03533 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197283 -13.490942 -13.490942 4.5592803 -7.3752841 7.7515473 13.301578 -13.490942 0 1197300 -13.49103 -13.49103 0.52240051 0.70434985 0.29653828 0.56631339 -13.49103 0 1197400 -13.491043 -13.491043 0.35157912 0.38374108 -0.028459029 0.69945531 -13.491043 0 1197500 -13.491044 -13.491044 0.2871932 0.47000617 0.16054007 0.23103337 -13.491044 0 1197600 -13.491045 -13.491045 0.092482322 0.070378258 0.12060801 0.086460695 -13.491045 0 1197700 -13.491045 -13.491045 -0.011662518 -0.01567236 -0.0026707456 -0.016644449 -13.491045 0 1197800 -13.491045 -13.491045 0.00046890612 0.00030505115 -0.0017617401 0.0028634073 -13.491045 0 1197900 -13.491045 -13.491045 -0.00042384458 -3.1456866e-05 -0.00010529629 -0.0011347806 -13.491045 0 1198000 -13.491045 -13.491045 -0.001249332 -0.00018509857 -0.0011489972 -0.0024139003 -13.491045 0 1198100 -13.491045 -13.491045 -0.0015325299 -0.0024677104 -0.0019437436 -0.00018613577 -13.491045 0 1198200 -13.491045 -13.491045 -2.0027078e-06 -1.2905111e-06 -6.8942733e-07 -4.0281848e-06 -13.491045 0 1198300 -13.491045 -13.491045 -2.5969741e-08 -4.5198901e-09 -4.2145999e-08 -3.1243334e-08 -13.491045 0 1198352 -13.491045 -13.491045 2.4155553e-11 7.9096223e-10 -7.1271413e-10 -5.7814408e-12 -13.491045 0 Loop time of 6.99895 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4909421255 -13.4910453823 -13.4910453823 Force two-norm initial, final = 0.0560259 7.15264e-12 Force max component initial, final = 0.0430996 2.56375e-12 Final line search alpha, max atom move = 0.5 1.28187e-12 Iterations, force evaluations = 1069 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.783 | 6.783 | 6.783 | 0.0 | 96.91 Neigh | 0.0081437 | 0.0081437 | 0.0081437 | 0.0 | 0.12 Comm | 0.05205 | 0.05205 | 0.05205 | 0.0 | 0.74 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.02 Other | | 0.1543 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1198352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198352 -13.485922 -13.485922 7.6431842 -7.4174303 8.1111256 22.235857 -13.485922 0 1198400 -13.486187 -13.486187 0.48391404 -0.54208938 1.2845857 0.70924581 -13.486187 0 1198500 -13.486203 -13.486203 -0.018099575 -0.0068160249 -0.070833845 0.023351146 -13.486203 0 1198600 -13.486203 -13.486203 -0.030782133 -0.06719583 -0.037114909 0.01196434 -13.486203 0 1198700 -13.486203 -13.486203 -0.0086043452 -0.015999279 -0.012562051 0.0027482942 -13.486203 0 1198800 -13.486203 -13.486203 -0.0064644364 -0.0088333708 -0.0064609147 -0.0040990238 -13.486203 0 1198900 -13.486203 -13.486203 -0.0011417554 -0.0016857365 -1.74489e-05 -0.0017220808 -13.486203 0 1199000 -13.486203 -13.486203 -0.00017373656 0.0012501735 -0.00094325128 -0.00082813191 -13.486203 0 1199100 -13.486203 -13.486203 9.509226e-05 0.00025727428 3.2587753e-05 -4.5852574e-06 -13.486203 0 1199200 -13.486203 -13.486203 -1.8166937e-05 -3.8781758e-05 -1.635476e-07 -1.5555506e-05 -13.486203 0 1199300 -13.486203 -13.486203 1.8705742e-05 2.8948326e-05 1.1893685e-05 1.5275217e-05 -13.486203 0 1199324 -13.486203 -13.486203 -9.4081742e-06 -1.395329e-05 3.2476929e-06 -1.7518925e-05 -13.486203 0 Loop time of 6.37761 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4859223108 -13.4862028255 -13.4862028255 Force two-norm initial, final = 0.0818132 7.3606e-08 Force max component initial, final = 0.0720585 5.67688e-08 Final line search alpha, max atom move = 1 5.67688e-08 Iterations, force evaluations = 972 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1742 | 6.1742 | 6.1742 | 0.0 | 96.81 Neigh | 0.014465 | 0.014465 | 0.014465 | 0.0 | 0.23 Comm | 0.047794 | 0.047794 | 0.047794 | 0.0 | 0.75 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.02 Other | | 0.1399 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1199324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199324 -13.480127 -13.480127 9.4714946 -6.4150903 7.7187194 27.110855 -13.480127 0 1199400 -13.480511 -13.480511 0.18290715 -0.15051395 2.2858188 -1.5865834 -13.480511 0 1199500 -13.480519 -13.480519 -0.013852564 -0.079919943 -0.0305186 0.068880851 -13.480519 0 1199600 -13.480519 -13.480519 0.057083894 0.18014908 0.0006784574 -0.0095758554 -13.480519 0 1199700 -13.480519 -13.480519 -0.0012689544 0.013420524 -0.00048607391 -0.016741313 -13.480519 0 1199800 -13.480519 -13.480519 -0.0019625688 -0.0052026221 -0.0014073375 0.00072225326 -13.480519 0 1199900 -13.480519 -13.480519 3.3461838e-05 4.1355831e-05 2.2579496e-05 3.6450187e-05 -13.480519 0 1200000 -13.480519 -13.480519 -1.3331307e-06 -1.5953039e-06 1.5993003e-06 -4.0033887e-06 -13.480519 0 1200021 -13.480519 -13.480519 8.3634709e-07 1.5563064e-07 -1.9065281e-07 2.5440634e-06 -13.480519 0 Loop time of 4.5603 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4801274084 -13.4805187569 -13.4805187569 Force two-norm initial, final = 0.0954404 1.21345e-08 Force max component initial, final = 0.0878775 8.24583e-09 Final line search alpha, max atom move = 0.5 4.12292e-09 Iterations, force evaluations = 697 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4061 | 4.4061 | 4.4061 | 0.0 | 96.62 Neigh | 0.018682 | 0.018682 | 0.018682 | 0.0 | 0.41 Comm | 0.034714 | 0.034714 | 0.034714 | 0.0 | 0.76 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.02 Other | | 0.09988 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1200021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200021 -13.474466 -13.474466 9.3696144 -5.6149958 6.8717727 26.852066 -13.474466 0 1200100 -13.474845 -13.474845 -0.034517315 0.10673836 0.18800641 -0.39829672 -13.474845 0 1200200 -13.474853 -13.474853 0.033259267 -0.018364261 0.06230637 0.055835691 -13.474853 0 1200300 -13.474853 -13.474853 0.033041191 0.090766479 0.004524429 0.0038326642 -13.474853 0 1200400 -13.474853 -13.474853 0.0069060728 0.011442014 0.0086060926 0.00067011186 -13.474853 0 1200500 -13.474853 -13.474853 -0.0038923433 -0.0077805963 -0.0020862038 -0.0018102297 -13.474853 0 1200600 -13.474853 -13.474853 0.0082895326 0.0053603394 0.012468103 0.0070401559 -13.474853 0 1200700 -13.474853 -13.474853 -0.0078838864 -0.008757791 -0.0090607438 -0.0058331243 -13.474853 0 1200800 -13.474853 -13.474853 -4.4277821e-05 -3.6527153e-05 -2.6687135e-05 -6.9619174e-05 -13.474853 0 1200900 -13.474853 -13.474853 -2.3557568e-05 -6.9122617e-06 -9.7129282e-06 -5.4047514e-05 -13.474853 0 1201000 -13.474853 -13.474853 -7.6337061e-06 2.0838141e-06 -2.9508722e-06 -2.203406e-05 -13.474853 0 1201075 -13.474853 -13.474853 -4.7782682e-06 -4.8726364e-06 -4.9109719e-06 -4.5511964e-06 -13.474853 0 Loop time of 6.83702 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4744659913 -13.4748530233 -13.4748530233 Force two-norm initial, final = 0.093463 6.20268e-08 Force max component initial, final = 0.0870645 1.59269e-08 Final line search alpha, max atom move = 0.5 7.96343e-09 Iterations, force evaluations = 1054 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6093 | 6.6093 | 6.6093 | 0.0 | 96.67 Neigh | 0.026356 | 0.026356 | 0.026356 | 0.0 | 0.39 Comm | 0.051422 | 0.051422 | 0.051422 | 0.0 | 0.75 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.02 Other | | 0.1486 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1201075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201075 -13.469432 -13.469432 8.448247 -4.718091 5.716271 24.346561 -13.469432 0 1201100 -13.469712 -13.469712 -0.17701023 -0.02915165 -0.27021447 -0.23166456 -13.469712 0 1201200 -13.469747 -13.469747 0.15389927 0.085340238 0.90526781 -0.52891025 -13.469747 0 1201300 -13.469748 -13.469748 -0.092751116 -0.1369952 0.024914278 -0.16617242 -13.469748 0 1201400 -13.469748 -13.469748 -8.4073215e-05 0.0025823538 -0.0017066321 -0.0011279414 -13.469748 0 1201500 -13.469748 -13.469748 -0.0026853161 -0.0073768125 0.013052856 -0.013731992 -13.469748 0 1201600 -13.469748 -13.469748 -0.0012037207 -0.00040412902 -0.00790227 0.004695237 -13.469748 0 1201700 -13.469748 -13.469748 0.00018691167 0.0016702675 -0.00087681423 -0.0002327183 -13.469748 0 1201784 -13.469748 -13.469748 2.071226e-07 -1.2178393e-05 -9.0374715e-06 2.1837233e-05 -13.469748 0 Loop time of 4.63357 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4694322462 -13.469748408 -13.469748408 Force two-norm initial, final = 0.0841285 2.6484e-07 Force max component initial, final = 0.0789645 7.08233e-08 Final line search alpha, max atom move = 0.5 3.54117e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4788 | 4.4788 | 4.4788 | 0.0 | 96.66 Neigh | 0.018651 | 0.018651 | 0.018651 | 0.0 | 0.40 Comm | 0.034862 | 0.034862 | 0.034862 | 0.0 | 0.75 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.1003 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 21 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 : 1201784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201784 -13.465306 -13.465306 7.1385092 -3.577371 4.6267936 20.366105 -13.465306 0 1201800 -13.465484 -13.465484 0.72011032 5.2158695 -4.4769224 1.4213839 -13.465484 0 1201900 -13.465521 -13.465521 0.3496292 0.59508646 0.55718011 -0.10337896 -13.465521 0 1202000 -13.465524 -13.465524 0.089007862 -0.067154335 0.091510152 0.24266777 -13.465524 0 1202100 -13.465524 -13.465524 0.071696726 0.035851173 0.23370162 -0.054462614 -13.465524 0 1202200 -13.465525 -13.465525 0.041618223 0.024764756 0.040848362 0.059241552 -13.465525 0 1202300 -13.465525 -13.465525 0.018335923 0.027078279 0.016467693 0.011461796 -13.465525 0 1202400 -13.465525 -13.465525 0.0022968032 0.0020425602 0.0026579141 0.0021899353 -13.465525 0 1202500 -13.465525 -13.465525 0.00069122958 0.0012682337 0.0012303751 -0.00042492005 -13.465525 0 1202536 -13.465525 -13.465525 0.00073974015 0.0012082534 -0.00043444431 0.0014454113 -13.465525 0 Loop time of 4.84793 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4653056633 -13.4655252008 -13.4655252008 Force two-norm initial, final = 0.0700415 6.35791e-06 Force max component initial, final = 0.0660731 4.68919e-06 Final line search alpha, max atom move = 1 4.68919e-06 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6916 | 4.6916 | 4.6916 | 0.0 | 96.77 Neigh | 0.013854 | 0.013854 | 0.013854 | 0.0 | 0.29 Comm | 0.036333 | 0.036333 | 0.036333 | 0.0 | 0.75 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.02 Other | | 0.1052 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 15 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 : 1202536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202536 -13.462211 -13.462211 5.16249 -2.7545787 3.1385203 15.103528 -13.462211 0 1202600 -13.462334 -13.462334 -0.11018246 -0.30258907 0.030456102 -0.058414423 -13.462334 0 1202700 -13.462335 -13.462335 0.043177494 0.04596034 0.046799361 0.036772781 -13.462335 0 1202800 -13.462335 -13.462335 -0.008895044 0.0022710629 0.00022902153 -0.029185217 -13.462335 0 1202900 -13.462335 -13.462335 -0.001974611 -0.0089047929 0.004451092 -0.001470132 -13.462335 0 1203000 -13.462335 -13.462335 -0.0021485749 0.00053490879 -0.0061705944 -0.00081003914 -13.462335 0 1203100 -13.462335 -13.462335 -0.00073819149 -0.0016369224 8.0499259e-05 -0.00065815137 -13.462335 0 1203200 -13.462335 -13.462335 -9.5096975e-05 -8.4360309e-06 -0.00025755581 -1.9299087e-05 -13.462335 0 1203242 -13.462335 -13.462335 -7.137036e-08 9.228113e-07 5.6720117e-07 -1.7041236e-06 -13.462335 0 Loop time of 4.5717 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4622111362 -13.4623353245 -13.4623353245 Force two-norm initial, final = 0.0518314 6.92644e-08 Force max component initial, final = 0.0490117 1.75316e-08 Final line search alpha, max atom move = 0.5 8.76582e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.423 | 4.423 | 4.423 | 0.0 | 96.75 Neigh | 0.012513 | 0.012513 | 0.012513 | 0.0 | 0.27 Comm | 0.034722 | 0.034722 | 0.034722 | 0.0 | 0.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.02 Other | | 0.1005 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203242 -13.460202 -13.460202 3.3116327 -1.687314 2.026925 9.5952871 -13.460202 0 1203300 -13.460251 -13.460251 -0.20449383 -0.6395012 -0.018373107 0.044392815 -13.460251 0 1203400 -13.460254 -13.460254 -0.2922547 -0.38942479 -0.14659466 -0.34074466 -13.460254 0 1203500 -13.460254 -13.460254 -0.1213812 -0.0097410743 -0.2286339 -0.12576861 -13.460254 0 1203600 -13.460255 -13.460255 0.0082751881 0.078024388 -0.041624416 -0.011574408 -13.460255 0 1203700 -13.460255 -13.460255 0.00051892854 -0.0021351844 0.00033615926 0.0033558107 -13.460255 0 1203800 -13.460255 -13.460255 -0.001007176 0.0030435685 -0.00023712433 -0.0058279722 -13.460255 0 1203900 -13.460255 -13.460255 0.0013756655 0.0020217022 0.00022485991 0.0018804344 -13.460255 0 1204000 -13.460255 -13.460255 4.5312588e-05 5.6156192e-05 3.9178252e-05 4.0603321e-05 -13.460255 0 1204100 -13.460255 -13.460255 3.9314207e-06 3.9178733e-06 -2.2264668e-05 3.0141057e-05 -13.460255 0 1204200 -13.460255 -13.460255 -3.1816883e-06 -2.7621862e-06 -6.1150964e-06 -6.6778227e-07 -13.460255 0 1204300 -13.460255 -13.460255 -9.9455121e-08 -1.06302e-07 -9.0426586e-08 -1.0163678e-07 -13.460255 0 1204324 -13.460255 -13.460255 2.118187e-08 2.1372716e-08 1.4907547e-08 2.7265347e-08 -13.460255 0 Loop time of 6.92486 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4602023787 -13.4602549493 -13.4602549493 Force two-norm initial, final = 0.0329433 1.59782e-10 Force max component initial, final = 0.0311428 8.84927e-11 Final line search alpha, max atom move = 0.5 4.42463e-11 Iterations, force evaluations = 1082 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7117 | 6.7117 | 6.7117 | 0.0 | 96.92 Neigh | 0.0077295 | 0.0077295 | 0.0077295 | 0.0 | 0.11 Comm | 0.051884 | 0.051884 | 0.051884 | 0.0 | 0.75 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.02 Other | | 0.1522 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1204324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204324 -13.459307 -13.459307 1.5339638 -0.96093108 1.0133782 4.5494444 -13.459307 0 1204400 -13.459318 -13.459318 0.0011026083 0.0056343764 -0.0059534283 0.0036268767 -13.459318 0 1204500 -13.459318 -13.459318 -0.0024479714 -0.0010809514 -0.0075059797 0.0012430169 -13.459318 0 1204600 -13.459318 -13.459318 -0.0026875369 0.002813533 0.0053793505 -0.016255494 -13.459318 0 1204700 -13.459318 -13.459318 -0.00095606508 -0.0017543005 0.00010052287 -0.0012144176 -13.459318 0 1204800 -13.459318 -13.459318 0.00030065567 -0.00017367785 0.00034542859 0.00073021627 -13.459318 0 1204835 -13.459318 -13.459318 -0.00015336767 0.000437045 -0.00033406475 -0.00056308325 -13.459318 0 Loop time of 3.28087 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4593072081 -13.4593182974 -13.4593182974 Force two-norm initial, final = 0.0157211 2.58079e-06 Force max component initial, final = 0.0147676 1.82777e-06 Final line search alpha, max atom move = 1 1.82777e-06 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1797 | 3.1797 | 3.1797 | 0.0 | 96.92 Neigh | 0.0032811 | 0.0032811 | 0.0032811 | 0.0 | 0.10 Comm | 0.024653 | 0.024653 | 0.024653 | 0.0 | 0.75 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.02 Other | | 0.07254 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1204835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204835 -13.459537 -13.459537 -0.2272026 0.29318391 -0.06141307 -0.91337864 -13.459537 0 1204900 -13.459537 -13.459537 0.038005499 -0.039848002 0.09889025 0.054974248 -13.459537 0 1205000 -13.459537 -13.459537 0.0015897174 0.0054044035 0.00031523957 -0.00095049096 -13.459537 0 1205100 -13.459537 -13.459537 0.00031259694 6.5469203e-05 0.00033651085 0.00053581076 -13.459537 0 1205200 -13.459537 -13.459537 8.8894965e-06 2.5614534e-05 2.2568096e-05 -2.1514141e-05 -13.459537 0 1205300 -13.459537 -13.459537 3.4438017e-06 7.3497221e-07 -3.0671096e-06 1.2663543e-05 -13.459537 0 1205400 -13.459537 -13.459537 -1.3347946e-06 -3.4676647e-06 -2.1486567e-06 1.6119375e-06 -13.459537 0 1205500 -13.459537 -13.459537 -2.6502113e-08 -2.9289257e-08 -2.599692e-08 -2.4220163e-08 -13.459537 0 1205571 -13.459537 -13.459537 -7.141723e-09 -7.3498526e-09 -8.8432679e-09 -5.2320484e-09 -13.459537 0 Loop time of 4.74158 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 = -13.4595367391 -13.4595372127 -13.4595372127 Force two-norm initial, final = 0.00317802 4.3145e-11 Force max component initial, final = 0.00296501 2.87067e-11 Final line search alpha, max atom move = 1 2.87067e-11 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6009 | 4.6009 | 4.6009 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034988 | 0.034988 | 0.034988 | 0.0 | 0.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.02 Other | | 0.1048 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205571 -13.460886 -13.460886 -1.899888 1.348689 -1.2282848 -5.8200681 -13.460886 0 1205600 -13.460906 -13.460906 0.12679022 0.099161869 0.13884559 0.14236321 -13.460906 0 1205700 -13.460907 -13.460907 0.060114846 0.14901378 0.052055345 -0.020724586 -13.460907 0 1205800 -13.460907 -13.460907 0.034748142 0.091356516 0.010673611 0.0022142981 -13.460907 0 1205900 -13.460907 -13.460907 0.0035361283 0.0043439167 0.0061466459 0.00011782222 -13.460907 0 1206000 -13.460907 -13.460907 0.00010209186 6.2322949e-05 0.00016693273 7.7019905e-05 -13.460907 0 1206100 -13.460907 -13.460907 -1.5024664e-06 -1.44951e-06 -3.1734946e-06 1.1560543e-07 -13.460907 0 1206200 -13.460907 -13.460907 -3.3375165e-09 8.6702781e-08 3.3308943e-08 -1.3002427e-07 -13.460907 0 1206282 -13.460907 -13.460907 1.1353252e-10 -2.6488634e-12 1.13383e-10 2.2986343e-10 -13.460907 0 Loop time of 4.58122 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4608861871 -13.4609072686 -13.4609072686 Force two-norm initial, final = 0.0202027 9.10952e-13 Force max component initial, final = 0.0188929 7.46182e-13 Final line search alpha, max atom move = 1 7.46182e-13 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4381 | 4.4381 | 4.4381 | 0.0 | 96.88 Neigh | 0.0070171 | 0.0070171 | 0.0070171 | 0.0 | 0.15 Comm | 0.034382 | 0.034382 | 0.034382 | 0.0 | 0.75 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.02 Other | | 0.1008 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 1206282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206282 -13.463343 -13.463343 -3.9805518 1.8106704 -2.3691959 -11.38313 -13.463343 0 1206300 -13.463407 -13.463407 0.1762734 0.1267208 -0.090056306 0.49215569 -13.463407 0 1206400 -13.463415 -13.463415 -0.063373397 0.058622378 -0.18004002 -0.068702552 -13.463415 0 1206500 -13.463416 -13.463416 0.0090618256 -0.024494925 0.1066443 -0.054963903 -13.463416 0 1206600 -13.463416 -13.463416 0.00065859965 -0.049626415 0.056348209 -0.0047459952 -13.463416 0 1206700 -13.463417 -13.463417 0.020048083 0.022512468 0.012362232 0.025269551 -13.463417 0 1206800 -13.463417 -13.463417 0.013583234 0.0069628771 0.018460094 0.015326731 -13.463417 0 1206900 -13.463417 -13.463417 0.00053983683 -0.00028000325 0.0015393432 0.0003601706 -13.463417 0 1207000 -13.463417 -13.463417 -0.00015027633 -0.00015835897 -4.1572742e-05 -0.00025089729 -13.463417 0 1207040 -13.463417 -13.463417 -0.00045497948 0.0001280971 0.00011893911 -0.0016119747 -13.463417 0 Loop time of 4.90768 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4633432185 -13.4634168507 -13.4634168507 Force two-norm initial, final = 0.0388927 5.26866e-06 Force max component initial, final = 0.0369489 5.23242e-06 Final line search alpha, max atom move = 1 5.23242e-06 Iterations, force evaluations = 758 1515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7553 | 4.7553 | 4.7553 | 0.0 | 96.89 Neigh | 0.0080049 | 0.0080049 | 0.0080049 | 0.0 | 0.16 Comm | 0.036371 | 0.036371 | 0.036371 | 0.0 | 0.74 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.02 Other | | 0.107 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207040 -13.466865 -13.466865 -5.5429674 2.6668591 -3.4104991 -15.885262 -13.466865 0 1207100 -13.467007 -13.467007 -0.36171132 -0.17566792 -0.48691024 -0.42255579 -13.467007 0 1207200 -13.467009 -13.467009 -0.28558641 -0.18638083 -0.32572124 -0.34465715 -13.467009 0 1207300 -13.46701 -13.46701 -0.12194853 -0.080398153 -0.1669637 -0.11848373 -13.46701 0 1207400 -13.467013 -13.467013 -0.067683089 -0.071360007 -0.10654826 -0.025140997 -13.467013 0 1207500 -13.467014 -13.467014 0.018040333 0.006229198 0.058142558 -0.010250757 -13.467014 0 1207600 -13.467014 -13.467014 0.00065935162 0.0015558627 -0.001408341 0.0018305331 -13.467014 0 1207700 -13.467014 -13.467014 0.00016327919 0.00025819357 0.00011656504 0.00011507897 -13.467014 0 1207756 -13.467014 -13.467014 2.7302614e-07 2.0773079e-07 6.7434118e-07 -6.2993552e-08 -13.467014 0 Loop time of 4.73948 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4668651898 -13.4670137888 -13.4670137888 Force two-norm initial, final = 0.0544338 2.99415e-08 Force max component initial, final = 0.051555 5.74762e-09 Final line search alpha, max atom move = 0.5 2.87381e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5821 | 4.5821 | 4.5821 | 0.0 | 96.68 Neigh | 0.018044 | 0.018044 | 0.018044 | 0.0 | 0.38 Comm | 0.035455 | 0.035455 | 0.035455 | 0.0 | 0.75 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.02 Other | | 0.103 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1207756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207756 -13.471361 -13.471361 -6.8591163 3.6322821 -4.3963469 -19.813284 -13.471361 0 1207800 -13.471586 -13.471586 -0.10176967 0.026678272 -0.31659163 -0.015395649 -13.471586 0 1207900 -13.471598 -13.471598 -0.021137961 -0.048647035 -0.03361002 0.018843173 -13.471598 0 1208000 -13.471598 -13.471598 -0.047397299 -0.075604316 -0.06730918 0.00072159855 -13.471598 0 1208100 -13.471598 -13.471598 -0.04674078 -0.055866769 -0.037034049 -0.047321522 -13.471598 0 1208200 -13.471598 -13.471598 0.011325751 0.012120297 0.034772892 -0.012915937 -13.471598 0 1208300 -13.471598 -13.471598 0.0087282822 0.0034298595 0.012030678 0.010724309 -13.471598 0 1208400 -13.471598 -13.471598 0.0016213044 0.0038844382 -0.0062422496 0.0072217244 -13.471598 0 1208500 -13.471598 -13.471598 -0.0017984041 -0.00041108238 -0.00054932216 -0.0044348078 -13.471598 0 1208600 -13.471598 -13.471598 -8.4146519e-05 -0.00027251989 -0.00026669252 0.00028677285 -13.471598 0 1208700 -13.471598 -13.471598 0.0010551578 0.0012486873 0.0012560346 0.00066075163 -13.471598 0 1208800 -13.471598 -13.471598 -2.0701754e-05 2.7125091e-06 -1.2432562e-06 -6.3574516e-05 -13.471598 0 1208813 -13.471598 -13.471598 9.8722595e-09 -2.6800834e-06 2.7526747e-06 -4.2974595e-08 -13.471598 0 Loop time of 6.91236 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4713609748 -13.4715979821 -13.4715979821 Force two-norm initial, final = 0.0681612 3.86351e-08 Force max component initial, final = 0.06429 8.92992e-09 Final line search alpha, max atom move = 0.5 4.46496e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6801 | 6.6801 | 6.6801 | 0.0 | 96.64 Neigh | 0.028602 | 0.028602 | 0.028602 | 0.0 | 0.41 Comm | 0.051977 | 0.051977 | 0.051977 | 0.0 | 0.75 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.02 Other | | 0.1502 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208813 -13.476644 -13.476644 -7.8977376 4.4637348 -5.3857789 -22.771169 -13.476644 0 1208900 -13.476956 -13.476956 -0.7254116 -1.5106564 -0.93282816 0.26724978 -13.476956 0 1209000 -13.47696 -13.47696 -0.025913219 0.097440531 0.023010718 -0.19819091 -13.47696 0 1209100 -13.476961 -13.476961 -0.033511132 0.11794227 0.066863768 -0.28533944 -13.476961 0 1209200 -13.476964 -13.476964 -0.25854857 -0.1840786 -0.28336772 -0.30819938 -13.476964 0 1209300 -13.476964 -13.476964 -0.0024875356 -0.001322312 -0.0026867258 -0.0034535689 -13.476964 0 1209400 -13.476964 -13.476964 0.005268936 0.0096851448 0.0066986645 -0.00057700121 -13.476964 0 1209500 -13.476964 -13.476964 0.00012886182 0.00043540574 -0.00042767079 0.00037885051 -13.476964 0 1209577 -13.476964 -13.476964 4.7611222e-06 -1.2134729e-05 3.0734144e-05 -4.3160489e-06 -13.476964 0 Loop time of 4.99131 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4766438303 -13.4769637617 -13.4769637617 Force two-norm initial, final = 0.0787395 1.82336e-07 Force max component initial, final = 0.0738689 9.96773e-08 Final line search alpha, max atom move = 1 9.96773e-08 Iterations, force evaluations = 764 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8146 | 4.8146 | 4.8146 | 0.0 | 96.46 Neigh | 0.027816 | 0.027816 | 0.027816 | 0.0 | 0.56 Comm | 0.038684 | 0.038684 | 0.038684 | 0.0 | 0.78 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.02 Other | | 0.1092 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 30 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 : 1209577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209577 -13.482369 -13.482369 -8.4745697 5.1480144 -6.3276537 -24.24407 -13.482369 0 1209600 -13.482692 -13.482692 2.6183587 6.6154778 -1.2096374 2.4492357 -13.482692 0 1209700 -13.482735 -13.482735 -0.12092352 -0.15231995 -0.02844593 -0.18200469 -13.482735 0 1209800 -13.482736 -13.482736 -0.14713449 -0.18240625 -0.062079238 -0.19691798 -13.482736 0 1209900 -13.482736 -13.482736 -0.064025928 -0.022865828 -0.16202135 -0.0071906022 -13.482736 0 1210000 -13.482736 -13.482736 0.017051066 -0.010563118 0.047349612 0.014366704 -13.482736 0 1210100 -13.482736 -13.482736 -0.01389977 -0.014758035 -0.028603751 0.0016624758 -13.482736 0 1210200 -13.482736 -13.482736 -0.0041017361 0.0058892927 -0.0028155247 -0.015378976 -13.482736 0 1210300 -13.482736 -13.482736 0.014242081 0.020286893 0.014956993 0.0074823578 -13.482736 0 1210400 -13.482736 -13.482736 0.00071678169 0.0019052634 0.0021729098 -0.0019278282 -13.482736 0 1210500 -13.482736 -13.482736 -0.00012894871 0.00011783389 0.00043867321 -0.00094335324 -13.482736 0 1210600 -13.482736 -13.482736 -0.0015471342 -0.0012791464 -0.0004491347 -0.0029131216 -13.482736 0 1210700 -13.482736 -13.482736 2.6570682e-05 7.0948353e-05 -2.4056819e-06 1.1169374e-05 -13.482736 0 1210800 -13.482736 -13.482736 3.1990899e-05 -3.7000823e-05 7.9846801e-05 5.3126719e-05 -13.482736 0 1210900 -13.482736 -13.482736 2.5215321e-06 1.6647648e-07 6.607557e-06 7.9056293e-07 -13.482736 0 1210990 -13.482736 -13.482736 -3.0151461e-09 -2.9862217e-07 4.6485598e-07 -1.7527926e-07 -13.482736 0 Loop time of 9.33912 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4823685865 -13.4827361345 -13.4827361345 Force two-norm initial, final = 0.0845106 4.6157e-09 Force max component initial, final = 0.0786242 1.5072e-09 Final line search alpha, max atom move = 0.5 7.53601e-10 Iterations, force evaluations = 1413 2822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0379 | 9.0379 | 9.0379 | 0.0 | 96.78 Neigh | 0.023948 | 0.023948 | 0.023948 | 0.0 | 0.26 Comm | 0.070319 | 0.070319 | 0.070319 | 0.0 | 0.75 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.02 Other | | 0.2051 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 1210990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210990 -13.487928 -13.487928 -8.0781414 5.983059 -6.993869 -23.223614 -13.487928 0 1211000 -13.488152 -13.488152 1.2791351 3.3916556 5.8316822 -5.3859323 -13.488152 0 1211100 -13.488265 -13.488265 -0.0030540763 0.42125268 -0.45812477 0.027709867 -13.488265 0 1211200 -13.488265 -13.488265 -0.010201793 -0.01836952 -0.0068794563 -0.0053564033 -13.488265 0 1211300 -13.488265 -13.488265 0.0058204671 0.0051241284 0.0068314579 0.0055058151 -13.488265 0 1211400 -13.488265 -13.488265 -0.00018473542 -0.0024885403 -0.0026869546 0.0046212886 -13.488265 0 1211500 -13.488265 -13.488265 0.010824917 0.0044713629 0.0081229781 0.019880409 -13.488265 0 1211600 -13.488265 -13.488265 0.0016242876 0.0019087607 0.0021369614 0.00082714055 -13.488265 0 1211700 -13.488265 -13.488265 8.1662416e-06 7.3429288e-05 8.9526028e-05 -0.00013845659 -13.488265 0 1211800 -13.488265 -13.488265 -4.5075761e-05 -6.5269583e-05 -5.9984145e-05 -9.9735552e-06 -13.488265 0 1211900 -13.488265 -13.488265 -3.3208913e-05 -2.9815489e-05 -2.9109614e-05 -4.0701637e-05 -13.488265 0 1211908 -13.488265 -13.488265 -5.0350129e-05 -8.1985091e-05 -9.0819943e-05 2.1754647e-05 -13.488265 0 Loop time of 5.93175 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4879282674 -13.4882653933 -13.4882653933 Force two-norm initial, final = 0.0824515 4.10807e-07 Force max component initial, final = 0.0752916 2.9439e-07 Final line search alpha, max atom move = 1 2.9439e-07 Iterations, force evaluations = 918 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7279 | 5.7279 | 5.7279 | 0.0 | 96.56 Neigh | 0.026367 | 0.026367 | 0.026367 | 0.0 | 0.44 Comm | 0.045756 | 0.045756 | 0.045756 | 0.0 | 0.77 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.02 Other | | 0.1305 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211908 -13.492354 -13.492354 -6.1604151 6.7341051 -7.3153096 -17.900041 -13.492354 0 1212000 -13.492555 -13.492555 0.22520927 0.41651925 0.16666935 0.092439203 -13.492555 0 1212100 -13.492557 -13.492557 0.11841651 0.013202663 0.23773152 0.10431535 -13.492557 0 1212200 -13.492558 -13.492558 0.17633073 0.1361929 0.032510455 0.36028885 -13.492558 0 1212300 -13.492561 -13.492561 -0.055451608 0.22843698 -0.21023026 -0.18456155 -13.492561 0 1212400 -13.492561 -13.492561 -0.0092595049 -0.054800559 0.0016706354 0.025351409 -13.492561 0 1212500 -13.492561 -13.492561 0.024599303 0.035481379 0.045591537 -0.0072750069 -13.492561 0 1212600 -13.492561 -13.492561 -0.00026849966 0.017539148 -0.022102504 0.0037578572 -13.492561 0 1212700 -13.492561 -13.492561 0.0066369154 0.0069543442 0.010259668 0.0026967343 -13.492561 0 1212800 -13.492561 -13.492561 0.00024345255 0.00040220263 0.00041950222 -9.1347198e-05 -13.492561 0 1212900 -13.492561 -13.492561 3.9364975e-05 0.00020854913 0.00010461045 -0.00019506466 -13.492561 0 1213000 -13.492561 -13.492561 9.7120767e-05 0.00011923278 0.00010843327 6.3696249e-05 -13.492561 0 1213100 -13.492561 -13.492561 1.4371785e-06 2.6287835e-06 2.1442632e-06 -4.6151127e-07 -13.492561 0 1213200 -13.492561 -13.492561 1.0096819e-07 2.1579917e-07 3.1345154e-07 -2.2634614e-07 -13.492561 0 1213300 -13.492561 -13.492561 7.7476699e-09 2.0294369e-08 1.7017433e-08 -1.4068793e-08 -13.492561 0 1213400 -13.492561 -13.492561 1.3783379e-09 3.1766483e-09 6.7246027e-09 -5.7662373e-09 -13.492561 0 1213500 -13.492561 -13.492561 -8.6225594e-10 -5.6077848e-10 -1.8617757e-09 -1.642137e-10 -13.492561 0 1213563 -13.492561 -13.492561 1.0847328e-09 -4.2549192e-10 1.4330691e-09 2.246621e-09 -13.492561 0 Loop time of 10.8485 on 1 procs for 1655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4923537905 -13.4925610379 -13.4925610379 Force two-norm initial, final = 0.0674764 9.06685e-12 Force max component initial, final = 0.058016 7.282e-12 Final line search alpha, max atom move = 1 7.282e-12 Iterations, force evaluations = 1655 3306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.501 | 10.501 | 10.501 | 0.0 | 96.80 Neigh | 0.023712 | 0.023712 | 0.023712 | 0.0 | 0.22 Comm | 0.081985 | 0.081985 | 0.081985 | 0.0 | 0.76 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 0.02 Other | | 0.2396 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 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 : 1213563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213563 -13.494401 -13.494401 -2.8607631 7.0224719 -7.0857908 -8.5189705 -13.494401 0 1213600 -13.494445 -13.494445 -0.0061278074 -0.18749629 0.13075652 0.038356347 -13.494445 0 1213700 -13.494446 -13.494446 0.071888607 0.28130013 -0.17036514 0.10473083 -13.494446 0 1213800 -13.494447 -13.494447 -0.071849035 -0.027261472 0.023897905 -0.21218354 -13.494447 0 1213900 -13.494447 -13.494447 -0.077603262 -0.0407108 -0.11675572 -0.075343271 -13.494447 0 1214000 -13.494447 -13.494447 -0.0023095317 0.0049528736 -0.0058373111 -0.0060441576 -13.494447 0 1214100 -13.494447 -13.494447 -0.0010398159 0.0010322662 -0.002609192 -0.0015425219 -13.494447 0 1214200 -13.494447 -13.494447 -3.377348e-05 1.0832689e-05 -7.8895531e-05 -3.3257597e-05 -13.494447 0 1214269 -13.494447 -13.494447 1.0065868e-09 4.6866819e-09 -4.1117983e-09 2.444877e-09 -13.494447 0 Loop time of 4.65368 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4944005283 -13.4944473959 -13.4944473959 Force two-norm initial, final = 0.0428799 4.46042e-09 Force max component initial, final = 0.0276052 1.21476e-09 Final line search alpha, max atom move = 0.5 6.07382e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5082 | 4.5082 | 4.5082 | 0.0 | 96.87 Neigh | 0.0071881 | 0.0071881 | 0.0071881 | 0.0 | 0.15 Comm | 0.034865 | 0.034865 | 0.034865 | 0.0 | 0.75 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.02 Other | | 0.1025 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214269 -13.492934 -13.492934 2.3916212 7.1070493 -6.0725417 6.1403559 -13.492934 0 1214300 -13.492958 -13.492958 -0.31716834 -0.36642185 -0.049371221 -0.53571196 -13.492958 0 1214400 -13.492959 -13.492959 -0.014150234 0.038950377 -0.14091725 0.05951617 -13.492959 0 1214500 -13.492959 -13.492959 0.0071097686 -0.00027852629 0.014756036 0.0068517957 -13.492959 0 1214600 -13.492959 -13.492959 0.0050442835 0.0075201133 0.0023133575 0.0052993796 -13.492959 0 1214656 -13.492959 -13.492959 -1.1509966e-06 -3.1425676e-06 -3.1194755e-05 3.0884333e-05 -13.492959 0 Loop time of 2.4972 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4929341748 -13.4929593039 -13.4929593039 Force two-norm initial, final = 0.0364832 9.46653e-07 Force max component initial, final = 0.0230278 2.32588e-07 Final line search alpha, max atom move = 0.5 1.16294e-07 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.421 | 2.421 | 2.421 | 0.0 | 96.95 Neigh | 0.003283 | 0.003283 | 0.003283 | 0.0 | 0.13 Comm | 0.018235 | 0.018235 | 0.018235 | 0.0 | 0.73 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.00 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.02 Other | | 0.05416 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214656 -13.487631 -13.487631 8.2753584 6.5134631 -4.4429308 22.755543 -13.487631 0 1214700 -13.487911 -13.487911 0.21301625 0.17659836 0.30155617 0.16089421 -13.487911 0 1214800 -13.487921 -13.487921 -0.029055695 -0.0088255449 -0.056151765 -0.022189776 -13.487921 0 1214900 -13.487921 -13.487921 -0.013232385 -0.029572854 -0.032220309 0.022096007 -13.487921 0 1215000 -13.487921 -13.487921 -0.0029079722 -0.0051177632 0.0089936787 -0.012599832 -13.487921 0 1215100 -13.487921 -13.487921 -0.0018924342 0.0005163092 -0.00052289157 -0.0056707202 -13.487921 0 1215200 -13.487921 -13.487921 -0.0036122573 0.00035150133 0.00085787734 -0.012046151 -13.487921 0 1215300 -13.487921 -13.487921 -0.0026468159 -0.00085106266 0.00072659766 -0.0078159826 -13.487921 0 1215400 -13.487921 -13.487921 -0.0011236355 -0.0016841919 0.00034535252 -0.0020320672 -13.487921 0 1215433 -13.487921 -13.487921 -1.8970171e-06 1.4693847e-05 -1.5473612e-05 -4.9112859e-06 -13.487921 0 Loop time of 5.11258 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4876310465 -13.4879211214 -13.4879211214 Force two-norm initial, final = 0.0795651 6.49271e-07 Force max component initial, final = 0.0737364 1.31963e-07 Final line search alpha, max atom move = 0.5 6.59817e-08 Iterations, force evaluations = 777 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9418 | 4.9418 | 4.9418 | 0.0 | 96.66 Neigh | 0.020708 | 0.020708 | 0.020708 | 0.0 | 0.41 Comm | 0.038317 | 0.038317 | 0.038317 | 0.0 | 0.75 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.02 Other | | 0.1108 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1215433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215433 -13.479357 -13.479357 13.050974 4.7430169 -2.757016 37.166922 -13.479357 0 1215500 -13.480077 -13.480077 0.33459708 0.37737498 0.44501136 0.18140491 -13.480077 0 1215600 -13.48009 -13.48009 0.052830464 -0.10176319 -0.26687119 0.52712577 -13.48009 0 1215700 -13.480091 -13.480091 0.030974063 0.11144846 0.074649682 -0.093175955 -13.480091 0 1215800 -13.480091 -13.480091 0.010300994 0.079921368 -0.092602464 0.043584078 -13.480091 0 1215900 -13.480091 -13.480091 -0.0033395489 0.0026934906 0.010320953 -0.023033091 -13.480091 0 1216000 -13.480091 -13.480091 -0.0027014003 -0.0094379836 -0.0004265236 0.0017603063 -13.480091 0 1216100 -13.480091 -13.480091 0.0011754714 0.0024486489 -9.4114734e-05 0.00117188 -13.480091 0 1216200 -13.480091 -13.480091 -0.00012948375 -0.00038409487 -8.5189404e-05 8.0833033e-05 -13.480091 0 1216300 -13.480091 -13.480091 9.6313666e-05 5.9329246e-05 0.00014113846 8.847329e-05 -13.480091 0 1216400 -13.480091 -13.480091 -5.2621444e-05 -6.2149833e-05 1.5249122e-05 -0.00011096362 -13.480091 0 1216496 -13.480091 -13.480091 1.3149034e-07 2.2043932e-07 6.8849157e-09 1.6714678e-07 -13.480091 0 Loop time of 6.9507 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4793566023 -13.4800908206 -13.4800908206 Force two-norm initial, final = 0.124372 5.11187e-08 Force max component initial, final = 0.120466 9.74632e-09 Final line search alpha, max atom move = 0.5 4.87316e-09 Iterations, force evaluations = 1063 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7245 | 6.7245 | 6.7245 | 0.0 | 96.75 Neigh | 0.021963 | 0.021963 | 0.021963 | 0.0 | 0.32 Comm | 0.052019 | 0.052019 | 0.052019 | 0.0 | 0.75 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.02 Other | | 0.1508 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 1216496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216496 -13.469572 -13.469572 16.174342 2.9209232 -1.2297196 46.831824 -13.469572 0 1216500 -13.469723 -13.469723 -21.144309 -36.946985 -39.02724 12.541298 -13.469723 0 1216600 -13.470679 -13.470679 0.23906102 -0.16979406 -0.13636637 1.0233435 -13.470679 0 1216700 -13.470682 -13.470682 -0.036346421 0.009941694 -0.036054212 -0.082926745 -13.470682 0 1216800 -13.470682 -13.470682 -0.062877743 -0.24876204 -0.055537055 0.11566587 -13.470682 0 1216900 -13.470682 -13.470682 -0.013778985 -0.00044072162 -0.012205693 -0.028690541 -13.470682 0 1217000 -13.470682 -13.470682 -0.00089557379 -0.0013389425 -0.00091651199 -0.00043126694 -13.470682 0 1217100 -13.470682 -13.470682 0.00039105499 0.0014684552 0.001887744 -0.0021830342 -13.470682 0 1217200 -13.470682 -13.470682 -7.512998e-06 2.3812222e-06 9.1861941e-05 -0.00011678216 -13.470682 0 1217272 -13.470682 -13.470682 2.2312759e-06 6.2922271e-06 -7.6449414e-07 1.1660947e-06 -13.470682 0 Loop time of 5.0362 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4695724485 -13.4706822469 -13.4706822469 Force two-norm initial, final = 0.15542 2.97102e-08 Force max component initial, final = 0.151852 2.0415e-08 Final line search alpha, max atom move = 0.5 1.02075e-08 Iterations, force evaluations = 776 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8502 | 4.8502 | 4.8502 | 0.0 | 96.31 Neigh | 0.034591 | 0.034591 | 0.034591 | 0.0 | 0.69 Comm | 0.039681 | 0.039681 | 0.039681 | 0.0 | 0.79 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.02 Other | | 0.1108 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 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 : 1217272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217272 -13.459587 -13.459587 17.149465 0.9197395 -0.24399506 50.772651 -13.459587 0 1217300 -13.460742 -13.460742 -0.07880978 -0.27746579 0.16257184 -0.12153539 -13.460742 0 1217400 -13.460843 -13.460843 0.3277043 0.80306821 -0.11343281 0.2934775 -13.460843 0 1217500 -13.460847 -13.460847 0.0088444152 0.045450841 0.0042326867 -0.023150282 -13.460847 0 1217600 -13.460847 -13.460847 -0.015819174 -0.03692331 -0.03278001 0.022245799 -13.460847 0 1217700 -13.460847 -13.460847 -0.0011930764 0.0005620932 0.0017079592 -0.0058492817 -13.460847 0 1217800 -13.460847 -13.460847 7.8003896e-05 6.4220603e-05 6.3211734e-05 0.00010657935 -13.460847 0 1217900 -13.460847 -13.460847 -2.3652704e-05 -3.1093973e-05 -3.3656852e-05 -6.2072861e-06 -13.460847 0 1217976 -13.460847 -13.460847 7.2028153e-08 8.3611547e-08 1.0178747e-07 3.0685444e-08 -13.460847 0 Loop time of 4.61896 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4595865159 -13.4608473134 -13.4608473134 Force two-norm initial, final = 0.168146 1.07372e-09 Force max component initial, final = 0.164713 3.3038e-10 Final line search alpha, max atom move = 0.5 1.6519e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4498 | 4.4498 | 4.4498 | 0.0 | 96.34 Neigh | 0.030432 | 0.030432 | 0.030432 | 0.0 | 0.66 Comm | 0.036304 | 0.036304 | 0.036304 | 0.0 | 0.79 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.02 Other | | 0.1015 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 1217976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217976 -13.450172 -13.450172 16.480029 -0.92533457 0.29306147 50.072361 -13.450172 0 1218000 -13.45127 -13.45127 -0.20854555 0.079990719 -0.060679593 -0.64494779 -13.45127 0 1218100 -13.451376 -13.451376 0.49386493 0.79454442 -0.44858991 1.1356403 -13.451376 0 1218200 -13.451381 -13.451381 -0.35004882 -0.55845189 -0.32382104 -0.16787354 -13.451381 0 1218300 -13.451381 -13.451381 0.0040235505 -0.0095280513 0.02744021 -0.0058415071 -13.451381 0 1218400 -13.451381 -13.451381 0.00023282233 3.1690584e-05 -0.0013158258 0.0019826022 -13.451381 0 1218500 -13.451381 -13.451381 -3.139927e-05 7.667013e-05 -7.0645934e-05 -0.00010022201 -13.451381 0 1218540 -13.451381 -13.451381 -8.5209213e-09 8.0735561e-07 -2.8471627e-06 2.0142443e-06 -13.451381 0 Loop time of 3.65859 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4501723499 -13.4513812481 -13.4513812481 Force two-norm initial, final = 0.165839 1.38657e-08 Force max component initial, final = 0.162532 9.24636e-09 Final line search alpha, max atom move = 0.5 4.62318e-09 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5136 | 3.5136 | 3.5136 | 0.0 | 96.04 Neigh | 0.034889 | 0.034889 | 0.034889 | 0.0 | 0.95 Comm | 0.029566 | 0.029566 | 0.029566 | 0.0 | 0.81 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.02 Other | | 0.07982 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 1218540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218540 -13.441705 -13.441705 15.225145 -1.7258499 0.52079443 46.88049 -13.441705 0 1218600 -13.442717 -13.442717 -0.10700543 -0.058251728 -0.39867079 0.13590622 -13.442717 0 1218700 -13.44275 -13.44275 -0.090211587 -0.24822009 0.047066215 -0.069480885 -13.44275 0 1218800 -13.44275 -13.44275 -0.16448771 -0.28449676 -0.020063548 -0.18890281 -13.44275 0 1218900 -13.442751 -13.442751 0.005424114 0.0061318789 -0.0026654249 0.012805888 -13.442751 0 1219000 -13.442751 -13.442751 0.0020582252 0.0016291286 0.006201488 -0.0016559411 -13.442751 0 1219100 -13.442751 -13.442751 0.0025740775 0.0043171089 0.0058147603 -0.0024096366 -13.442751 0 1219200 -13.442751 -13.442751 0.00030902329 0.001005103 -0.00048150344 0.00040347036 -13.442751 0 1219300 -13.442751 -13.442751 -3.63185e-05 -0.00017173113 3.9471609e-05 2.3304024e-05 -13.442751 0 1219400 -13.442751 -13.442751 2.1829765e-05 4.8684229e-05 7.1039698e-06 9.7010972e-06 -13.442751 0 1219500 -13.442751 -13.442751 -4.3031236e-08 -1.2456416e-07 -2.9088734e-08 2.4559189e-08 -13.442751 0 1219562 -13.442751 -13.442751 2.3444477e-09 -6.7241293e-08 3.3842027e-08 4.0432609e-08 -13.442751 0 Loop time of 6.68964 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.441704768 -13.4427505325 -13.4427505325 Force two-norm initial, final = 0.155328 2.98748e-10 Force max component initial, final = 0.152257 2.1852e-10 Final line search alpha, max atom move = 1 2.1852e-10 Iterations, force evaluations = 1022 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4598 | 6.4598 | 6.4598 | 0.0 | 96.56 Neigh | 0.030911 | 0.030911 | 0.030911 | 0.0 | 0.46 Comm | 0.05125 | 0.05125 | 0.05125 | 0.0 | 0.77 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.02 Other | | 0.1464 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219562 -13.445075 -13.445075 -3.7862808 -0.94051595 1.1710519 -11.589378 -13.445075 0 1219600 -13.445144 -13.445144 -0.31236625 -0.36632794 0.39272176 -0.96349258 -13.445144 0 1219700 -13.44515 -13.44515 -0.050803167 -0.31601275 -0.16022768 0.32383093 -13.44515 0 1219800 -13.44515 -13.44515 0.0079713021 0.033425802 -0.028299786 0.01878789 -13.44515 0 1219900 -13.44515 -13.44515 -0.010640107 -2.3947753e-05 -0.017720453 -0.014175921 -13.44515 0 1220000 -13.44515 -13.44515 -0.0012675542 0.0070550675 0.0068797269 -0.017737457 -13.44515 0 1220100 -13.44515 -13.44515 -0.0031056827 -0.0012218449 -0.0022160915 -0.0058791116 -13.44515 0 1220200 -13.44515 -13.44515 -0.00036117242 -0.00062005925 -0.00029255897 -0.00017089903 -13.44515 0 1220220 -13.44515 -13.44515 -2.2779394e-05 -4.2773586e-05 -5.9420965e-05 3.385637e-05 -13.44515 0 Loop time of 4.25169 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4450745605 -13.4451500167 -13.4451500167 Force two-norm initial, final = 0.0386775 4.04969e-07 Force max component initial, final = 0.0376597 1.93056e-07 Final line search alpha, max atom move = 1 1.93056e-07 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1138 | 4.1138 | 4.1138 | 0.0 | 96.76 Neigh | 0.013517 | 0.013517 | 0.013517 | 0.0 | 0.32 Comm | 0.031474 | 0.031474 | 0.031474 | 0.0 | 0.74 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.02 Other | | 0.09205 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 1220220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220220 -13.436755 -13.436755 13.498203 -2.0961067 1.0337603 41.556956 -13.436755 0 1220300 -13.437567 -13.437567 0.38528112 0.85905561 -0.049794828 0.34658257 -13.437567 0 1220400 -13.437578 -13.437578 0.042096434 0.033407787 0.051401682 0.041479835 -13.437578 0 1220500 -13.437578 -13.437578 0.0043869852 0.0041173674 0.0028498745 0.0061937136 -13.437578 0 1220600 -13.437578 -13.437578 0.055782135 0.12434796 0.10306116 -0.060062716 -13.437578 0 1220700 -13.437579 -13.437579 -0.001579542 0.0067397329 2.3694096e-05 -0.011502053 -13.437579 0 1220800 -13.437579 -13.437579 -0.0030537038 -0.0129223 -0.0043618987 0.0081230877 -13.437579 0 1220900 -13.437579 -13.437579 -4.7055537e-05 -0.00034771526 0.0002264182 -1.9869553e-05 -13.437579 0 1220940 -13.437579 -13.437579 -3.9677815e-06 0.00016284656 0.00014016321 -0.00031491312 -13.437579 0 Loop time of 4.74555 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4367551083 -13.4375785449 -13.4375785449 Force two-norm initial, final = 0.137797 1.39333e-06 Force max component initial, final = 0.135019 1.02314e-06 Final line search alpha, max atom move = 0.5 5.11568e-07 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5796 | 4.5796 | 4.5796 | 0.0 | 96.50 Neigh | 0.02808 | 0.02808 | 0.02808 | 0.0 | 0.59 Comm | 0.035555 | 0.035555 | 0.035555 | 0.0 | 0.75 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.02 Other | | 0.1013 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1220940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220940 -13.430463 -13.430463 11.486612 -2.4340274 0.88789595 36.005966 -13.430463 0 1221000 -13.431044 -13.431044 0.35592379 0.9949455 -0.61095565 0.68378152 -13.431044 0 1221100 -13.431083 -13.431083 -0.15799875 -0.0082920028 -0.28428789 -0.18141636 -13.431083 0 1221200 -13.431084 -13.431084 -0.017034046 0.030509296 -0.026948107 -0.054663327 -13.431084 0 1221300 -13.431084 -13.431084 -0.095738727 -0.098545478 -0.095949154 -0.092721549 -13.431084 0 1221400 -13.431084 -13.431084 -0.0039516712 -0.00096189855 -0.0071960879 -0.0036970273 -13.431084 0 1221500 -13.431084 -13.431084 0.009376933 0.026359937 -0.0035296378 0.0053005002 -13.431084 0 1221600 -13.431084 -13.431084 0.00091474464 0.0022943088 0.0023029269 -0.0018530018 -13.431084 0 1221698 -13.431084 -13.431084 -6.3553242e-05 -0.00014426585 -0.00012604139 7.9647523e-05 -13.431084 0 Loop time of 4.90934 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.430463068 -13.4310842414 -13.4310842414 Force two-norm initial, final = 0.119513 1.08689e-06 Force max component initial, final = 0.11704 4.69176e-07 Final line search alpha, max atom move = 1 4.69176e-07 Iterations, force evaluations = 758 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7373 | 4.7373 | 4.7373 | 0.0 | 96.49 Neigh | 0.02868 | 0.02868 | 0.02868 | 0.0 | 0.58 Comm | 0.03705 | 0.03705 | 0.03705 | 0.0 | 0.75 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.02 Other | | 0.1054 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1221698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221698 -13.425253 -13.425253 9.4810674 -2.4805727 0.84344925 30.080326 -13.425253 0 1221700 -13.425279 -13.425279 -0.25539651 1.2841576 1.2581566 -3.3085037 -13.425279 0 1221800 -13.425682 -13.425682 0.8263416 0.44057424 1.6742642 0.36418641 -13.425682 0 1221900 -13.42569 -13.42569 0.010607965 0.077276392 0.072765371 -0.11821787 -13.42569 0 1222000 -13.42569 -13.42569 -0.018041529 0.0071034944 -0.0077333214 -0.05349476 -13.42569 0 1222100 -13.425691 -13.425691 -0.015962694 -0.027232543 0.00052763601 -0.021183175 -13.425691 0 1222200 -13.425691 -13.425691 -0.0043090809 -0.001334841 -0.0036195413 -0.0079728605 -13.425691 0 1222300 -13.425691 -13.425691 -0.00033964409 0.00053899249 -0.0011866213 -0.00037130344 -13.425691 0 1222400 -13.425691 -13.425691 -0.00084488521 -0.00030365174 -0.0013423981 -0.00088860582 -13.425691 0 1222487 -13.425691 -13.425691 4.322466e-06 4.5350537e-05 -2.2611407e-05 -9.771732e-06 -13.425691 0 Loop time of 5.12832 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4252528714 -13.4256906403 -13.4256906403 Force two-norm initial, final = 0.0999676 6.49796e-07 Force max component initial, final = 0.0978206 1.94993e-07 Final line search alpha, max atom move = 0.5 9.74966e-08 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9618 | 4.9618 | 4.9618 | 0.0 | 96.75 Neigh | 0.019026 | 0.019026 | 0.019026 | 0.0 | 0.37 Comm | 0.037498 | 0.037498 | 0.037498 | 0.0 | 0.73 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.02 Other | | 0.109 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1222487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222487 -13.421093 -13.421093 7.5723517 -2.0388886 0.62497772 24.130966 -13.421093 0 1222500 -13.421321 -13.421321 0.055365076 0.38561317 0.42463428 -0.64415222 -13.421321 0 1222600 -13.421375 -13.421375 -0.07238908 -0.02084357 -0.12786096 -0.068462709 -13.421375 0 1222700 -13.421378 -13.421378 -0.0047697974 0.02385722 -0.071778565 0.033611953 -13.421378 0 1222800 -13.421378 -13.421378 0.016071197 0.016110278 0.011382753 0.020720561 -13.421378 0 1222849 -13.421378 -13.421378 -0.00023188131 0.00011381275 -0.00036139485 -0.00044806183 -13.421378 0 Loop time of 2.33439 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.421093154 -13.4213781986 -13.4213781986 Force two-norm initial, final = 0.0802087 2.30907e-06 Force max component initial, final = 0.0785022 1.45763e-06 Final line search alpha, max atom move = 0.5 7.28813e-07 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2448 | 2.2448 | 2.2448 | 0.0 | 96.16 Neigh | 0.021153 | 0.021153 | 0.021153 | 0.0 | 0.91 Comm | 0.017902 | 0.017902 | 0.017902 | 0.0 | 0.77 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.02 Other | | 0.05005 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222849 -13.41795 -13.41795 5.6204863 -1.8668269 0.58874403 18.139542 -13.41795 0 1222900 -13.418111 -13.418111 -0.079590816 -0.047116049 -0.14088171 -0.050774686 -13.418111 0 1223000 -13.418114 -13.418114 0.24605919 0.27177391 0.16636106 0.3000426 -13.418114 0 1223100 -13.418115 -13.418115 0.0050578553 0.030123489 0.0048918754 -0.019841799 -13.418115 0 1223200 -13.418115 -13.418115 -0.0076398337 -0.0020630881 -0.0086784515 -0.012177961 -13.418115 0 1223300 -13.418115 -13.418115 -0.0023823888 -5.6102498e-06 -0.0063484535 -0.00079310256 -13.418115 0 1223400 -13.418115 -13.418115 0.0010980003 -0.0012852315 0.0022144852 0.0023647471 -13.418115 0 1223500 -13.418115 -13.418115 0.0015124721 0.004310097 0.00068270671 -0.00045538749 -13.418115 0 1223506 -13.418115 -13.418115 -0.00082448599 -0.0010025166 -0.00068135342 -0.00078958801 -13.418115 0 Loop time of 4.15278 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 = -13.417950127 -13.4181148487 -13.4181148487 Force two-norm initial, final = 0.0604204 4.83989e-06 Force max component initial, final = 0.059029 3.26318e-06 Final line search alpha, max atom move = 1 3.26318e-06 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0181 | 4.0181 | 4.0181 | 0.0 | 96.76 Neigh | 0.013538 | 0.013538 | 0.013538 | 0.0 | 0.33 Comm | 0.030969 | 0.030969 | 0.030969 | 0.0 | 0.75 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.02 Other | | 0.08928 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1223506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223506 -13.415782 -13.415782 3.8537549 -1.3262992 0.35032275 12.537241 -13.415782 0 1223600 -13.415859 -13.415859 0.3210106 0.40166164 0.39885503 0.16251514 -13.415859 0 1223700 -13.415861 -13.415861 -0.038772287 0.085495197 -0.13230322 -0.069508833 -13.415861 0 1223800 -13.415861 -13.415861 0.0099194212 0.097705177 -0.089282132 0.021335219 -13.415861 0 1223900 -13.415861 -13.415861 -0.011608517 -0.00087315836 -0.01778774 -0.016164652 -13.415861 0 1224000 -13.415861 -13.415861 -0.0021341407 -0.0089534845 -0.0078764044 0.010427467 -13.415861 0 1224100 -13.415861 -13.415861 0.01171323 0.0067271557 0.014043988 0.014368547 -13.415861 0 1224200 -13.415861 -13.415861 -0.00030787915 0.0031791088 -0.0017545126 -0.0023482337 -13.415861 0 1224300 -13.415861 -13.415861 0.00042386791 0.00021835901 0.0006277676 0.00042547713 -13.415861 0 1224400 -13.415861 -13.415861 -2.2393452e-06 -2.606575e-06 -3.0235216e-06 -1.0879388e-06 -13.415861 0 1224500 -13.415861 -13.415861 4.4675513e-09 2.3381477e-09 1.2292954e-08 -1.2284481e-09 -13.415861 0 1224600 -13.415861 -13.415861 -4.5577309e-10 -6.0409852e-09 2.8531137e-09 1.8205522e-09 -13.415861 0 1224633 -13.415861 -13.415861 1.8846752e-09 1.5145284e-09 1.7459341e-09 2.3935631e-09 -13.415861 0 Loop time of 7.33662 on 1 procs for 1127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4157815327 -13.4158611577 -13.4158611577 Force two-norm initial, final = 0.0417615 1.08529e-11 Force max component initial, final = 0.0408076 7.79085e-12 Final line search alpha, max atom move = 1 7.79085e-12 Iterations, force evaluations = 1127 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.11 | 7.11 | 7.11 | 0.0 | 96.91 Neigh | 0.013452 | 0.013452 | 0.013452 | 0.0 | 0.18 Comm | 0.053291 | 0.053291 | 0.053291 | 0.0 | 0.73 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.02 Other | | 0.1584 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1224633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224633 -13.414573 -13.414573 2.2576699 -0.53937282 0.22059967 7.0917828 -13.414573 0 1224700 -13.414598 -13.414598 -0.053351933 -0.042921465 -0.092579074 -0.024555259 -13.414598 0 1224800 -13.414599 -13.414599 -0.058304011 -0.05866337 -0.10403813 -0.012210527 -13.414599 0 1224900 -13.414599 -13.414599 0.00090905888 0.00076399379 -0.0005132357 0.0024764185 -13.414599 0 1224988 -13.414599 -13.414599 -5.4574581e-06 -7.2063353e-06 -4.2935482e-06 -4.8724907e-06 -13.414599 0 Loop time of 2.24942 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4145732988 -13.4145988618 -13.4145988618 Force two-norm initial, final = 0.0235589 9.97209e-07 Force max component initial, final = 0.0230869 1.81706e-07 Final line search alpha, max atom move = 0.5 9.08531e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.178 | 2.178 | 2.178 | 0.0 | 96.82 Neigh | 0.006222 | 0.006222 | 0.006222 | 0.0 | 0.28 Comm | 0.0165 | 0.0165 | 0.0165 | 0.0 | 0.73 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.02 Other | | 0.04823 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1224988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224988 -13.414298 -13.414298 0.55405231 -0.067929449 0.0094589847 1.7206274 -13.414298 0 1225000 -13.414299 -13.414299 0.018681327 0.052329689 0.0065733746 -0.0028590816 -13.414299 0 1225100 -13.414299 -13.414299 0.0052023845 0.0099107375 0.0068695577 -0.0011731417 -13.414299 0 1225200 -13.414299 -13.414299 0.0012039776 -0.00064135072 0.0018346865 0.0024185969 -13.414299 0 1225288 -13.414299 -13.414299 3.3477792e-06 1.1707291e-06 3.739838e-06 5.1327704e-06 -13.414299 0 Loop time of 1.89355 on 1 procs for 300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4142979127 -13.4142994195 -13.4142994195 Force two-norm initial, final = 0.0056992 2.74119e-08 Force max component initial, final = 0.00560194 1.67111e-08 Final line search alpha, max atom move = 1 1.67111e-08 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8369 | 1.8369 | 1.8369 | 0.0 | 97.01 Neigh | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.09 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 0.73 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.02 Other | | 0.04089 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1225288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225288 -13.414952 -13.414952 -1.10216 0.35250771 -0.018853495 -3.6401343 -13.414952 0 1225300 -13.414958 -13.414958 0.04901278 0.085346874 0.086737505 -0.02504604 -13.414958 0 1225400 -13.414959 -13.414959 0.0028182473 0.0031144539 0.0040328096 0.0013074785 -13.414959 0 1225500 -13.414959 -13.414959 -0.0025459957 0.00018065269 -0.004419359 -0.0033992807 -13.414959 0 1225600 -13.414959 -13.414959 0.00061989537 0.00013956624 0.0010790354 0.00064108444 -13.414959 0 1225643 -13.414959 -13.414959 -9.1122486e-10 -2.5987678e-07 8.6297007e-07 -6.0582697e-07 -13.414959 0 Loop time of 2.24309 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4149524359 -13.4149591445 -13.4149591445 Force two-norm initial, final = 0.012098 9.97645e-08 Force max component initial, final = 0.0118517 2.20288e-08 Final line search alpha, max atom move = 0.5 1.10144e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1758 | 2.1758 | 2.1758 | 0.0 | 97.00 Neigh | 0.002192 | 0.002192 | 0.002192 | 0.0 | 0.10 Comm | 0.016338 | 0.016338 | 0.016338 | 0.0 | 0.73 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.02 Other | | 0.0483 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225643 -13.416551 -13.416551 -2.6923131 0.81205443 -0.26085358 -8.6281402 -13.416551 0 1225700 -13.41659 -13.41659 0.064820322 0.60522242 0.012866667 -0.42362812 -13.41659 0 1225800 -13.416591 -13.416591 -0.0095844866 -0.0050389558 0.024037872 -0.047752376 -13.416591 0 1225900 -13.416591 -13.416591 -0.019213667 -0.022134341 -0.035835104 0.000328446 -13.416591 0 1226000 -13.416591 -13.416591 -0.00045499059 -0.005221231 0.0058926504 -0.0020363912 -13.416591 0 1226091 -13.416591 -13.416591 0.00064947256 0.00041079314 0.00062758977 0.00091003478 -13.416591 0 Loop time of 2.87418 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4165505549 -13.4165906748 -13.4165906748 Force two-norm initial, final = 0.0287079 4.41997e-06 Force max component initial, final = 0.0280904 2.96277e-06 Final line search alpha, max atom move = 1 2.96277e-06 Iterations, force evaluations = 448 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7826 | 2.7826 | 2.7826 | 0.0 | 96.82 Neigh | 0.0078228 | 0.0078228 | 0.0078228 | 0.0 | 0.27 Comm | 0.021258 | 0.021258 | 0.021258 | 0.0 | 0.74 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.02 Other | | 0.06188 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226091 -13.419104 -13.419104 -4.2542293 1.23465 -0.39696678 -13.600371 -13.419104 0 1226100 -13.419178 -13.419178 0.79253706 -1.0400352 6.2696242 -2.8519778 -13.419178 0 1226200 -13.419198 -13.419198 -0.21309642 -0.25500769 -0.23866858 -0.14561299 -13.419198 0 1226300 -13.419203 -13.419203 -0.19892815 -0.30422613 -0.069991873 -0.22256644 -13.419203 0 1226400 -13.419205 -13.419205 0.09584038 0.12239088 0.0012649224 0.16386533 -13.419205 0 1226500 -13.419206 -13.419206 0.025089083 0.069791526 -0.0037791802 0.0092549044 -13.419206 0 1226600 -13.419206 -13.419206 0.0020444044 0.0002284628 0.0026967321 0.0032080184 -13.419206 0 1226700 -13.419206 -13.419206 0.001604472 0.002946869 0.0012207247 0.00064582225 -13.419206 0 1226797 -13.419206 -13.419206 1.0838466e-08 -1.742849e-07 1.2410409e-08 1.9438989e-07 -13.419206 0 Loop time of 4.63055 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4191042757 -13.4192060115 -13.4192060115 Force two-norm initial, final = 0.0452369 4.64861e-08 Force max component initial, final = 0.0442731 1.09125e-08 Final line search alpha, max atom move = 0.5 5.45626e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4902 | 4.4902 | 4.4902 | 0.0 | 96.97 Neigh | 0.0077746 | 0.0077746 | 0.0077746 | 0.0 | 0.17 Comm | 0.033195 | 0.033195 | 0.033195 | 0.0 | 0.72 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.02 Other | | 0.09841 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226797 -13.422646 -13.422646 -5.8386063 1.5030773 -0.54387969 -18.475016 -13.422646 0 1226800 -13.422659 -13.422659 1.475186 -4.2374115 -1.3897466 10.052716 -13.422659 0 1226900 -13.422837 -13.422837 -0.01597375 0.081579728 -0.090549245 -0.038951735 -13.422837 0 1227000 -13.422837 -13.422837 0.0006073908 0.0014793336 0.002364476 -0.0020216373 -13.422837 0 1227100 -13.422837 -13.422837 2.3263212e-05 0.00039919782 -0.00040765883 7.8250646e-05 -13.422837 0 1227152 -13.422837 -13.422837 -2.9553302e-08 1.8028527e-06 -4.9981219e-07 -1.3917004e-06 -13.422837 0 Loop time of 2.32831 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.422645531 -13.4228372336 -13.4228372336 Force two-norm initial, final = 0.0614016 2.25866e-07 Force max component initial, final = 0.0601302 5.67456e-08 Final line search alpha, max atom move = 0.5 2.83728e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.247 | 2.247 | 2.247 | 0.0 | 96.51 Neigh | 0.014079 | 0.014079 | 0.014079 | 0.0 | 0.60 Comm | 0.01738 | 0.01738 | 0.01738 | 0.0 | 0.75 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.02 Other | | 0.04935 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 15 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 : 1227152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227152 -13.427218 -13.427218 -7.2728146 1.9394139 -0.69586685 -23.061991 -13.427218 0 1227200 -13.427506 -13.427506 -1.3111907 -1.9684471 -1.6724322 -0.29269278 -13.427506 0 1227300 -13.427519 -13.427519 0.07548536 -0.52849974 -0.10552075 0.86047657 -13.427519 0 1227400 -13.427522 -13.427522 0.08363088 -0.023634473 0.23115689 0.043370228 -13.427522 0 1227500 -13.427524 -13.427524 -0.25843192 -0.38990895 0.049091751 -0.43447855 -13.427524 0 1227600 -13.427526 -13.427526 0.028977366 0.023762733 0.10409451 -0.040925144 -13.427526 0 1227700 -13.427526 -13.427526 0.0022707919 0.0059385505 0.0053525524 -0.0044787272 -13.427526 0 1227800 -13.427526 -13.427526 0.0028328454 0.0044901323 0.0058395042 -0.0018311002 -13.427526 0 1227900 -13.427526 -13.427526 0.0034678768 0.0061132188 0.00054280257 0.0037476091 -13.427526 0 1227977 -13.427526 -13.427526 -0.0001255542 -0.0001987633 -7.7655469e-05 -0.00010024384 -13.427526 0 Loop time of 5.33687 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4272182473 -13.4275260899 -13.4275260899 Force two-norm initial, final = 0.0766772 8.81798e-07 Force max component initial, final = 0.0750398 6.46509e-07 Final line search alpha, max atom move = 1 6.46509e-07 Iterations, force evaluations = 825 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1571 | 5.1571 | 5.1571 | 0.0 | 96.63 Neigh | 0.024097 | 0.024097 | 0.024097 | 0.0 | 0.45 Comm | 0.039693 | 0.039693 | 0.039693 | 0.0 | 0.74 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.02 Other | | 0.115 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1227977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227977 -13.432854 -13.432854 -8.8538295 1.9717061 -0.76805296 -27.765142 -13.432854 0 1228000 -13.433231 -13.433231 -2.1417159 -3.2567225 -2.9366361 -0.23178901 -13.433231 0 1228100 -13.433305 -13.433305 -0.085177014 -0.090201822 -0.09039021 -0.074939011 -13.433305 0 1228200 -13.433306 -13.433306 -0.0078118531 -0.069511126 0.031734939 0.014340628 -13.433306 0 1228300 -13.433306 -13.433306 0.0026408616 0.016661288 4.5990143e-05 -0.0087846934 -13.433306 0 1228400 -13.433306 -13.433306 0.0055394602 0.034965357 0.0044090334 -0.02275601 -13.433306 0 1228500 -13.433306 -13.433306 0.01002017 0.017741476 0.008195614 0.0041234189 -13.433306 0 1228600 -13.433306 -13.433306 0.0047699935 0.0054125724 0.00013903035 0.0087583778 -13.433306 0 1228700 -13.433306 -13.433306 -8.4672858e-05 0.00046888889 -0.00070786434 -1.5043123e-05 -13.433306 0 1228800 -13.433306 -13.433306 -1.4225552e-07 2.0387731e-06 3.0887989e-07 -2.7744195e-06 -13.433306 0 1228900 -13.433306 -13.433306 7.2600865e-09 5.4627902e-09 6.1037934e-09 1.0213676e-08 -13.433306 0 1229000 -13.433306 -13.433306 -4.3736223e-10 2.2004563e-10 -1.1745003e-09 -3.5763204e-10 -13.433306 0 1229022 -13.433306 -13.433306 -1.7533317e-11 -1.00692e-10 9.1704537e-11 -4.3612492e-11 -13.433306 0 Loop time of 6.77508 on 1 procs for 1045 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.432853986 -13.4333063406 -13.4333063406 Force two-norm initial, final = 0.0921948 4.83657e-13 Force max component initial, final = 0.0903138 3.27385e-13 Final line search alpha, max atom move = 1 3.27385e-13 Iterations, force evaluations = 1045 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5428 | 6.5428 | 6.5428 | 0.0 | 96.57 Neigh | 0.034132 | 0.034132 | 0.034132 | 0.0 | 0.50 Comm | 0.05073 | 0.05073 | 0.05073 | 0.0 | 0.75 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.02 Other | | 0.146 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 1229022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229022 -13.439569 -13.439569 -10.339034 1.8920127 -0.86223078 -32.046884 -13.439569 0 1229100 -13.440145 -13.440145 1.1942514 0.63604784 1.5908397 1.3558665 -13.440145 0 1229200 -13.440181 -13.440181 0.071050439 0.9161933 -0.23993978 -0.4631022 -13.440181 0 1229300 -13.440184 -13.440184 -0.11481489 0.010261211 -0.064948754 -0.28975713 -13.440184 0 1229400 -13.440185 -13.440185 0.00023610405 -0.0017587672 -0.0017941017 0.004261181 -13.440185 0 1229500 -13.440185 -13.440185 -0.0052051043 0.0019733883 -0.00946798 -0.0081207213 -13.440185 0 1229600 -13.440185 -13.440185 0.0010893519 0.0015123201 0.00059468977 0.0011610459 -13.440185 0 1229694 -13.440185 -13.440185 0.00029704899 0.00012209344 0.00045624643 0.00031280708 -13.440185 0 Loop time of 4.25166 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 = -13.4395693828 -13.4401851201 -13.4401851201 Force two-norm initial, final = 0.106322 1.917e-06 Force max component initial, final = 0.104201 1.48289e-06 Final line search alpha, max atom move = 1 1.48289e-06 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1033 | 4.1033 | 4.1033 | 0.0 | 96.51 Neigh | 0.023726 | 0.023726 | 0.023726 | 0.0 | 0.56 Comm | 0.032309 | 0.032309 | 0.032309 | 0.0 | 0.76 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.02 Other | | 0.09142 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 1229694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229694 -13.447333 -13.447333 -11.728211 1.5249279 -0.95712502 -35.752436 -13.447333 0 1229700 -13.447852 -13.447852 2.2904849 4.5829434 4.1004393 -1.8119279 -13.447852 0 1229800 -13.448109 -13.448109 0.18757655 0.47244918 0.33430095 -0.24402047 -13.448109 0 1229900 -13.448115 -13.448115 -0.34243428 -0.25630692 -0.53618851 -0.23480741 -13.448115 0 1230000 -13.448116 -13.448116 0.017110886 0.09252874 -0.15951247 0.11831639 -13.448116 0 1230100 -13.448117 -13.448117 0.1533745 0.32168626 0.093302222 0.045135006 -13.448117 0 1230200 -13.448118 -13.448118 -0.018007669 -0.023823646 -0.028585739 -0.0016136231 -13.448118 0 1230300 -13.448118 -13.448118 0.002692276 0.0014237396 0.0064427664 0.00021032183 -13.448118 0 1230400 -13.448118 -13.448118 -0.00074068539 -0.00030041924 -0.00087086129 -0.0010507756 -13.448118 0 1230500 -13.448118 -13.448118 3.6328334e-05 -0.00032532459 0.00011968636 0.00031462323 -13.448118 0 1230600 -13.448118 -13.448118 2.9649433e-05 3.9503705e-05 3.6526119e-05 1.2918474e-05 -13.448118 0 1230700 -13.448118 -13.448118 -2.2990652e-06 2.344003e-06 -3.5420489e-06 -5.6991498e-06 -13.448118 0 1230751 -13.448118 -13.448118 -4.4504014e-10 7.4518013e-09 -3.6263581e-09 -5.1605636e-09 -13.448118 0 Loop time of 6.93325 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4473331673 -13.4481175562 -13.4481175562 Force two-norm initial, final = 0.118517 1.32818e-09 Force max component initial, final = 0.116197 2.68792e-10 Final line search alpha, max atom move = 0.5 1.34396e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6753 | 6.6753 | 6.6753 | 0.0 | 96.28 Neigh | 0.055229 | 0.055229 | 0.055229 | 0.0 | 0.80 Comm | 0.053053 | 0.053053 | 0.053053 | 0.0 | 0.77 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.02 Other | | 0.1483 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 1230751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230751 -13.456013 -13.456013 -12.67673 1.2469218 -0.71091069 -38.566202 -13.456013 0 1230800 -13.456882 -13.456882 -0.32786146 -0.41474088 1.0338478 -1.6026913 -13.456882 0 1230900 -13.456944 -13.456944 -0.10941773 -0.077829023 -0.065046033 -0.18537813 -13.456944 0 1231000 -13.456947 -13.456947 -0.057811118 -0.15894426 -0.083455433 0.068966339 -13.456947 0 1231100 -13.456947 -13.456947 -0.0034960041 -0.00093780632 -0.00087683578 -0.0086733703 -13.456947 0 1231200 -13.456947 -13.456947 0.013429391 0.016276982 -0.0014028733 0.025414065 -13.456947 0 1231300 -13.456947 -13.456947 0.0011612783 0.0025033508 0.0083437673 -0.0073632831 -13.456947 0 1231400 -13.456947 -13.456947 -0.0030823955 -0.0031003602 -0.0036077714 -0.0025390548 -13.456947 0 1231500 -13.456947 -13.456947 0.00012270096 -0.00049036341 0.0017947207 -0.00093625439 -13.456947 0 1231600 -13.456947 -13.456947 -0.00020477651 -0.00035232607 -0.00020203737 -5.9966082e-05 -13.456947 0 1231700 -13.456947 -13.456947 1.1545858e-06 1.5426289e-06 5.1858932e-07 1.4025393e-06 -13.456947 0 1231800 -13.456947 -13.456947 -4.8943244e-08 -8.7885732e-08 2.2391473e-08 -8.1335473e-08 -13.456947 0 1231871 -13.456947 -13.456947 -8.6816429e-10 -7.1421848e-10 -5.2076272e-10 -1.3695117e-09 -13.456947 0 Loop time of 7.45254 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 = -13.4560131685 -13.4569470054 -13.4569470054 Force two-norm initial, final = 0.127761 6.08334e-12 Force max component initial, final = 0.125279 4.44892e-12 Final line search alpha, max atom move = 1 4.44892e-12 Iterations, force evaluations = 1120 2237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1791 | 7.1791 | 7.1791 | 0.0 | 96.33 Neigh | 0.055434 | 0.055434 | 0.055434 | 0.0 | 0.74 Comm | 0.05659 | 0.05659 | 0.05659 | 0.0 | 0.76 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.02 Other | | 0.1599 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231871 -13.465305 -13.465305 -13.243208 0.37996894 -0.33297315 -39.776619 -13.465305 0 1231900 -13.46619 -13.46619 -4.0437266 -2.3063498 -3.4526676 -6.3721625 -13.46619 0 1232000 -13.466306 -13.466306 -0.2429561 -0.22070326 -0.53790055 0.029735514 -13.466306 0 1232100 -13.466308 -13.466308 -0.15142899 -0.1485702 -0.35099622 0.045279447 -13.466308 0 1232200 -13.466309 -13.466309 -0.35346293 -0.43615286 -0.30127795 -0.32295799 -13.466309 0 1232300 -13.466311 -13.466311 0.10903312 0.13375978 -0.00075416567 0.19409375 -13.466311 0 1232400 -13.466311 -13.466311 0.0052703945 0.0018843745 0.0011729811 0.012753828 -13.466311 0 1232500 -13.466311 -13.466311 0.00022699877 -3.5518935e-05 0.00031673023 0.00039978503 -13.466311 0 1232600 -13.466311 -13.466311 2.8319515e-05 6.0315119e-05 5.2674754e-05 -2.8031329e-05 -13.466311 0 1232700 -13.466311 -13.466311 3.9332654e-05 -1.632558e-05 -8.4675656e-05 0.0002189992 -13.466311 0 1232800 -13.466311 -13.466311 5.3804468e-05 4.0616043e-05 4.5402665e-05 7.5394698e-05 -13.466311 0 1232900 -13.466311 -13.466311 2.2273163e-06 4.6348448e-05 -3.8773634e-05 -8.928649e-07 -13.466311 0 1232928 -13.466311 -13.466311 -4.8165652e-08 -4.2683512e-08 1.6906104e-07 -2.7087448e-07 -13.466311 0 Loop time of 6.86541 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4653050545 -13.4663114448 -13.4663114448 Force two-norm initial, final = 0.131684 6.96994e-08 Force max component initial, final = 0.129141 1.44772e-08 Final line search alpha, max atom move = 0.5 7.23859e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.614 | 6.614 | 6.614 | 0.0 | 96.34 Neigh | 0.050127 | 0.050127 | 0.050127 | 0.0 | 0.73 Comm | 0.052257 | 0.052257 | 0.052257 | 0.0 | 0.76 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.02 Other | | 0.1476 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 51 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 : 1232928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232928 -13.474588 -13.474588 -12.749705 -0.74995118 0.42348062 -37.922645 -13.474588 0 1233000 -13.475507 -13.475507 -0.099255338 -2.2960831 0.17008327 1.8282339 -13.475507 0 1233100 -13.475527 -13.475527 0.61084317 1.1692673 0.45669518 0.20656704 -13.475527 0 1233200 -13.475528 -13.475528 -0.10198455 -0.011200969 -0.17896557 -0.1157871 -13.475528 0 1233300 -13.475529 -13.475529 0.014902937 0.013179364 0.028019754 0.0035096925 -13.475529 0 1233400 -13.475529 -13.475529 0.016937894 0.01261621 0.068502894 -0.030305422 -13.475529 0 1233500 -13.475529 -13.475529 9.190857e-05 -0.00017214642 0.00024828596 0.00019958617 -13.475529 0 1233600 -13.475529 -13.475529 8.3654895e-05 2.3922379e-05 0.00015709999 6.9942312e-05 -13.475529 0 1233700 -13.475529 -13.475529 0.00014750056 0.00013815551 0.00019740627 0.00010693989 -13.475529 0 1233800 -13.475529 -13.475529 -3.5202985e-05 -3.2023611e-05 -3.3672155e-05 -3.991319e-05 -13.475529 0 1233900 -13.475529 -13.475529 8.5335794e-07 5.6252508e-07 1.2576518e-06 7.3989697e-07 -13.475529 0 1233902 -13.475529 -13.475529 -1.2089709e-06 -1.5310614e-06 -1.04872e-06 -1.0471312e-06 -13.475529 0 Loop time of 6.40353 on 1 procs for 974 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 = -13.4745881788 -13.4755287322 -13.4755287322 Force two-norm initial, final = 0.125621 7.146e-09 Force max component initial, final = 0.123055 4.96508e-09 Final line search alpha, max atom move = 1 4.96508e-09 Iterations, force evaluations = 974 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1598 | 6.1598 | 6.1598 | 0.0 | 96.19 Neigh | 0.058464 | 0.058464 | 0.058464 | 0.0 | 0.91 Comm | 0.048594 | 0.048594 | 0.048594 | 0.0 | 0.76 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.02 Other | | 0.1353 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 64 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 : 1233902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233902 -13.482871 -13.482871 -11.422902 -2.4104887 1.1586194 -33.016835 -13.482871 0 1234000 -13.483574 -13.483574 1.0078059 1.5522072 0.67250711 0.79870334 -13.483574 0 1234100 -13.483578 -13.483578 -0.3686688 -0.17733433 -0.34860979 -0.58006228 -13.483578 0 1234200 -13.483578 -13.483578 -0.033343807 -0.096847073 0.01980358 -0.022987927 -13.483578 0 1234300 -13.483578 -13.483578 0.0093969042 0.0074764324 0.074540893 -0.053826613 -13.483578 0 1234400 -13.483578 -13.483578 -0.0015735166 -0.00072137876 -0.0015681875 -0.0024309835 -13.483578 0 1234500 -13.483578 -13.483578 -1.5544958e-06 8.7376789e-06 -2.2097097e-05 8.6959309e-06 -13.483578 0 1234600 -13.483578 -13.483578 1.1228495e-06 -8.7275255e-08 2.5158909e-06 9.3993293e-07 -13.483578 0 1234700 -13.483578 -13.483578 1.1052798e-07 1.4488384e-07 2.4788498e-07 -6.1184867e-08 -13.483578 0 1234737 -13.483578 -13.483578 3.156866e-07 4.1049432e-07 2.675157e-07 2.6904978e-07 -13.483578 0 Loop time of 5.38924 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4828709784 -13.483578437 -13.483578437 Force two-norm initial, final = 0.109666 1.84601e-09 Force max component initial, final = 0.107083 1.33067e-09 Final line search alpha, max atom move = 1 1.33067e-09 Iterations, force evaluations = 835 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.198 | 5.198 | 5.198 | 0.0 | 96.45 Neigh | 0.035205 | 0.035205 | 0.035205 | 0.0 | 0.65 Comm | 0.040613 | 0.040613 | 0.040613 | 0.0 | 0.75 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.02 Other | | 0.1144 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48307 ave 48307 max 48307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48307 Ave neighs/atom = 416.44 Neighbor list builds = 40 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 : 1234737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234737 -13.488884 -13.488884 -8.3691844 -4.0968395 2.5200344 -23.530748 -13.488884 0 1234800 -13.489225 -13.489225 -0.17013343 0.6435302 -0.35811734 -0.79581314 -13.489225 0 1234900 -13.48923 -13.48923 0.19021675 0.060023384 0.27804677 0.23258009 -13.48923 0 1235000 -13.489231 -13.489231 -0.17148924 -0.088860397 -0.24518603 -0.18042129 -13.489231 0 1235100 -13.489232 -13.489232 0.035718896 0.037917513 0.032569748 0.036669428 -13.489232 0 1235200 -13.489232 -13.489232 -0.00075973689 0.001215608 -0.00067354816 -0.0028212705 -13.489232 0 1235300 -13.489232 -13.489232 -7.3167121e-06 -1.8359976e-05 -5.6006532e-06 2.0104929e-06 -13.489232 0 1235363 -13.489232 -13.489232 -2.3381823e-06 -7.1682134e-06 2.8196316e-06 -2.6659652e-06 -13.489232 0 Loop time of 4.07239 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4888835905 -13.4892317865 -13.4892317865 Force two-norm initial, final = 0.0794327 4.63499e-08 Force max component initial, final = 0.0762848 2.32317e-08 Final line search alpha, max atom move = 0.5 1.16158e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.935 | 3.935 | 3.935 | 0.0 | 96.63 Neigh | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.51 Comm | 0.030047 | 0.030047 | 0.030047 | 0.0 | 0.74 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.02 Other | | 0.08589 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235363 -13.491469 -13.491469 -3.5793153 -5.4618628 4.232793 -9.5088762 -13.491469 0 1235400 -13.491523 -13.491523 -0.021842524 -0.049754243 -0.025621822 0.0098484931 -13.491523 0 1235500 -13.491526 -13.491526 -0.020115648 -0.082898666 -0.084811505 0.10736323 -13.491526 0 1235600 -13.491526 -13.491526 0.013228552 0.016283074 -0.0032730849 0.026675666 -13.491526 0 1235700 -13.491526 -13.491526 0.050983491 0.041187647 0.085442016 0.026320811 -13.491526 0 1235800 -13.491526 -13.491526 -0.0017667201 -0.0016184105 0.00015772661 -0.0038394764 -13.491526 0 1235900 -13.491526 -13.491526 -0.0077447663 -0.012874419 -0.004064764 -0.0062951155 -13.491526 0 1236000 -13.491526 -13.491526 -0.00052196724 -0.00071080041 -0.0005128264 -0.00034227491 -13.491526 0 1236074 -13.491526 -13.491526 -9.6630553e-08 1.235132e-05 -2.0262411e-05 7.6211993e-06 -13.491526 0 Loop time of 4.59222 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4914687954 -13.4915260307 -13.4915260307 Force two-norm initial, final = 0.0386436 1.65506e-07 Force max component initial, final = 0.0308181 6.56555e-08 Final line search alpha, max atom move = 0.5 3.28278e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4504 | 4.4504 | 4.4504 | 0.0 | 96.91 Neigh | 0.0086253 | 0.0086253 | 0.0086253 | 0.0 | 0.19 Comm | 0.033907 | 0.033907 | 0.033907 | 0.0 | 0.74 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.02 Other | | 0.09833 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 1236074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236074 -13.490292 -13.490292 1.5976872 -6.5226184 5.9379968 5.3776832 -13.490292 0 1236100 -13.490312 -13.490312 -0.069616967 -0.77850841 -0.058418745 0.62807625 -13.490312 0 1236200 -13.490313 -13.490313 -0.0013677929 0.011469584 -0.036974435 0.021401472 -13.490313 0 1236300 -13.490313 -13.490313 -0.0053916112 -0.0057701907 -0.0074328325 -0.0029718104 -13.490313 0 1236400 -13.490313 -13.490313 -0.00045620074 0.0002088292 -0.00070428206 -0.00087314936 -13.490313 0 1236500 -13.490313 -13.490313 4.6618993e-05 0.00051571115 -0.00039813415 2.2279974e-05 -13.490313 0 1236600 -13.490313 -13.490313 5.5736312e-05 0.00015758494 3.8897993e-05 -2.9273999e-05 -13.490313 0 1236700 -13.490313 -13.490313 4.4855915e-06 2.9691113e-06 8.622679e-06 1.8649841e-06 -13.490313 0 1236797 -13.490313 -13.490313 -1.6197816e-08 -2.124198e-08 -9.7576837e-09 -1.7593786e-08 -13.490313 0 Loop time of 4.6526 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 = -13.4902921608 -13.4903131604 -13.4903131604 Force two-norm initial, final = 0.0336903 1.1599e-10 Force max component initial, final = 0.0211372 6.88517e-11 Final line search alpha, max atom move = 1 6.88517e-11 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.516 | 4.516 | 4.516 | 0.0 | 97.07 Neigh | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.04 Comm | 0.034044 | 0.034044 | 0.034044 | 0.0 | 0.73 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.02 Other | | 0.09962 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 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 : 1236797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236797 -13.486168 -13.486168 6.4234621 -6.3596403 6.9667638 18.663263 -13.486168 0 1236800 -13.486184 -13.486184 3.1469095 1.6719629 0.82409785 6.9446676 -13.486184 0 1236900 -13.486359 -13.486359 -0.70928944 -0.24506987 -1.6476599 -0.2351386 -13.486359 0 1237000 -13.486361 -13.486361 0.001611559 -0.069859602 -0.038161752 0.11285603 -13.486361 0 1237100 -13.486361 -13.486361 0.013818801 -0.049613335 0.099672065 -0.0086023259 -13.486361 0 1237200 -13.486362 -13.486362 0.0036905766 -0.0061512623 0.0067888107 0.010434181 -13.486362 0 1237300 -13.486362 -13.486362 -0.012543444 -0.005761741 -0.011941434 -0.019927155 -13.486362 0 1237400 -13.486362 -13.486362 0.0022398395 0.0038419667 0.0013851976 0.0014923542 -13.486362 0 1237500 -13.486362 -13.486362 9.744265e-06 1.0801811e-05 -7.7847567e-06 2.6215741e-05 -13.486362 0 1237508 -13.486362 -13.486362 -2.85709e-07 -1.3457634e-06 1.5495949e-07 3.3367688e-07 -13.486362 0 Loop time of 4.59567 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4861683403 -13.486361552 -13.486361552 Force two-norm initial, final = 0.0689027 1.12358e-07 Force max component initial, final = 0.0604833 2.52286e-08 Final line search alpha, max atom move = 0.5 1.26143e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4498 | 4.4498 | 4.4498 | 0.0 | 96.83 Neigh | 0.012731 | 0.012731 | 0.012731 | 0.0 | 0.28 Comm | 0.03369 | 0.03369 | 0.03369 | 0.0 | 0.73 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.02 Other | | 0.09852 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1237508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237508 -13.480455 -13.480455 8.7533401 -6.705304 7.1571164 25.808208 -13.480455 0 1237600 -13.480822 -13.480822 0.19816423 0.10959487 0.086828248 0.39806956 -13.480822 0 1237700 -13.480825 -13.480825 -0.096770078 -0.1168171 -0.044182508 -0.12931063 -13.480825 0 1237800 -13.480825 -13.480825 0.091040271 0.082353649 0.12387422 0.066892945 -13.480825 0 1237900 -13.480825 -13.480825 0.00041712965 -0.00038944661 0.0026306738 -0.00098983824 -13.480825 0 1238000 -13.480825 -13.480825 2.0815449e-05 -1.9620111e-05 0.0001592062 -7.7139744e-05 -13.480825 0 1238100 -13.480825 -13.480825 -9.6621333e-07 -1.4331908e-05 8.3396023e-05 -7.1962756e-05 -13.480825 0 1238200 -13.480825 -13.480825 3.7830768e-08 -8.5546097e-07 5.139196e-06 -4.1702427e-06 -13.480825 0 1238300 -13.480825 -13.480825 -1.2060882e-07 -1.7934062e-07 4.9454823e-07 -6.7703407e-07 -13.480825 0 1238400 -13.480825 -13.480825 -3.8867516e-10 -1.833668e-10 9.6919795e-10 -1.9518566e-09 -13.480825 0 1238434 -13.480825 -13.480825 6.2370025e-11 7.1854926e-10 4.0076366e-10 -9.3220285e-10 -13.480825 0 Loop time of 5.98413 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4804553914 -13.4808246916 -13.4808246916 Force two-norm initial, final = 0.0912145 4.12453e-12 Force max component initial, final = 0.0836552 3.02144e-12 Final line search alpha, max atom move = 1 3.02144e-12 Iterations, force evaluations = 926 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7898 | 5.7898 | 5.7898 | 0.0 | 96.75 Neigh | 0.020103 | 0.020103 | 0.020103 | 0.0 | 0.34 Comm | 0.044167 | 0.044167 | 0.044167 | 0.0 | 0.74 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.02 Other | | 0.1288 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1238434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238434 -13.474325 -13.474325 10.195967 -5.6225981 6.765083 29.445417 -13.474325 0 1238500 -13.47477 -13.47477 0.77514705 -0.5797449 0.469537 2.4356491 -13.47477 0 1238600 -13.474777 -13.474777 0.011619123 0.0096081692 0.019548826 0.005700374 -13.474777 0 1238700 -13.474777 -13.474777 0.0057169688 0.0069200005 0.0099169953 0.00031391069 -13.474777 0 1238800 -13.474777 -13.474777 0.0014001333 -0.0037166738 0.0075389456 0.00037812823 -13.474777 0 1238900 -13.474777 -13.474777 -0.0073186365 -0.0016484451 -0.013955257 -0.006352208 -13.474777 0 1239000 -13.474777 -13.474777 0.0052577939 0.0029702563 0.0072389227 0.0055642026 -13.474777 0 1239100 -13.474777 -13.474777 -0.0010100775 0.0020943832 -0.0032412786 -0.0018833371 -13.474777 0 1239200 -13.474777 -13.474777 0.0017690295 0.00038524209 0.0019526147 0.0029692316 -13.474777 0 1239300 -13.474777 -13.474777 0.00011489518 0.00015404743 7.0519678e-05 0.00012011844 -13.474777 0 1239400 -13.474777 -13.474777 1.772257e-05 -3.3127882e-07 0.00012617248 -7.2673488e-05 -13.474777 0 1239491 -13.474777 -13.474777 -8.506791e-11 5.7853949e-09 -1.2590877e-08 6.5502782e-09 -13.474777 0 Loop time of 6.76686 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4743249036 -13.4747769077 -13.4747769077 Force two-norm initial, final = 0.101538 4.82199e-09 Force max component initial, final = 0.0954712 8.5391e-10 Final line search alpha, max atom move = 0.5 4.26955e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.543 | 6.543 | 6.543 | 0.0 | 96.69 Neigh | 0.026459 | 0.026459 | 0.026459 | 0.0 | 0.39 Comm | 0.050391 | 0.050391 | 0.050391 | 0.0 | 0.74 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.02 Other | | 0.1456 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239491 -13.468538 -13.468538 9.6590215 -5.0950988 5.9075509 28.164612 -13.468538 0 1239500 -13.468826 -13.468826 1.4982147 4.4266527 0.97674577 -0.90875427 -13.468826 0 1239600 -13.468953 -13.468953 0.207165 0.41868683 0.20794218 -0.0051340085 -13.468953 0 1239700 -13.468955 -13.468955 -0.042462408 -0.04939765 0.10776916 -0.18575873 -13.468955 0 1239800 -13.468956 -13.468956 0.036197183 0.033890651 -0.063966492 0.13866739 -13.468956 0 1239900 -13.468956 -13.468956 0.0086071016 -0.013858913 -0.021273559 0.060953776 -13.468956 0 1240000 -13.468956 -13.468956 -0.0098229735 -0.0098095761 -0.01838425 -0.0012750945 -13.468956 0 1240100 -13.468956 -13.468956 -0.0082501585 -0.00099990793 -0.0075040752 -0.016246492 -13.468956 0 1240200 -13.468956 -13.468956 0.0013767141 0.00143043 0.0013314102 0.0013683021 -13.468956 0 1240300 -13.468956 -13.468956 -4.1728221e-05 0.00067580503 0.00052573481 -0.0013267245 -13.468956 0 1240400 -13.468956 -13.468956 -5.2690293e-05 0.00067775429 0.0023356608 -0.003171486 -13.468956 0 1240500 -13.468956 -13.468956 -0.00063679937 0.00024657919 -0.00013567076 -0.0020213065 -13.468956 0 1240600 -13.468956 -13.468956 0.00012616422 0.00027970853 -0.0002664186 0.00036520274 -13.468956 0 1240700 -13.468956 -13.468956 -0.00024837233 -9.7939682e-05 -0.00024593396 -0.00040124335 -13.468956 0 1240800 -13.468956 -13.468956 6.9492841e-06 2.1485402e-06 1.0324772e-05 8.3745395e-06 -13.468956 0 1240900 -13.468956 -13.468956 9.4753522e-08 9.5256359e-08 9.4145866e-08 9.4858342e-08 -13.468956 0 1240921 -13.468956 -13.468956 -1.2466613e-08 -3.9058735e-08 -3.3809965e-08 3.5468862e-08 -13.468956 0 Loop time of 9.25954 on 1 procs for 1430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4685384585 -13.4689561707 -13.4689561707 Force two-norm initial, final = 0.0966349 2.88807e-10 Force max component initial, final = 0.0913482 1.26736e-10 Final line search alpha, max atom move = 0.5 6.33679e-11 Iterations, force evaluations = 1430 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9722 | 8.9722 | 8.9722 | 0.0 | 96.90 Neigh | 0.022536 | 0.022536 | 0.022536 | 0.0 | 0.24 Comm | 0.066799 | 0.066799 | 0.066799 | 0.0 | 0.72 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0015597 | 0.0015597 | 0.0015597 | 0.0 | 0.02 Other | | 0.1961 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1240921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240921 -13.463492 -13.463492 8.6242392 -4.1336741 4.9366278 25.069764 -13.463492 0 1241000 -13.463816 -13.463816 0.048158729 0.12747717 -0.30225159 0.31925061 -13.463816 0 1241100 -13.46382 -13.46382 0.011254917 0.021227001 -0.053022933 0.065560683 -13.46382 0 1241200 -13.46382 -13.46382 -0.0010644961 -0.0029558021 -0.00041708545 0.00017939923 -13.46382 0 1241300 -13.46382 -13.46382 0.004494499 0.0062800764 0.011795071 -0.0045916499 -13.46382 0 1241400 -13.46382 -13.46382 0.0090559867 0.0043059497 0.0089763475 0.013885663 -13.46382 0 1241500 -13.46382 -13.46382 -0.00015144127 -0.0015236826 -0.00026029913 0.0013296579 -13.46382 0 1241600 -13.46382 -13.46382 -0.00049967015 -0.00062040054 -0.00043984469 -0.00043876522 -13.46382 0 1241627 -13.46382 -13.46382 1.0597301e-08 7.5428963e-07 -7.3808986e-07 1.5592131e-08 -13.46382 0 Loop time of 4.49646 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4634915588 -13.4638204783 -13.4638204783 Force two-norm initial, final = 0.0855945 3.12413e-08 Force max component initial, final = 0.0813363 6.93865e-09 Final line search alpha, max atom move = 0.5 3.46932e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3476 | 4.3476 | 4.3476 | 0.0 | 96.69 Neigh | 0.019201 | 0.019201 | 0.019201 | 0.0 | 0.43 Comm | 0.033107 | 0.033107 | 0.033107 | 0.0 | 0.74 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.02 Other | | 0.09569 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1241627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241627 -13.459397 -13.459397 7.1014553 -3.3017537 3.923391 20.682729 -13.459397 0 1241700 -13.459615 -13.459615 -0.38499326 -0.65196668 -0.40970698 -0.093306119 -13.459615 0 1241800 -13.459619 -13.459619 -0.23353644 -0.23918314 -0.19475731 -0.26666887 -13.459619 0 1241900 -13.45962 -13.45962 -0.029762009 -0.029241018 -0.0052071695 -0.054837839 -13.45962 0 1242000 -13.45962 -13.45962 0.019627767 -0.02625316 0.097428537 -0.012292077 -13.45962 0 1242100 -13.45962 -13.45962 -0.0004760407 0.0017811125 -0.0010774306 -0.002131804 -13.45962 0 1242200 -13.45962 -13.45962 -0.000375342 0.00014046853 0.00041684659 -0.0016833411 -13.45962 0 1242218 -13.45962 -13.45962 -0.00069341696 -0.00087464039 -0.0010301785 -0.00017543205 -13.45962 0 Loop time of 3.80582 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 = -13.4593968176 -13.4596197386 -13.4596197386 Force two-norm initial, final = 0.0704589 4.46782e-06 Force max component initial, final = 0.0671225 3.344e-06 Final line search alpha, max atom move = 1 3.344e-06 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6792 | 3.6792 | 3.6792 | 0.0 | 96.67 Neigh | 0.01618 | 0.01618 | 0.01618 | 0.0 | 0.43 Comm | 0.028028 | 0.028028 | 0.028028 | 0.0 | 0.74 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.02 Other | | 0.08165 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1242218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242218 -13.456345 -13.456345 5.2926266 -2.3990785 2.8650347 15.411924 -13.456345 0 1242300 -13.456469 -13.456469 0.080491054 0.14755577 -0.15529973 0.24921713 -13.456469 0 1242400 -13.456471 -13.456471 -0.019809634 -0.023177597 -0.026171203 -0.010080101 -13.456471 0 1242500 -13.456471 -13.456471 0.028168446 0.039506487 0.03559953 0.0093993201 -13.456471 0 1242600 -13.456471 -13.456471 -0.0046973136 -0.0051626154 -0.001994489 -0.0069348363 -13.456471 0 1242700 -13.456471 -13.456471 -0.0021379966 0.0012150285 -0.0098045939 0.0021755756 -13.456471 0 1242800 -13.456471 -13.456471 0.0012388187 0.0010647093 0.0020261264 0.00062562047 -13.456471 0 1242900 -13.456471 -13.456471 -1.438283e-05 0.00037894309 -0.00023540071 -0.00018669088 -13.456471 0 1242927 -13.456471 -13.456471 8.9275258e-07 5.4349175e-05 -5.8059575e-05 6.3886582e-06 -13.456471 0 Loop time of 4.66325 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4563449069 -13.4564705559 -13.4564705559 Force two-norm initial, final = 0.0524477 5.93658e-07 Force max component initial, final = 0.0500293 1.88501e-07 Final line search alpha, max atom move = 0.5 9.42506e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5117 | 4.5117 | 4.5117 | 0.0 | 96.75 Neigh | 0.015226 | 0.015226 | 0.015226 | 0.0 | 0.33 Comm | 0.034564 | 0.034564 | 0.034564 | 0.0 | 0.74 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.02 Other | | 0.1009 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 1242927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242927 -13.454375 -13.454375 3.2968359 -1.5742479 1.6544722 9.8102835 -13.454375 0 1243000 -13.454427 -13.454427 0.29007963 0.1277106 0.47398599 0.2685423 -13.454427 0 1243100 -13.454427 -13.454427 -0.027852323 -0.026777204 -0.033190582 -0.023589182 -13.454427 0 1243200 -13.454427 -13.454427 -0.00048439583 -0.00043112516 0.001766642 -0.0027887043 -13.454427 0 1243300 -13.454427 -13.454427 8.1581327e-05 -0.00015344068 0.00020168021 0.00019650446 -13.454427 0 1243400 -13.454427 -13.454427 7.0364449e-05 0.00018793586 8.8403415e-06 1.4317142e-05 -13.454427 0 1243477 -13.454427 -13.454427 -1.6857814e-06 1.3490121e-06 -4.349511e-06 -2.0568453e-06 -13.454427 0 Loop time of 3.58235 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 = -13.4543746613 -13.4544271216 -13.4544271216 Force two-norm initial, final = 0.0333308 1.67835e-08 Force max component initial, final = 0.0318516 1.41233e-08 Final line search alpha, max atom move = 1 1.41233e-08 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4716 | 3.4716 | 3.4716 | 0.0 | 96.91 Neigh | 0.0071387 | 0.0071387 | 0.0071387 | 0.0 | 0.20 Comm | 0.025952 | 0.025952 | 0.025952 | 0.0 | 0.72 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.02 Other | | 0.07689 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1243477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243477 -13.453504 -13.453504 1.4977185 -0.82127513 0.76376746 4.5506631 -13.453504 0 1243500 -13.453514 -13.453514 -0.099762427 -0.10116049 -0.14686689 -0.051259899 -13.453514 0 1243600 -13.453515 -13.453515 0.019941448 0.020965904 -0.016825255 0.055683696 -13.453515 0 1243700 -13.453515 -13.453515 0.00046678715 0.0017779738 0.00092045366 -0.001298066 -13.453515 0 1243800 -13.453515 -13.453515 0.0017452515 0.0017810581 0.00063213979 0.0028225568 -13.453515 0 1243900 -13.453515 -13.453515 -5.9610398e-05 -3.1091412e-05 -7.7584995e-05 -7.0154785e-05 -13.453515 0 1243923 -13.453515 -13.453515 -3.736013e-05 -0.00014813875 2.8712428e-05 7.345929e-06 -13.453515 0 Loop time of 2.86992 on 1 procs for 446 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.453503861 -13.4535146449 -13.4535146449 Force two-norm initial, final = 0.0154851 1.3377e-06 Force max component initial, final = 0.0147767 4.81059e-07 Final line search alpha, max atom move = 0.5 2.4053e-07 Iterations, force evaluations = 446 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7829 | 2.7829 | 2.7829 | 0.0 | 96.97 Neigh | 0.0034292 | 0.0034292 | 0.0034292 | 0.0 | 0.12 Comm | 0.020992 | 0.020992 | 0.020992 | 0.0 | 0.73 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.00 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.02 Other | | 0.06205 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 1243923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243923 -13.45374 -13.45374 -0.31124206 0.17945749 -0.065584998 -1.0475987 -13.45374 0 1244000 -13.45374 -13.45374 0.019814757 0.04902816 0.046224997 -0.035808886 -13.45374 0 1244100 -13.45374 -13.45374 3.1884455e-05 0.00078231907 0.00021267126 -0.00089933696 -13.45374 0 1244200 -13.45374 -13.45374 -0.00082140318 -0.00051142959 -0.00080055864 -0.0011522213 -13.45374 0 1244288 -13.45374 -13.45374 9.4366927e-07 1.3319351e-06 -1.2650609e-06 2.7641336e-06 -13.45374 0 Loop time of 2.31982 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4537396264 -13.4537401818 -13.4537401818 Force two-norm initial, final = 0.00351578 1.48923e-08 Force max component initial, final = 0.00340189 8.97606e-09 Final line search alpha, max atom move = 0.5 4.48803e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.253 | 2.253 | 2.253 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016728 | 0.016728 | 0.016728 | 0.0 | 0.72 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.02 Other | | 0.04961 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244288 -13.45508 -13.45508 -1.9640201 1.2836725 -0.96704635 -6.2086864 -13.45508 0 1244300 -13.455098 -13.455098 0.1834721 -0.41979631 -0.23584919 1.2060618 -13.455098 0 1244400 -13.455102 -13.455102 -0.019336223 0.058895889 -0.098058797 -0.018845762 -13.455102 0 1244500 -13.455102 -13.455102 -0.0017187614 0.013119599 0.010723167 -0.028999051 -13.455102 0 1244600 -13.455102 -13.455102 -0.01991353 -0.042686483 0.01304061 -0.030094716 -13.455102 0 1244700 -13.455102 -13.455102 -0.006423016 -0.0021081646 -0.0076206792 -0.0095402042 -13.455102 0 1244800 -13.455102 -13.455102 -0.0011253366 -0.00098222197 -0.0043107954 0.0019170077 -13.455102 0 1244899 -13.455102 -13.455102 7.8670132e-05 0.00031966394 6.488721e-05 -0.00014854076 -13.455102 0 Loop time of 4.02566 on 1 procs for 611 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4550799557 -13.4551018477 -13.4551018477 Force two-norm initial, final = 0.0212141 1.17458e-06 Force max component initial, final = 0.0201614 1.03794e-06 Final line search alpha, max atom move = 1 1.03794e-06 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9046 | 3.9046 | 3.9046 | 0.0 | 96.99 Neigh | 0.0039432 | 0.0039432 | 0.0039432 | 0.0 | 0.10 Comm | 0.029206 | 0.029206 | 0.029206 | 0.0 | 0.73 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.02 Other | | 0.08713 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 1244899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244899 -13.457516 -13.457516 -3.9630843 1.6661307 -2.0458797 -11.509504 -13.457516 0 1244900 -13.45752 -13.45752 1.599975 3.1965427 1.7748522 -0.17147 -13.45752 0 1245000 -13.45759 -13.45759 0.056908288 0.021177779 0.09178433 0.057762754 -13.45759 0 1245100 -13.457591 -13.457591 0.013802782 0.01955649 0.008865096 0.01298676 -13.457591 0 1245200 -13.457591 -13.457591 0.026600811 0.044265191 0.030822867 0.004714374 -13.457591 0 1245300 -13.457591 -13.457591 0.00020649962 0.0019856262 0.0029218568 -0.0042879842 -13.457591 0 1245400 -13.457591 -13.457591 4.740558e-07 1.82493e-05 -1.4891354e-05 -1.9357795e-06 -13.457591 0 1245500 -13.457591 -13.457591 3.4588003e-10 -3.5251489e-08 -4.1560907e-08 7.7850036e-08 -13.457591 0 1245554 -13.457591 -13.457591 1.7257335e-09 6.6885849e-08 -5.1155658e-08 -1.0552991e-08 -13.457591 0 Loop time of 4.21587 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4575161705 -13.4575906429 -13.4575906429 Force two-norm initial, final = 0.0390386 2.76429e-10 Force max component initial, final = 0.0373718 2.17143e-10 Final line search alpha, max atom move = 1 2.17143e-10 Iterations, force evaluations = 655 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0842 | 4.0842 | 4.0842 | 0.0 | 96.88 Neigh | 0.010906 | 0.010906 | 0.010906 | 0.0 | 0.26 Comm | 0.030584 | 0.030584 | 0.030584 | 0.0 | 0.73 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.02 Other | | 0.08929 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1245554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245554 -13.461015 -13.461015 -5.5322422 2.4438977 -2.9392924 -16.101332 -13.461015 0 1245600 -13.46116 -13.46116 -0.28334047 -0.56560271 -0.12546657 -0.15895214 -13.46116 0 1245700 -13.461166 -13.461166 0.010290034 -0.017114053 0.045182425 0.0028017285 -13.461166 0 1245800 -13.461166 -13.461166 0.0067536491 -0.018494476 0.032927683 0.0058277401 -13.461166 0 1245900 -13.461166 -13.461166 0.0050577772 0.04556862 0.0078305156 -0.038225804 -13.461166 0 1246000 -13.461166 -13.461166 -0.0085429228 -0.014609438 -0.0026078364 -0.0084114941 -13.461166 0 1246100 -13.461166 -13.461166 3.4254469e-05 -0.00012466007 0.00023305848 -5.6349998e-06 -13.461166 0 1246200 -13.461166 -13.461166 0.00091792562 -0.00033979904 0.001689363 0.0014042129 -13.461166 0 1246300 -13.461166 -13.461166 0.00017251741 0.0001234717 9.2080821e-05 0.00030199972 -13.461166 0 1246400 -13.461166 -13.461166 -0.00014370418 3.9848361e-05 -0.00028808135 -0.00018287957 -13.461166 0 1246500 -13.461166 -13.461166 6.3404562e-05 0.00013771384 -1.9146526e-05 7.1646373e-05 -13.461166 0 1246568 -13.461166 -13.461166 2.7442109e-05 -9.0459947e-06 5.4778384e-05 3.6593938e-05 -13.461166 0 Loop time of 6.48866 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4610151341 -13.461166207 -13.461166207 Force two-norm initial, final = 0.0547291 2.27828e-07 Force max component initial, final = 0.0522738 1.77807e-07 Final line search alpha, max atom move = 1 1.77807e-07 Iterations, force evaluations = 1014 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2908 | 6.2908 | 6.2908 | 0.0 | 96.95 Neigh | 0.011461 | 0.011461 | 0.011461 | 0.0 | 0.18 Comm | 0.046828 | 0.046828 | 0.046828 | 0.0 | 0.72 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.02 Other | | 0.1382 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1246568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246568 -13.465515 -13.465515 -6.894563 3.309016 -3.7798978 -20.212807 -13.465515 0 1246600 -13.465742 -13.465742 1.3892149 0.14354264 1.6891084 2.3349937 -13.465742 0 1246700 -13.465752 -13.465752 0.13525926 -0.16018264 -0.0909458 0.65690621 -13.465752 0 1246800 -13.465756 -13.465756 0.0057382234 -0.20475456 0.071082286 0.15088695 -13.465756 0 1246900 -13.465757 -13.465757 -0.24363728 -0.060872483 -0.1625058 -0.50753356 -13.465757 0 1247000 -13.465759 -13.465759 0.039782976 -0.01446125 -0.025852152 0.15966233 -13.465759 0 1247100 -13.465759 -13.465759 0.046767555 0.04419954 0.020168457 0.075934667 -13.465759 0 1247200 -13.465759 -13.465759 0.014363596 0.0079853617 0.028294137 0.0068112886 -13.465759 0 1247300 -13.465759 -13.465759 0.0019512662 0.0063259769 -0.0015533628 0.0010811846 -13.465759 0 1247351 -13.465759 -13.465759 5.2075521e-05 0.00018177726 -1.4139164e-05 -1.1411538e-05 -13.465759 0 Loop time of 5.17764 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4655152355 -13.4657592451 -13.4657592451 Force two-norm initial, final = 0.0688799 8.4435e-07 Force max component initial, final = 0.0656081 5.89834e-07 Final line search alpha, max atom move = 0.5 2.94917e-07 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.009 | 5.009 | 5.009 | 0.0 | 96.74 Neigh | 0.019276 | 0.019276 | 0.019276 | 0.0 | 0.37 Comm | 0.037382 | 0.037382 | 0.037382 | 0.0 | 0.72 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.02 Other | | 0.111 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247351 -13.470869 -13.470869 -8.0707199 3.937413 -4.6478754 -23.501697 -13.470869 0 1247400 -13.471192 -13.471192 0.10961692 2.1337179 -1.7656981 -0.039169138 -13.471192 0 1247500 -13.471206 -13.471206 -0.16078012 -0.1076472 -0.26159833 -0.11309483 -13.471206 0 1247600 -13.471206 -13.471206 -0.075650951 -0.065239277 -0.092604088 -0.069109489 -13.471206 0 1247700 -13.471206 -13.471206 -0.0078024099 -0.0095864908 0.00099467773 -0.014815417 -13.471206 0 1247800 -13.471206 -13.471206 -8.9404969e-05 2.0800506e-05 0.00030688136 -0.00059589678 -13.471206 0 1247900 -13.471206 -13.471206 -2.2564197e-05 -6.1085045e-05 -0.00012552671 0.00011891917 -13.471206 0 1248000 -13.471206 -13.471206 -3.341954e-07 -9.7169799e-08 -8.0829552e-07 -9.712088e-08 -13.471206 0 1248061 -13.471206 -13.471206 -1.693722e-09 7.6512335e-08 -2.5559896e-08 -5.6033605e-08 -13.471206 0 Loop time of 4.67395 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4708686885 -13.4712058844 -13.4712058844 Force two-norm initial, final = 0.0802856 3.92178e-10 Force max component initial, final = 0.0762634 2.48187e-10 Final line search alpha, max atom move = 0.5 1.24093e-10 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5136 | 4.5136 | 4.5136 | 0.0 | 96.57 Neigh | 0.024506 | 0.024506 | 0.024506 | 0.0 | 0.52 Comm | 0.034882 | 0.034882 | 0.034882 | 0.0 | 0.75 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.02 Other | | 0.1 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 28 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 : 1248061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248061 -13.476795 -13.476795 -8.6638067 4.750772 -5.3809088 -25.361283 -13.476795 0 1248100 -13.477171 -13.477171 0.43848145 0.48054506 0.016534653 0.81836465 -13.477171 0 1248200 -13.477192 -13.477192 0.42696878 0.43011052 0.12866073 0.7221351 -13.477192 0 1248300 -13.477193 -13.477193 -0.09937511 -0.056871796 -0.23316767 -0.0080858607 -13.477193 0 1248400 -13.477194 -13.477194 -0.25186689 -0.21224805 -0.19336747 -0.34998515 -13.477194 0 1248500 -13.477196 -13.477196 -0.0065489352 -0.0067808943 -0.0071112077 -0.0057547035 -13.477196 0 1248600 -13.477196 -13.477196 0.0023700423 -0.0028994723 0.0038174719 0.0061921274 -13.477196 0 1248700 -13.477196 -13.477196 2.0704208e-06 1.1397498e-06 4.6192045e-06 4.5230814e-07 -13.477196 0 1248800 -13.477196 -13.477196 4.2686794e-06 1.1274888e-05 -1.7885048e-06 3.3196551e-06 -13.477196 0 1248900 -13.477196 -13.477196 4.4850779e-07 -5.331156e-07 1.8722072e-06 6.4317804e-09 -13.477196 0 1249000 -13.477196 -13.477196 3.1187153e-07 4.274676e-07 -1.175433e-07 6.2569029e-07 -13.477196 0 1249049 -13.477196 -13.477196 -1.7750628e-07 -2.9508241e-07 -3.0298992e-07 6.5553483e-08 -13.477196 0 Loop time of 6.45811 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.476795193 -13.4771960727 -13.4771960727 Force two-norm initial, final = 0.0871446 1.56611e-09 Force max component initial, final = 0.0822728 9.82662e-10 Final line search alpha, max atom move = 1 9.82662e-10 Iterations, force evaluations = 988 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2428 | 6.2428 | 6.2428 | 0.0 | 96.67 Neigh | 0.027287 | 0.027287 | 0.027287 | 0.0 | 0.42 Comm | 0.048044 | 0.048044 | 0.048044 | 0.0 | 0.74 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.02 Other | | 0.1387 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249049 -13.482778 -13.482778 -8.8283168 5.1257958 -6.1120962 -25.49865 -13.482778 0 1249100 -13.483165 -13.483165 -0.88310375 0.4122164 -3.5711673 0.50963962 -13.483165 0 1249200 -13.483178 -13.483178 -0.16852069 0.14426728 -0.5808164 -0.069012943 -13.483178 0 1249300 -13.483179 -13.483179 -0.11908828 -0.088261261 -0.034575189 -0.23442839 -13.483179 0 1249400 -13.483179 -13.483179 -0.018881563 -0.02889857 -0.01731456 -0.010431559 -13.483179 0 1249500 -13.483179 -13.483179 -0.0059608078 9.4630857e-05 0.0076255148 -0.025602569 -13.483179 0 1249600 -13.483179 -13.483179 0.00053258523 0.00025811513 -4.0078022e-06 0.0013436484 -13.483179 0 1249700 -13.483179 -13.483179 -0.00021939665 -0.00019397358 -0.00016037381 -0.00030384258 -13.483179 0 1249760 -13.483179 -13.483179 7.2832419e-07 2.5073825e-05 -2.059312e-05 -2.2957327e-06 -13.483179 0 Loop time of 4.49933 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.482778313 -13.4831789641 -13.4831789641 Force two-norm initial, final = 0.0882515 1.32743e-07 Force max component initial, final = 0.0826918 8.12754e-08 Final line search alpha, max atom move = 0.5 4.06377e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3335 | 4.3335 | 4.3335 | 0.0 | 96.31 Neigh | 0.033988 | 0.033988 | 0.033988 | 0.0 | 0.76 Comm | 0.034627 | 0.034627 | 0.034627 | 0.0 | 0.77 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.09637 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 Neighbor list builds = 38 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 : 1249760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249760 -13.487979 -13.487979 -7.2807591 5.8047782 -6.3666031 -21.280453 -13.487979 0 1249800 -13.488248 -13.488248 -0.25339695 -0.19993336 -0.31969699 -0.24056051 -13.488248 0 1249900 -13.488267 -13.488267 0.16000367 0.059090551 0.24059419 0.18032627 -13.488267 0 1250000 -13.488267 -13.488267 0.046721443 0.083592417 0.022858625 0.033713286 -13.488267 0 1250100 -13.488268 -13.488268 0.052334279 0.048338192 -0.0073199931 0.11598464 -13.488268 0 1250200 -13.488269 -13.488269 -0.06698642 -0.090395801 -0.03826585 -0.072297608 -13.488269 0 1250300 -13.488269 -13.488269 0.037119381 0.065972501 0.025647933 0.019737708 -13.488269 0 1250400 -13.488269 -13.488269 -0.0035950433 -0.0085932865 -0.0031795549 0.00098771149 -13.488269 0 1250481 -13.488269 -13.488269 0.00022312572 0.0002729968 0.00017326684 0.00022311352 -13.488269 0 Loop time of 4.64587 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4879789612 -13.4882688299 -13.4882688299 Force two-norm initial, final = 0.0758072 1.57099e-06 Force max component initial, final = 0.0689904 8.84652e-07 Final line search alpha, max atom move = 0.5 4.42326e-07 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4834 | 4.4834 | 4.4834 | 0.0 | 96.50 Neigh | 0.027164 | 0.027164 | 0.027164 | 0.0 | 0.58 Comm | 0.035155 | 0.035155 | 0.035155 | 0.0 | 0.76 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.09927 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1250481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250481 -13.491209 -13.491209 -4.6576086 5.9588844 -6.39467 -13.53704 -13.491209 0 1250500 -13.491301 -13.491301 -0.30698072 -1.1519261 -0.080428959 0.31141285 -13.491301 0 1250600 -13.491318 -13.491318 -0.031740889 -0.70690373 0.75858912 -0.14690807 -13.491318 0 1250700 -13.491321 -13.491321 -0.0047345989 0.067767876 -0.24017616 0.15820449 -13.491321 0 1250800 -13.491321 -13.491321 0.03806453 0.11500819 0.025182888 -0.025997489 -13.491321 0 1250900 -13.491322 -13.491322 -0.0058439637 0.009450414 -0.0038121362 -0.023170169 -13.491322 0 1251000 -13.491322 -13.491322 -0.0057994018 -0.039479847 0.0085627513 0.01351889 -13.491322 0 1251100 -13.491322 -13.491322 -0.0037347768 -0.0079093867 -0.0026744672 -0.00062047644 -13.491322 0 1251200 -13.491322 -13.491322 -8.463763e-05 -0.00025529057 -0.00024974151 0.0002511192 -13.491322 0 1251208 -13.491322 -13.491322 2.3835948e-06 -1.3926244e-05 -1.40136e-05 3.5090629e-05 -13.491322 0 Loop time of 4.78404 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4912091838 -13.4913217088 -13.4913217088 Force two-norm initial, final = 0.0529827 6.74912e-07 Force max component initial, final = 0.0438754 1.69757e-07 Final line search alpha, max atom move = 0.5 8.48786e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6345 | 4.6345 | 4.6345 | 0.0 | 96.87 Neigh | 0.010687 | 0.010687 | 0.010687 | 0.0 | 0.22 Comm | 0.035142 | 0.035142 | 0.035142 | 0.0 | 0.73 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.02 Other | | 0.1028 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 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 : 1251208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251208 -13.491254 -13.491254 0.20693989 6.0164448 -5.3768728 -0.018752291 -13.491254 0 1251300 -13.491256 -13.491256 0.00076001743 0.00027521658 0.0012915864 0.00071324928 -13.491256 0 1251379 -13.491256 -13.491256 -1.3389095e-05 -2.4046874e-05 -5.9494235e-06 -1.0170988e-05 -13.491256 0 Loop time of 1.11845 on 1 procs for 171 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4912535031 -13.4912559476 -13.4912559476 Force two-norm initial, final = 0.0261486 8.78991e-08 Force max component initial, final = 0.0194971 7.79168e-08 Final line search alpha, max atom move = 1 7.79168e-08 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0861 | 1.0861 | 1.0861 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080855 | 0.0080855 | 0.0080855 | 0.0 | 0.72 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Other | | 0.02405 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251379 -13.487469 -13.487469 5.9179552 5.4748928 -3.9387146 16.217687 -13.487469 0 1251400 -13.487595 -13.487595 -0.80152013 -0.35817506 -0.71811025 -1.3282751 -13.487595 0 1251500 -13.487618 -13.487618 0.015349982 0.044015338 -0.014654753 0.016689359 -13.487618 0 1251600 -13.487619 -13.487619 0.015401958 0.0055225854 0.023624749 0.017058539 -13.487619 0 1251700 -13.487619 -13.487619 -0.0027956631 0.015358178 -0.0039778651 -0.019767302 -13.487619 0 1251800 -13.487619 -13.487619 -0.00040923783 -0.00050476272 -0.0010662707 0.0003433199 -13.487619 0 1251900 -13.487619 -13.487619 -1.7137785e-05 -1.2818584e-05 -1.3786404e-06 -3.7216129e-05 -13.487619 0 1252000 -13.487619 -13.487619 -1.2316252e-05 -2.1124719e-05 -1.663398e-05 8.0994354e-07 -13.487619 0 1252056 -13.487619 -13.487619 -1.4608073e-06 -1.5866252e-06 1.0912887e-07 -2.9049257e-06 -13.487619 0 Loop time of 4.33175 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4874689805 -13.4876185606 -13.4876185606 Force two-norm initial, final = 0.0579734 1.13938e-08 Force max component initial, final = 0.0525558 9.41346e-09 Final line search alpha, max atom move = 1 9.41346e-09 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1952 | 4.1952 | 4.1952 | 0.0 | 96.85 Neigh | 0.0125 | 0.0125 | 0.0125 | 0.0 | 0.29 Comm | 0.031366 | 0.031366 | 0.031366 | 0.0 | 0.72 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.02 Other | | 0.09184 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 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 : 1252056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252056 -13.480368 -13.480368 11.225173 4.1354213 -2.2740634 31.814162 -13.480368 0 1252100 -13.48088 -13.48088 -0.49410707 0.54895479 -0.87183408 -1.1594419 -13.48088 0 1252200 -13.480905 -13.480905 0.18473618 0.13516391 -0.0619586 0.48100323 -13.480905 0 1252300 -13.480906 -13.480906 0.050584529 0.15755554 -0.014597512 0.0087955571 -13.480906 0 1252400 -13.480906 -13.480906 0.046131366 -0.04064503 0.2434142 -0.064375075 -13.480906 0 1252500 -13.480906 -13.480906 -0.0052232558 5.330972e-05 -0.024851204 0.0091281265 -13.480906 0 1252600 -13.480906 -13.480906 -0.0097593526 -0.0045102344 -0.028540522 0.0037726988 -13.480906 0 1252700 -13.480906 -13.480906 -2.6301349e-05 -2.352249e-05 -4.9424831e-05 -5.9567274e-06 -13.480906 0 1252762 -13.480906 -13.480906 2.6576089e-09 -2.0629874e-07 1.66386e-07 4.7885572e-08 -13.480906 0 Loop time of 4.55525 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4803677375 -13.4809063324 -13.4809063324 Force two-norm initial, final = 0.106426 1.3497e-08 Force max component initial, final = 0.103117 3.44288e-09 Final line search alpha, max atom move = 0.5 1.72144e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3914 | 4.3914 | 4.3914 | 0.0 | 96.40 Neigh | 0.032305 | 0.032305 | 0.032305 | 0.0 | 0.71 Comm | 0.034258 | 0.034258 | 0.034258 | 0.0 | 0.75 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.02 Other | | 0.09635 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 1252762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252762 -13.471319 -13.471319 14.725552 2.4058742 -0.82782393 42.598605 -13.471319 0 1252800 -13.472187 -13.472187 -1.8680901 -1.570422 -1.2854418 -2.7484064 -13.472187 0 1252900 -13.472248 -13.472248 0.14797175 -0.40884555 -0.074439542 0.92720035 -13.472248 0 1253000 -13.472251 -13.472251 0.16176796 0.13566214 0.13765948 0.21198226 -13.472251 0 1253100 -13.472252 -13.472252 0.0042370178 0.023165034 -0.07714743 0.066693449 -13.472252 0 1253200 -13.472252 -13.472252 0.053637177 -0.013703701 0.078657057 0.095958177 -13.472252 0 1253300 -13.472252 -13.472252 0.0064824888 -0.0048362473 0.019641752 0.0046419622 -13.472252 0 1253400 -13.472252 -13.472252 -3.7638788e-05 -8.7532248e-05 5.5559363e-05 -8.094348e-05 -13.472252 0 1253493 -13.472252 -13.472252 -4.6354156e-07 5.0572791e-07 -2.6253225e-06 7.2896991e-07 -13.472252 0 Loop time of 4.85057 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4713191615 -13.472252061 -13.472252061 Force two-norm initial, final = 0.141305 2.84652e-08 Force max component initial, final = 0.13812 8.51603e-09 Final line search alpha, max atom move = 0.5 4.25802e-09 Iterations, force evaluations = 731 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6697 | 4.6697 | 4.6697 | 0.0 | 96.27 Neigh | 0.038454 | 0.038454 | 0.038454 | 0.0 | 0.79 Comm | 0.037024 | 0.037024 | 0.037024 | 0.0 | 0.76 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.02 Other | | 0.1044 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 1253493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253493 -13.461715 -13.461715 16.2085 0.5949701 -0.038847675 48.069379 -13.461715 0 1253500 -13.462496 -13.462496 1.9427558 0.12363399 -0.056435427 5.7610688 -13.462496 0 1253600 -13.462853 -13.462853 -0.084093473 -0.083751109 0.099464867 -0.26799418 -13.462853 0 1253700 -13.462856 -13.462856 -0.0048473085 -0.016527968 -0.015360963 0.017347006 -13.462856 0 1253800 -13.462856 -13.462856 -0.0074585308 -0.007484543 -0.0021737303 -0.012717319 -13.462856 0 1253900 -13.462856 -13.462856 -0.014894748 -0.019677713 -0.0084527088 -0.016553823 -13.462856 0 1254000 -13.462856 -13.462856 -0.010076111 -0.010570324 -0.0051969841 -0.014461023 -13.462856 0 1254100 -13.462856 -13.462856 -0.002959296 -0.0015024618 -0.006912375 -0.00046305116 -13.462856 0 1254200 -13.462856 -13.462856 -4.3178289e-05 -4.6997836e-05 -4.7797529e-05 -3.4739502e-05 -13.462856 0 1254202 -13.462856 -13.462856 0.00026999665 0.0001414604 7.6147975e-05 0.00059238156 -13.462856 0 Loop time of 4.66738 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4617151264 -13.4628560161 -13.4628560161 Force two-norm initial, final = 0.159175 1.99366e-06 Force max component initial, final = 0.155931 1.92146e-06 Final line search alpha, max atom move = 1 1.92146e-06 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4992 | 4.4992 | 4.4992 | 0.0 | 96.40 Neigh | 0.032003 | 0.032003 | 0.032003 | 0.0 | 0.69 Comm | 0.035228 | 0.035228 | 0.035228 | 0.0 | 0.75 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.02 Other | | 0.09994 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 1254202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254202 -13.452462 -13.452462 16.022311 -1.146202 0.72415666 48.488977 -13.452462 0 1254300 -13.453605 -13.453605 -0.12986794 0.018085803 -0.17559045 -0.23209916 -13.453605 0 1254400 -13.453608 -13.453608 0.0059742142 -0.011941244 0.062712383 -0.032848496 -13.453608 0 1254500 -13.453608 -13.453608 0.020251121 0.0044602499 0.054561881 0.0017312311 -13.453608 0 1254600 -13.453608 -13.453608 -0.0015851109 -0.0031709548 -0.0029515905 0.0013672126 -13.453608 0 1254700 -13.453608 -13.453608 -9.5788498e-05 -9.418482e-05 -9.9440605e-05 -9.374007e-05 -13.453608 0 1254800 -13.453608 -13.453608 -0.00010340954 -6.9949342e-05 -5.6362332e-05 -0.00018391696 -13.453608 0 1254900 -13.453608 -13.453608 -8.7446134e-08 1.2959573e-07 1.2447518e-07 -5.1640931e-07 -13.453608 0 1255000 -13.453608 -13.453608 -1.7480859e-07 -1.1795998e-07 -3.7483822e-07 -3.1627571e-08 -13.453608 0 1255100 -13.453608 -13.453608 -9.4879181e-09 -2.3232997e-08 -9.5374574e-09 4.3067002e-09 -13.453608 0 1255200 -13.453608 -13.453608 -1.5025092e-09 2.6525577e-09 4.9827048e-09 -1.214279e-08 -13.453608 0 1255264 -13.453608 -13.453608 6.3098922e-10 1.8800783e-10 8.778249e-10 8.2713493e-10 -13.453608 0 Loop time of 6.84141 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4524620756 -13.4536082239 -13.4536082239 Force two-norm initial, final = 0.160628 8.53576e-12 Force max component initial, final = 0.157374 2.8504e-12 Final line search alpha, max atom move = 0.5 1.4252e-12 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6148 | 6.6148 | 6.6148 | 0.0 | 96.69 Neigh | 0.027561 | 0.027561 | 0.027561 | 0.0 | 0.40 Comm | 0.050506 | 0.050506 | 0.050506 | 0.0 | 0.74 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.02 Other | | 0.1471 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 1255264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255264 -13.44405 -13.44405 15.121167 -1.8518161 0.98599561 46.229321 -13.44405 0 1255300 -13.445007 -13.445007 0.39641676 0.43533117 0.34010752 0.4138116 -13.445007 0 1255400 -13.445065 -13.445065 0.23147869 -1.1479314 1.4777802 0.36458725 -13.445065 0 1255500 -13.445067 -13.445067 0.0057002159 -0.057635797 0.040155364 0.03458108 -13.445067 0 1255600 -13.445067 -13.445067 -0.055805601 -0.14248438 -0.0088148963 -0.016117532 -13.445067 0 1255700 -13.445067 -13.445067 -0.0049063118 -0.013395599 -0.014837364 0.013514027 -13.445067 0 1255800 -13.445067 -13.445067 -0.0072374649 -0.0058741903 -0.004589288 -0.011248917 -13.445067 0 1255900 -13.445067 -13.445067 -0.00086334492 0.0040772108 0.0014528975 -0.008120143 -13.445067 0 1256000 -13.445067 -13.445067 0.00020663935 -0.0009814728 0.00066431244 0.0009370784 -13.445067 0 1256100 -13.445067 -13.445067 -0.00020685036 -0.00017525969 -0.00021639491 -0.00022889647 -13.445067 0 1256200 -13.445067 -13.445067 3.428646e-06 3.5190256e-06 3.2795156e-06 3.4873969e-06 -13.445067 0 1256300 -13.445067 -13.445067 -3.4961459e-10 -9.4205514e-11 -1.8072665e-09 8.5262826e-10 -13.445067 0 1256400 -13.445067 -13.445067 -1.0193398e-09 -2.9003333e-09 -1.074441e-10 -5.0242133e-11 -13.445067 0 1256445 -13.445067 -13.445067 8.7054679e-12 -3.7174973e-11 6.2354176e-11 9.3719983e-13 -13.445067 0 Loop time of 7.82931 on 1 procs for 1181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4440504333 -13.4450669402 -13.4450669402 Force two-norm initial, final = 0.153187 3.18316e-13 Force max component initial, final = 0.150121 2.02578e-13 Final line search alpha, max atom move = 1 2.02578e-13 Iterations, force evaluations = 1181 2357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5584 | 7.5584 | 7.5584 | 0.0 | 96.54 Neigh | 0.041145 | 0.041145 | 0.041145 | 0.0 | 0.53 Comm | 0.058506 | 0.058506 | 0.058506 | 0.0 | 0.75 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0016894 | 0.0016894 | 0.0016894 | 0.0 | 0.02 Other | | 0.1693 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 42 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 : 1256445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256445 -13.447721 -13.447721 -4.2732427 -0.92548066 1.1868916 -13.081139 -13.447721 0 1256500 -13.447815 -13.447815 1.0685246 1.214529 0.57695879 1.414086 -13.447815 0 1256600 -13.447817 -13.447817 -0.018406511 -0.0037707698 -0.16208001 0.11063125 -13.447817 0 1256700 -13.447818 -13.447818 -0.13383948 0.0089634951 -0.15438497 -0.25609698 -13.447818 0 1256800 -13.447818 -13.447818 -0.11556595 -0.12935311 -0.037875984 -0.17946875 -13.447818 0 1256900 -13.447818 -13.447818 0.025803645 0.0036430002 0.13739156 -0.063623626 -13.447818 0 1257000 -13.447818 -13.447818 0.0107098 0.0094967494 0.011707884 0.010924768 -13.447818 0 1257100 -13.447818 -13.447818 0.00175741 0.00065149246 -0.0018345472 0.0064552847 -13.447818 0 1257171 -13.447818 -13.447818 -6.8979907e-07 -2.8705426e-05 2.2404591e-05 4.2314377e-06 -13.447818 0 Loop time of 4.69544 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4477210997 -13.4478183846 -13.4478183846 Force two-norm initial, final = 0.0435868 5.65188e-07 Force max component initial, final = 0.0425009 1.09951e-07 Final line search alpha, max atom move = 0.5 5.49757e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5482 | 4.5482 | 4.5482 | 0.0 | 96.86 Neigh | 0.01038 | 0.01038 | 0.01038 | 0.0 | 0.22 Comm | 0.034351 | 0.034351 | 0.034351 | 0.0 | 0.73 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.02 Other | | 0.1016 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1257171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257171 -13.439469 -13.439469 13.365194 -2.3055378 1.4108125 40.990308 -13.439469 0 1257200 -13.440201 -13.440201 -0.42056236 -0.47985152 0.49047606 -1.2723116 -13.440201 0 1257300 -13.440272 -13.440272 0.014883333 0.0027873127 0.025667728 0.016194958 -13.440272 0 1257400 -13.440275 -13.440275 0.021902953 0.021146926 0.094242664 -0.049680731 -13.440275 0 1257500 -13.440275 -13.440275 -0.0004277921 -0.00081872567 -0.00026786152 -0.00019678913 -13.440275 0 1257600 -13.440275 -13.440275 0.00067473412 0.00076821149 0.0010701902 0.00018580066 -13.440275 0 1257700 -13.440275 -13.440275 -1.5178105e-06 -4.9737703e-07 -2.1802348e-06 -1.8758196e-06 -13.440275 0 1257800 -13.440275 -13.440275 1.8306905e-10 1.5890058e-10 1.2489273e-10 2.6541385e-10 -13.440275 0 1257858 -13.440275 -13.440275 1.2703346e-09 -8.790022e-10 2.1474321e-09 2.542574e-09 -13.440275 0 Loop time of 4.42367 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4394690185 -13.4402750594 -13.4402750594 Force two-norm initial, final = 0.135995 1.13752e-11 Force max component initial, final = 0.133156 8.25928e-12 Final line search alpha, max atom move = 1 8.25928e-12 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2622 | 4.2622 | 4.2622 | 0.0 | 96.35 Neigh | 0.030831 | 0.030831 | 0.030831 | 0.0 | 0.70 Comm | 0.033958 | 0.033958 | 0.033958 | 0.0 | 0.77 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.02 Other | | 0.09578 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1257858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257858 -13.433151 -13.433151 11.412672 -2.7167968 1.2583637 35.696448 -13.433151 0 1257900 -13.433731 -13.433731 -0.040445066 -0.34621844 1.5168136 -1.2919303 -13.433731 0 1258000 -13.433765 -13.433765 0.0722284 0.048599816 0.062615251 0.10547013 -13.433765 0 1258100 -13.433766 -13.433766 0.034278256 0.087706484 0.060611649 -0.045483364 -13.433766 0 1258200 -13.433766 -13.433766 0.058458126 0.057393034 0.06881733 0.049164013 -13.433766 0 1258300 -13.433766 -13.433766 -0.0019943194 0.010349362 -0.0072527897 -0.009079531 -13.433766 0 1258400 -13.433766 -13.433766 -0.0087444353 0.022623581 -0.029037864 -0.019819023 -13.433766 0 1258500 -13.433766 -13.433766 -0.00037271357 0.0027107132 -0.010026971 0.0061981176 -13.433766 0 1258600 -13.433766 -13.433766 -0.00070756478 -0.00071555494 -0.0006327821 -0.00077435732 -13.433766 0 1258700 -13.433766 -13.433766 0.00039502623 0.0016865265 0.0016186755 -0.0021201233 -13.433766 0 1258800 -13.433766 -13.433766 0.00081959443 0.0012131619 0.0012106125 3.5008983e-05 -13.433766 0 1258900 -13.433766 -13.433766 -0.00011600855 -0.00018848742 -0.00018566727 2.6129034e-05 -13.433766 0 1258918 -13.433766 -13.433766 9.2627643e-09 4.3668672e-06 -3.5167716e-06 -8.2230733e-07 -13.433766 0 Loop time of 6.82059 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4331510499 -13.4337660135 -13.4337660135 Force two-norm initial, final = 0.118594 1.81982e-07 Force max component initial, final = 0.116014 3.86292e-08 Final line search alpha, max atom move = 0.5 1.93146e-08 Iterations, force evaluations = 1060 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5957 | 6.5957 | 6.5957 | 0.0 | 96.70 Neigh | 0.025609 | 0.025609 | 0.025609 | 0.0 | 0.38 Comm | 0.050562 | 0.050562 | 0.050562 | 0.0 | 0.74 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.02 Other | | 0.1474 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 1258918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258918 -13.427907 -13.427907 9.519987 -2.6455527 1.2332503 29.972263 -13.427907 0 1259000 -13.428339 -13.428339 0.45558334 1.1573923 -0.62655452 0.83591223 -13.428339 0 1259100 -13.428343 -13.428343 -0.15730944 -0.19503617 0.021367773 -0.29825992 -13.428343 0 1259200 -13.428344 -13.428344 -0.05309 0.038854771 -0.051122394 -0.14700238 -13.428344 0 1259300 -13.428344 -13.428344 0.0057086403 -0.014296673 0.02426451 0.0071580837 -13.428344 0 1259400 -13.428344 -13.428344 -0.0030008292 -0.0079764193 -0.014220246 0.013194178 -13.428344 0 1259500 -13.428344 -13.428344 0.0011917743 0.0031839984 0.00073245928 -0.00034113462 -13.428344 0 1259565 -13.428344 -13.428344 -4.5713013e-05 -6.3995232e-05 4.8351033e-05 -0.00012149484 -13.428344 0 Loop time of 4.22655 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 = -13.4279070193 -13.428344008 -13.428344008 Force two-norm initial, final = 0.099697 5.96994e-07 Force max component initial, final = 0.0974516 3.95026e-07 Final line search alpha, max atom move = 1 3.95026e-07 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0801 | 4.0801 | 4.0801 | 0.0 | 96.53 Neigh | 0.024786 | 0.024786 | 0.024786 | 0.0 | 0.59 Comm | 0.031272 | 0.031272 | 0.031272 | 0.0 | 0.74 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.02 Other | | 0.08957 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 1259565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259565 -13.423716 -13.423716 7.520936 -2.2170803 0.79907058 23.980818 -13.423716 0 1259600 -13.423978 -13.423978 -0.060037085 0.095629285 -0.54551307 0.26977253 -13.423978 0 1259700 -13.423998 -13.423998 0.096726703 -0.096525294 0.14486903 0.24183638 -13.423998 0 1259800 -13.423999 -13.423999 0.003606737 -0.1824289 -0.12928796 0.32253708 -13.423999 0 1259900 -13.424 -13.424 -0.083113942 -0.12253299 -0.1071921 -0.019616734 -13.424 0 1260000 -13.424 -13.424 0.037005008 0.040323635 -0.01279086 0.083482249 -13.424 0 1260100 -13.424001 -13.424001 0.00077296189 -0.034503407 0.036360739 0.000461554 -13.424001 0 1260200 -13.424001 -13.424001 -0.00071656728 0.06825613 -0.033925485 -0.036480347 -13.424001 0 1260300 -13.424001 -13.424001 0.039080225 0.12206334 -0.03757681 0.032754142 -13.424001 0 1260400 -13.424001 -13.424001 -0.041963513 -0.031858775 -0.029195572 -0.064836191 -13.424001 0 1260500 -13.424001 -13.424001 4.8019153e-05 -0.00057012085 0.00037544777 0.00033873055 -13.424001 0 1260600 -13.424001 -13.424001 0.00023146496 3.4503901e-05 0.00041545244 0.00024443855 -13.424001 0 1260700 -13.424001 -13.424001 6.5766377e-05 0.00013680115 7.9102946e-05 -1.8604966e-05 -13.424001 0 1260800 -13.424001 -13.424001 -3.6883931e-06 -4.6915306e-06 5.4772068e-07 -6.9213693e-06 -13.424001 0 1260900 -13.424001 -13.424001 -3.0709378e-09 -1.0297313e-09 -1.5261656e-08 7.0785741e-09 -13.424001 0 1261000 -13.424001 -13.424001 4.0035298e-09 1.0298967e-09 6.7497602e-09 4.2309324e-09 -13.424001 0 1261041 -13.424001 -13.424001 2.823202e-10 -6.7289629e-10 4.5611138e-10 1.0637455e-09 -13.424001 0 Loop time of 9.4589 on 1 procs for 1476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.423716171 -13.4240009768 -13.4240009768 Force two-norm initial, final = 0.0797885 4.77356e-12 Force max component initial, final = 0.0779996 3.45992e-12 Final line search alpha, max atom move = 1 3.45992e-12 Iterations, force evaluations = 1476 2949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1634 | 9.1634 | 9.1634 | 0.0 | 96.88 Neigh | 0.022775 | 0.022775 | 0.022775 | 0.0 | 0.24 Comm | 0.068633 | 0.068633 | 0.068633 | 0.0 | 0.73 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.02 Other | | 0.2021 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 1261041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261041 -13.420546 -13.420546 5.6418947 -1.855672 0.65776106 18.123595 -13.420546 0 1261100 -13.420706 -13.420706 0.057583982 0.21817815 -0.50329589 0.45786968 -13.420706 0 1261200 -13.42071 -13.42071 -0.022944596 -0.0039089275 -0.033844393 -0.031080469 -13.42071 0 1261300 -13.420711 -13.420711 -0.0035333422 -0.0023089624 -0.0047022631 -0.0035888009 -13.420711 0 1261400 -13.420711 -13.420711 -0.0033671374 -0.0032895242 -0.0036249336 -0.0031869543 -13.420711 0 1261500 -13.420711 -13.420711 0.00013044003 -4.1531894e-05 0.00012308277 0.00030976922 -13.420711 0 1261600 -13.420711 -13.420711 -5.9218456e-06 -3.0769363e-07 -8.1691793e-06 -9.2886638e-06 -13.420711 0 1261700 -13.420711 -13.420711 6.2097904e-06 1.5483012e-06 -3.180094e-06 2.0261164e-05 -13.420711 0 1261747 -13.420711 -13.420711 -6.1633567e-10 -1.1651526e-08 -5.3894782e-10 1.0341467e-08 -13.420711 0 Loop time of 4.62728 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4205455362 -13.4207105118 -13.4207105118 Force two-norm initial, final = 0.0603703 4.87713e-10 Force max component initial, final = 0.0589662 1.16979e-10 Final line search alpha, max atom move = 0.5 5.84895e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4801 | 4.4801 | 4.4801 | 0.0 | 96.82 Neigh | 0.012593 | 0.012593 | 0.012593 | 0.0 | 0.27 Comm | 0.034056 | 0.034056 | 0.034056 | 0.0 | 0.74 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.09963 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 1261747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261747 -13.418358 -13.418358 3.9739007 -1.2697828 0.51016437 12.68132 -13.418358 0 1261800 -13.418432 -13.418432 -0.32325438 -0.67119218 -0.097033574 -0.20153738 -13.418432 0 1261900 -13.418435 -13.418435 0.021610833 0.09050609 -0.24269916 0.21702557 -13.418435 0 1262000 -13.418437 -13.418437 -0.039908391 -0.22145841 -0.010614131 0.11234737 -13.418437 0 1262100 -13.418438 -13.418438 0.099135242 0.42483934 0.8382822 -0.96571582 -13.418438 0 1262200 -13.418438 -13.418438 0.0021458683 0.00022386111 0.0021704562 0.0040432875 -13.418438 0 1262300 -13.418438 -13.418438 -2.6123579e-05 -5.5828724e-05 -4.1971577e-05 1.9429565e-05 -13.418438 0 1262400 -13.418438 -13.418438 -2.0522814e-05 -1.6403642e-05 -8.4998479e-06 -3.6664953e-05 -13.418438 0 1262453 -13.418438 -13.418438 -1.7161314e-09 -1.7810205e-08 1.9766527e-08 -7.1047164e-09 -13.418438 0 Loop time of 4.55259 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4183579266 -13.418438049 -13.418438049 Force two-norm initial, final = 0.0422179 2.28204e-09 Force max component initial, final = 0.0412689 4.13642e-10 Final line search alpha, max atom move = 0.5 2.06821e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4097 | 4.4097 | 4.4097 | 0.0 | 96.86 Neigh | 0.010366 | 0.010366 | 0.010366 | 0.0 | 0.23 Comm | 0.033242 | 0.033242 | 0.033242 | 0.0 | 0.73 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.02 Other | | 0.09841 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 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 : 1262453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262453 -13.417143 -13.417143 2.1542522 -0.7644193 0.22129505 7.0058809 -13.417143 0 1262500 -13.417168 -13.417168 -0.084906764 0.03011704 -0.23900124 -0.04583609 -13.417168 0 1262600 -13.417168 -13.417168 0.11711994 0.051804985 0.18967257 0.10988226 -13.417168 0 1262700 -13.417169 -13.417169 -0.018604065 0.010154053 -0.04376217 -0.022204077 -13.417169 0 1262800 -13.417169 -13.417169 0.0028963966 -0.016963357 0.013119368 0.012533179 -13.417169 0 1262900 -13.417169 -13.417169 -0.01311262 -0.014082432 -0.013031374 -0.012224054 -13.417169 0 1263000 -13.417169 -13.417169 -0.016414916 -0.016085572 -0.016585049 -0.016574125 -13.417169 0 1263100 -13.417169 -13.417169 -0.0015752237 -0.0013779257 -0.0012609488 -0.0020867967 -13.417169 0 1263200 -13.417169 -13.417169 -1.7147707e-05 2.4492983e-05 -4.1622155e-05 -3.4313948e-05 -13.417169 0 1263300 -13.417169 -13.417169 -2.6950738e-05 -3.286441e-05 -1.3363765e-05 -3.4624038e-05 -13.417169 0 1263400 -13.417169 -13.417169 -1.4715196e-06 -1.2984804e-06 -2.1725272e-06 -9.4355115e-07 -13.417169 0 1263479 -13.417169 -13.417169 1.7280758e-06 9.4902562e-07 2.6876532e-06 1.5475487e-06 -13.417169 0 Loop time of 6.65411 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4171433346 -13.4171685195 -13.4171685195 Force two-norm initial, final = 0.0233454 2.57835e-08 Force max component initial, final = 0.0228031 8.74862e-09 Final line search alpha, max atom move = 1 8.74862e-09 Iterations, force evaluations = 1026 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4533 | 6.4533 | 6.4533 | 0.0 | 96.98 Neigh | 0.0071888 | 0.0071888 | 0.0071888 | 0.0 | 0.11 Comm | 0.048228 | 0.048228 | 0.048228 | 0.0 | 0.72 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.02 Other | | 0.1441 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1263479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263479 -13.416874 -13.416874 0.57660907 -0.012564844 0.062928972 1.6794631 -13.416874 0 1263500 -13.416875 -13.416875 -0.036340263 -0.06530292 -0.025219292 -0.018498578 -13.416875 0 1263600 -13.416875 -13.416875 -0.0014357186 -0.0036796312 -0.0008769279 0.00024940321 -13.416875 0 1263700 -13.416875 -13.416875 0.00091390139 0.00037225856 0.0022944206 7.5025e-05 -13.416875 0 1263800 -13.416875 -13.416875 -4.3874961e-05 -7.0282209e-05 -2.0719117e-05 -4.0623557e-05 -13.416875 0 1263834 -13.416875 -13.416875 -3.8676425e-09 1.3606915e-08 3.5176952e-08 -6.0386795e-08 -13.416875 0 Loop time of 2.32868 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4168736087 -13.4168750454 -13.4168750454 Force two-norm initial, final = 0.00556222 6.52446e-09 Force max component initial, final = 0.00546689 1.21888e-09 Final line search alpha, max atom move = 0.5 6.09439e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2594 | 2.2594 | 2.2594 | 0.0 | 97.02 Neigh | 0.0019231 | 0.0019231 | 0.0019231 | 0.0 | 0.08 Comm | 0.016825 | 0.016825 | 0.016825 | 0.0 | 0.72 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.02 Other | | 0.05008 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1263834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263834 -13.417547 -13.417547 -1.1290843 0.37007848 -0.047406991 -3.7099245 -13.417547 0 1263900 -13.417553 -13.417553 -0.16435324 -0.29905112 -0.021254035 -0.17275456 -13.417553 0 1264000 -13.417554 -13.417554 -0.1433944 -0.1320872 -0.082304406 -0.21579159 -13.417554 0 1264100 -13.417554 -13.417554 0.054094803 0.073880294 -0.0044182466 0.092822362 -13.417554 0 1264200 -13.417554 -13.417554 -0.020488361 -0.025924495 0.006029572 -0.041570158 -13.417554 0 1264300 -13.417554 -13.417554 0.0022874516 -0.0084612316 0.011613394 0.0037101927 -13.417554 0 1264400 -13.417554 -13.417554 -0.00064677738 -0.0012073081 2.7382368e-05 -0.00076040638 -13.417554 0 1264500 -13.417554 -13.417554 1.1300241e-05 8.1733277e-05 1.1606922e-05 -5.9439477e-05 -13.417554 0 1264540 -13.417554 -13.417554 -1.3855802e-07 -1.8128598e-07 -1.3038498e-07 -1.0400311e-07 -13.417554 0 Loop time of 4.57076 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4175470926 -13.4175540852 -13.4175540852 Force two-norm initial, final = 0.0123338 3.45461e-08 Force max component initial, final = 0.0120766 7.82075e-09 Final line search alpha, max atom move = 0.5 3.91037e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.437 | 4.437 | 4.437 | 0.0 | 97.07 Neigh | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.04 Comm | 0.03279 | 0.03279 | 0.03279 | 0.0 | 0.72 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.02 Other | | 0.09847 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264540 -13.419178 -13.419178 -2.7332745 0.84391553 -0.32658541 -8.7171535 -13.419178 0 1264600 -13.419218 -13.419218 -0.12169634 -0.17467983 -0.20394199 0.013532784 -13.419218 0 1264700 -13.419219 -13.419219 -0.0039823595 -0.031978569 -0.0073899905 0.027421481 -13.419219 0 1264800 -13.419219 -13.419219 0.033901138 0.019573707 0.018067116 0.064062592 -13.419219 0 1264900 -13.419219 -13.419219 -0.0058588752 -0.018307276 0.0001394451 0.00059120505 -13.419219 0 1265000 -13.419219 -13.419219 0.0013637666 0.0010265184 0.0014336183 0.001631163 -13.419219 0 1265046 -13.419219 -13.419219 -0.00035208644 -0.0013462493 -0.00020867049 0.00049866044 -13.419219 0 Loop time of 3.24394 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4191781633 -13.4192192213 -13.4192192213 Force two-norm initial, final = 0.0290168 4.95421e-06 Force max component initial, final = 0.0283749 4.38156e-06 Final line search alpha, max atom move = 1 4.38156e-06 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1426 | 3.1426 | 3.1426 | 0.0 | 96.88 Neigh | 0.0068481 | 0.0068481 | 0.0068481 | 0.0 | 0.21 Comm | 0.023839 | 0.023839 | 0.023839 | 0.0 | 0.73 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.02 Other | | 0.06998 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265046 -13.421776 -13.421776 -4.3064727 1.2825393 -0.5014722 -13.700485 -13.421776 0 1265100 -13.421876 -13.421876 0.0029972832 0.51021298 -0.049894959 -0.45132617 -13.421876 0 1265200 -13.42188 -13.42188 -0.079957494 0.083166913 -0.26488374 -0.058155655 -13.42188 0 1265300 -13.42188 -13.42188 0.00065018915 0.0091220856 -0.0081418534 0.00097033525 -13.42188 0 1265400 -13.42188 -13.42188 -5.5262631e-07 -5.2378877e-06 8.9430349e-06 -5.3630261e-06 -13.42188 0 1265401 -13.42188 -13.42188 -5.5262631e-07 -5.2378877e-06 8.9430349e-06 -5.3630261e-06 -13.42188 0 Loop time of 2.40626 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4217762054 -13.4218797461 -13.4218797461 Force two-norm initial, final = 0.0455902 5.20588e-07 Force max component initial, final = 0.0445906 9.59498e-08 Final line search alpha, max atom move = 0.5 4.79749e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3244 | 2.3244 | 2.3244 | 0.0 | 96.60 Neigh | 0.013026 | 0.013026 | 0.013026 | 0.0 | 0.54 Comm | 0.017539 | 0.017539 | 0.017539 | 0.0 | 0.73 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.02 Other | | 0.05086 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1265401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265401 -13.425371 -13.425371 -5.8601714 1.6582317 -0.67479054 -18.563955 -13.425371 0 1265500 -13.425558 -13.425558 0.0069682765 0.31297827 0.12343136 -0.4155048 -13.425558 0 1265600 -13.425562 -13.425562 0.034886709 0.020606812 0.29907527 -0.21502196 -13.425562 0 1265700 -13.425563 -13.425563 -0.25696529 -0.35856655 -0.47054759 0.058218277 -13.425563 0 1265800 -13.425565 -13.425565 0.011097829 0.01181115 0.011059762 0.010422575 -13.425565 0 1265900 -13.425565 -13.425565 -0.0099948373 -0.0059297293 -0.0041590007 -0.019895782 -13.425565 0 1266000 -13.425565 -13.425565 0.0010514065 -0.0020505743 0.0032603856 0.001944408 -13.425565 0 1266100 -13.425565 -13.425565 0.00020824739 -0.0005261584 0.0010388879 0.00011201267 -13.425565 0 1266173 -13.425565 -13.425565 -0.00050822215 -0.00023000929 -0.00073373203 -0.00056092514 -13.425565 0 Loop time of 4.95085 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4253708636 -13.4255650308 -13.4255650308 Force two-norm initial, final = 0.0617487 3.12417e-06 Force max component initial, final = 0.0604081 2.38704e-06 Final line search alpha, max atom move = 1 2.38704e-06 Iterations, force evaluations = 772 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7956 | 4.7956 | 4.7956 | 0.0 | 96.86 Neigh | 0.012512 | 0.012512 | 0.012512 | 0.0 | 0.25 Comm | 0.035849 | 0.035849 | 0.035849 | 0.0 | 0.72 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.02 Other | | 0.1059 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 15 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 : 1266173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266173 -13.429999 -13.429999 -7.3951756 1.9313093 -0.83938275 -23.277454 -13.429999 0 1266200 -13.430275 -13.430275 -2.4592021 -4.0275583 0.73391097 -4.083959 -13.430275 0 1266300 -13.43031 -13.43031 -0.006751141 0.036978553 -0.0063298408 -0.050902135 -13.43031 0 1266400 -13.430311 -13.430311 -0.041424696 -0.054227177 0.041742236 -0.11178915 -13.430311 0 1266500 -13.430311 -13.430311 -0.040739758 -0.036769798 -0.038856462 -0.046593014 -13.430311 0 1266600 -13.430311 -13.430311 -0.028153529 -0.044636622 -0.041052012 0.0012280482 -13.430311 0 1266700 -13.430311 -13.430311 -0.020350832 -0.019262658 -0.020061802 -0.021728036 -13.430311 0 1266800 -13.430311 -13.430311 -0.00040073937 -3.115489e-05 -0.00013891836 -0.0010321449 -13.430311 0 1266881 -13.430311 -13.430311 0.0010773717 0.00060342158 0.001625562 0.0010031314 -13.430311 0 Loop time of 4.70131 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4299989976 -13.4303108111 -13.4303108111 Force two-norm initial, final = 0.0773829 6.61646e-06 Force max component initial, final = 0.0757264 5.28675e-06 Final line search alpha, max atom move = 1 5.28675e-06 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5334 | 4.5334 | 4.5334 | 0.0 | 96.43 Neigh | 0.030536 | 0.030536 | 0.030536 | 0.0 | 0.65 Comm | 0.035418 | 0.035418 | 0.035418 | 0.0 | 0.75 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.02 Other | | 0.101 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1266881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266881 -13.435687 -13.435687 -8.8178726 2.1800477 -1.020345 -27.613321 -13.435687 0 1266900 -13.436075 -13.436075 -3.4804942 -4.1323332 0.65167126 -6.9608206 -13.436075 0 1267000 -13.436139 -13.436139 0.0061730515 0.055099959 -0.011912435 -0.024668369 -13.436139 0 1267100 -13.436139 -13.436139 -0.0089498383 0.0078232584 -0.020985288 -0.013687485 -13.436139 0 1267200 -13.436139 -13.436139 -0.0090867705 -0.013329188 0.001549423 -0.015480546 -13.436139 0 1267300 -13.436139 -13.436139 -0.00040537843 -0.0014603874 0.00011254571 0.00013170638 -13.436139 0 1267400 -13.436139 -13.436139 -0.00069814363 -8.6768274e-06 -0.00086385485 -0.0012218992 -13.436139 0 1267500 -13.436139 -13.436139 -0.00081508784 -0.0013474688 -0.00052448018 -0.00057331458 -13.436139 0 1267585 -13.436139 -13.436139 -2.4287476e-05 3.613362e-05 -7.9833842e-05 -2.9162206e-05 -13.436139 0 Loop time of 4.49768 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.435687308 -13.436139281 -13.436139281 Force two-norm initial, final = 0.0917834 5.82725e-07 Force max component initial, final = 0.0898027 2.59543e-07 Final line search alpha, max atom move = 0.5 1.29771e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3471 | 4.3471 | 4.3471 | 0.0 | 96.65 Neigh | 0.019934 | 0.019934 | 0.019934 | 0.0 | 0.44 Comm | 0.033637 | 0.033637 | 0.033637 | 0.0 | 0.75 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.02 Other | | 0.09617 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1267585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267585 -13.442429 -13.442429 -10.29407 2.0655902 -1.0922955 -31.855505 -13.442429 0 1267600 -13.44294 -13.44294 0.68287622 -6.5794154 -2.0192472 10.647291 -13.44294 0 1267700 -13.443027 -13.443027 -0.89039897 -0.54742693 -1.040218 -1.083552 -13.443027 0 1267800 -13.44304 -13.44304 0.10208243 0.16089591 0.11800069 0.027350674 -13.44304 0 1267900 -13.44304 -13.44304 -0.073924697 -0.088984209 -0.029566162 -0.10322372 -13.44304 0 1268000 -13.44304 -13.44304 0.046596819 0.037299044 0.053406382 0.049085033 -13.44304 0 1268100 -13.44304 -13.44304 0.017461243 0.0030244901 0.030337428 0.019021811 -13.44304 0 1268200 -13.44304 -13.44304 -0.005371262 -0.0043257806 0.00070733015 -0.012495336 -13.44304 0 1268291 -13.44304 -13.44304 -8.1429025e-06 3.8024945e-07 -1.1697256e-05 -1.3111701e-05 -13.44304 0 Loop time of 4.69042 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4424293695 -13.4430404633 -13.4430404633 Force two-norm initial, final = 0.105749 1.29755e-06 Force max component initial, final = 0.103559 2.61481e-07 Final line search alpha, max atom move = 0.5 1.3074e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5034 | 4.5034 | 4.5034 | 0.0 | 96.01 Neigh | 0.048957 | 0.048957 | 0.048957 | 0.0 | 1.04 Comm | 0.036543 | 0.036543 | 0.036543 | 0.0 | 0.78 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.02 Other | | 0.1006 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 1268291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268291 -13.450174 -13.450174 -11.532848 1.8553513 -1.1562486 -35.297648 -13.450174 0 1268300 -13.450695 -13.450695 2.796895 7.4766253 9.6650959 -8.7510361 -13.450695 0 1268400 -13.450941 -13.450941 0.1485469 -0.15153018 0.19965582 0.39751505 -13.450941 0 1268500 -13.450942 -13.450942 -0.013852262 -0.0075497021 0.0015334393 -0.035540523 -13.450942 0 1268600 -13.450942 -13.450942 0.00098335959 -0.0043312709 -0.0015690613 0.008850411 -13.450942 0 1268700 -13.450942 -13.450942 0.010007679 0.01639431 0.0034285593 0.010200168 -13.450942 0 1268800 -13.450942 -13.450942 2.3605873e-05 4.4227954e-05 5.3279156e-06 2.1261748e-05 -13.450942 0 1268900 -13.450942 -13.450942 1.554451e-06 6.9898812e-06 1.8733788e-05 -2.1060316e-05 -13.450942 0 1268997 -13.450942 -13.450942 -6.8149349e-10 -1.2348348e-09 -6.4769915e-10 -1.6194649e-10 -13.450942 0 Loop time of 4.58419 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4501738029 -13.4509420941 -13.4509420941 Force two-norm initial, final = 0.117085 1.98411e-10 Force max component initial, final = 0.114697 4.07293e-11 Final line search alpha, max atom move = 0.5 2.03647e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4084 | 4.4084 | 4.4084 | 0.0 | 96.17 Neigh | 0.041325 | 0.041325 | 0.041325 | 0.0 | 0.90 Comm | 0.035671 | 0.035671 | 0.035671 | 0.0 | 0.78 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.02 Other | | 0.09788 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 1268997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268997 -13.458729 -13.458729 -12.469129 1.3091712 -0.92149302 -37.795065 -13.458729 0 1269000 -13.458788 -13.458788 3.4847429 -8.1445485 -4.1428324 22.74161 -13.458788 0 1269100 -13.459621 -13.459621 0.12730417 -0.020670595 0.18184232 0.22074079 -13.459621 0 1269200 -13.459624 -13.459624 -0.13208867 -0.073599879 -0.23204143 -0.090624694 -13.459624 0 1269300 -13.459624 -13.459624 0.0022570665 0.0070851083 0.0028034894 -0.0031173981 -13.459624 0 1269400 -13.459624 -13.459624 -0.0016162075 -0.0057237258 0.0016647041 -0.00078960066 -13.459624 0 1269500 -13.459624 -13.459624 -1.5663373e-05 -5.9665245e-05 1.7119022e-06 1.0963225e-05 -13.459624 0 1269600 -13.459624 -13.459624 -5.2359247e-07 8.319335e-07 -2.2028463e-06 -1.9986457e-07 -13.459624 0 1269700 -13.459624 -13.459624 -1.3452064e-10 6.9210064e-10 9.181676e-10 -2.0138302e-09 -13.459624 0 1269717 -13.459624 -13.459624 1.3509155e-10 -4.7005883e-10 4.1838248e-10 4.56951e-10 -13.459624 0 Loop time of 4.69763 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4587293159 -13.4596237466 -13.4596237466 Force two-norm initial, final = 0.125221 1.2202e-11 Force max component initial, final = 0.122752 2.73159e-12 Final line search alpha, max atom move = 0.5 1.3658e-12 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5219 | 4.5219 | 4.5219 | 0.0 | 96.26 Neigh | 0.036989 | 0.036989 | 0.036989 | 0.0 | 0.79 Comm | 0.036257 | 0.036257 | 0.036257 | 0.0 | 0.77 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.02 Other | | 0.1015 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 41 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 : 1269717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269717 -13.46771 -13.46771 -12.605323 0.72297105 -0.62171657 -37.917224 -13.46771 0 1269800 -13.468623 -13.468623 0.032030961 0.071433282 0.36929293 -0.34463333 -13.468623 0 1269900 -13.468631 -13.468631 0.021864103 0.0039267984 -0.048255419 0.10992093 -13.468631 0 1270000 -13.468632 -13.468632 0.0037358232 -0.02076889 -0.033229292 0.065205652 -13.468632 0 1270100 -13.468632 -13.468632 0.11716794 0.075036826 0.18125478 0.095212196 -13.468632 0 1270200 -13.468632 -13.468632 0.00014787722 0.00018996136 0.00035356329 -9.9892995e-05 -13.468632 0 1270300 -13.468632 -13.468632 0.00011036435 0.0001341373 6.8254243e-05 0.00012870149 -13.468632 0 1270400 -13.468632 -13.468632 -1.4430547e-06 -1.7415512e-05 -4.8105562e-07 1.3567404e-05 -13.468632 0 1270423 -13.468632 -13.468632 -6.1052054e-09 7.9492726e-07 -8.8075659e-07 6.7513713e-08 -13.468632 0 Loop time of 4.5809 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4677097646 -13.4686323963 -13.4686323963 Force two-norm initial, final = 0.125591 4.9619e-09 Force max component initial, final = 0.123085 2.85778e-09 Final line search alpha, max atom move = 0.5 1.42889e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4223 | 4.4223 | 4.4223 | 0.0 | 96.54 Neigh | 0.024462 | 0.024462 | 0.024462 | 0.0 | 0.53 Comm | 0.034551 | 0.034551 | 0.034551 | 0.0 | 0.75 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.02 Other | | 0.09867 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1270423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270423 -13.476369 -13.476369 -12.026016 -0.51828783 -0.13569642 -35.424063 -13.476369 0 1270500 -13.477137 -13.477137 -0.63502264 -0.7048281 -1.9769117 0.77667189 -13.477137 0 1270600 -13.477177 -13.477177 1.1626965 3.6171872 -0.83009821 0.70100037 -13.477177 0 1270700 -13.477182 -13.477182 0.058384034 0.13266841 0.012649458 0.029834235 -13.477182 0 1270800 -13.477183 -13.477183 -0.046187154 0.0076338153 -0.057683996 -0.088511281 -13.477183 0 1270900 -13.477183 -13.477183 -0.0053904432 0.0039130948 -0.011695238 -0.0083891863 -13.477183 0 1271000 -13.477183 -13.477183 0.0026633844 0.00165221 -8.553234e-05 0.0064234754 -13.477183 0 1271100 -13.477183 -13.477183 0.0061846977 -0.0025432976 0.0079422761 0.013155115 -13.477183 0 1271200 -13.477183 -13.477183 0.00012185637 0.00039215232 -0.00041137164 0.00038478844 -13.477183 0 1271300 -13.477183 -13.477183 -4.2052589e-06 1.2590655e-05 -4.5921545e-05 2.0715113e-05 -13.477183 0 1271400 -13.477183 -13.477183 6.9477142e-07 1.2758715e-06 5.2978e-07 2.7866274e-07 -13.477183 0 1271422 -13.477183 -13.477183 9.8529851e-08 7.0186663e-09 -7.4138821e-08 3.6270971e-07 -13.477183 0 Loop time of 6.65266 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4763693408 -13.4771829111 -13.4771829111 Force two-norm initial, final = 0.117311 2.1152e-09 Force max component initial, final = 0.114934 1.17691e-09 Final line search alpha, max atom move = 0.5 5.88455e-10 Iterations, force evaluations = 999 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4021 | 6.4021 | 6.4021 | 0.0 | 96.23 Neigh | 0.057956 | 0.057956 | 0.057956 | 0.0 | 0.87 Comm | 0.050411 | 0.050411 | 0.050411 | 0.0 | 0.76 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.02 Other | | 0.1409 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 1271422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271422 -13.483631 -13.483631 -9.9682126 -1.919521 0.80490273 -28.790019 -13.483631 0 1271500 -13.484157 -13.484157 -0.24236166 -0.53118338 0.17681643 -0.37271802 -13.484157 0 1271600 -13.484162 -13.484162 -0.16222767 -0.13205166 -0.035055656 -0.31957568 -13.484162 0 1271700 -13.484163 -13.484163 0.27299861 0.16441958 0.357582 0.29699426 -13.484163 0 1271800 -13.484165 -13.484165 -0.16612258 0.043846574 -0.082130882 -0.46008343 -13.484165 0 1271900 -13.484166 -13.484166 -0.092519789 -0.074814593 -0.18770096 -0.015043814 -13.484166 0 1272000 -13.484166 -13.484166 -0.024156231 0.011965261 -0.073177178 -0.011256777 -13.484166 0 1272100 -13.484166 -13.484166 -0.0071502018 -0.0086003004 -0.010008189 -0.0028421157 -13.484166 0 1272200 -13.484166 -13.484166 0.0019360329 0.0011244781 0.0037954506 0.00088816995 -13.484166 0 1272300 -13.484166 -13.484166 0.0001083381 -0.00083932622 0.00065800638 0.00050633414 -13.484166 0 1272321 -13.484166 -13.484166 -0.0002170864 -0.00030349043 3.862225e-05 -0.00038639102 -13.484166 0 Loop time of 5.80659 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4836308805 -13.4841657875 -13.4841657875 Force two-norm initial, final = 0.0955791 1.61505e-06 Force max component initial, final = 0.0933663 1.25317e-06 Final line search alpha, max atom move = 1 1.25317e-06 Iterations, force evaluations = 899 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6147 | 5.6147 | 5.6147 | 0.0 | 96.70 Neigh | 0.024893 | 0.024893 | 0.024893 | 0.0 | 0.43 Comm | 0.042588 | 0.042588 | 0.042588 | 0.0 | 0.73 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.02 Other | | 0.1232 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 1272321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272321 -13.488191 -13.488191 -6.3952574 -3.4774416 2.1932423 -17.901573 -13.488191 0 1272400 -13.488386 -13.488386 -0.066802561 -0.28701255 0.40764492 -0.32104004 -13.488386 0 1272500 -13.488387 -13.488387 -0.019994571 -0.014473629 -0.10264484 0.057134758 -13.488387 0 1272600 -13.488387 -13.488387 0.0014708445 -0.0088742088 -0.075952576 0.089239318 -13.488387 0 1272700 -13.488387 -13.488387 0.040311493 0.079168202 0.053694478 -0.011928202 -13.488387 0 1272800 -13.488388 -13.488388 0.0057280814 0.0042339488 0.0076395736 0.0053107217 -13.488388 0 1272900 -13.488388 -13.488388 0.0021595388 0.020792336 -0.0064675817 -0.0078461377 -13.488388 0 1273000 -13.488388 -13.488388 0.0002954093 0.00012173772 3.809836e-05 0.00072639183 -13.488388 0 1273100 -13.488388 -13.488388 8.3035656e-05 2.4378074e-05 -0.00044163288 0.00066636177 -13.488388 0 1273200 -13.488388 -13.488388 1.4727321e-06 -2.1458991e-06 -3.5457456e-07 6.91867e-06 -13.488388 0 1273300 -13.488388 -13.488388 1.0358043e-07 -1.7669322e-08 -4.7742052e-08 3.7615267e-07 -13.488388 0 1273400 -13.488388 -13.488388 6.6255763e-08 1.0471758e-07 1.8507193e-08 7.5542516e-08 -13.488388 0 1273500 -13.488388 -13.488388 -5.437415e-10 3.1717411e-10 1.0421355e-09 -2.9905341e-09 -13.488388 0 1273589 -13.488388 -13.488388 5.2751042e-10 5.1382063e-10 5.2335963e-10 5.4535101e-10 -13.488388 0 Loop time of 8.23176 on 1 procs for 1268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4881909703 -13.4883877671 -13.4883877671 Force two-norm initial, final = 0.0607258 2.97225e-12 Force max component initial, final = 0.058034 1.76803e-12 Final line search alpha, max atom move = 1 1.76803e-12 Iterations, force evaluations = 1268 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9797 | 7.9797 | 7.9797 | 0.0 | 96.94 Neigh | 0.015927 | 0.015927 | 0.015927 | 0.0 | 0.19 Comm | 0.059317 | 0.059317 | 0.059317 | 0.0 | 0.72 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.02 Other | | 0.1751 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48307 ave 48307 max 48307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48307 Ave neighs/atom = 416.44 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 : 1273589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273589 -13.489106 -13.489106 -1.2727177 -4.6680173 3.8211684 -2.9713043 -13.489106 0 1273600 -13.489112 -13.489112 0.095436218 0.39995497 0.1838044 -0.29745071 -13.489112 0 1273700 -13.489113 -13.489113 0.02799817 0.032095486 -0.043029647 0.094928673 -13.489113 0 1273800 -13.489113 -13.489113 0.0061665796 0.01970984 -0.024842821 0.02363272 -13.489113 0 1273900 -13.489113 -13.489113 0.0002407637 0.02393254 -0.010663611 -0.012546638 -13.489113 0 1274000 -13.489113 -13.489113 -0.0028554912 -0.0034258169 -0.0031538153 -0.0019868413 -13.489113 0 1274100 -13.489113 -13.489113 0.0017434459 0.002812143 0.0024669601 -4.8765468e-05 -13.489113 0 1274200 -13.489113 -13.489113 0.0001279258 0.00046877545 -8.9251451e-05 4.2533985e-06 -13.489113 0 1274295 -13.489113 -13.489113 -3.7218988e-07 -6.7294617e-07 -5.6672214e-07 1.2309868e-07 -13.489113 0 Loop time of 4.56603 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4891063875 -13.4891129201 -13.4891129201 Force two-norm initial, final = 0.0218886 7.2379e-08 Force max component initial, final = 0.0151297 1.69813e-08 Final line search alpha, max atom move = 0.5 8.49066e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4297 | 4.4297 | 4.4297 | 0.0 | 97.01 Neigh | 0.0040419 | 0.0040419 | 0.0040419 | 0.0 | 0.09 Comm | 0.033099 | 0.033099 | 0.033099 | 0.0 | 0.72 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.02 Other | | 0.0982 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 1274295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274295 -13.486442 -13.486442 3.9262075 -5.5680862 5.3601877 11.986521 -13.486442 0 1274300 -13.486493 -13.486493 -7.6848281 -14.665281 1.4908827 -9.8800855 -13.486493 0 1274400 -13.486521 -13.486521 -0.35240368 -0.37075781 -0.057096547 -0.62935669 -13.486521 0 1274500 -13.486525 -13.486525 -0.11479871 -0.46005803 -0.1732696 0.2889315 -13.486525 0 1274600 -13.486526 -13.486526 0.046140431 0.11601594 0.028208412 -0.0058030634 -13.486526 0 1274700 -13.486526 -13.486526 -0.0074608937 -0.0013482856 -0.001162775 -0.01987162 -13.486526 0 1274800 -13.486526 -13.486526 -0.0001185737 0.010473767 0.0038227723 -0.014652261 -13.486526 0 1274900 -13.486526 -13.486526 0.0034077267 0.0063777841 0.0031053089 0.00074008712 -13.486526 0 1275000 -13.486526 -13.486526 -0.00034418548 -0.00033695693 -0.00038981253 -0.00030578698 -13.486526 0 1275100 -13.486526 -13.486526 0.0016574628 0.0015061889 0.00066861731 0.0027975821 -13.486526 0 1275200 -13.486526 -13.486526 -0.00044250515 -0.00075250571 -0.00068450987 0.00010950013 -13.486526 0 1275300 -13.486526 -13.486526 -4.1597881e-08 7.2384059e-05 4.0374171e-05 -0.00011288302 -13.486526 0 1275357 -13.486526 -13.486526 -1.0811616e-08 -9.0304607e-06 -4.252285e-06 1.3250311e-05 -13.486526 0 Loop time of 6.88779 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4864422051 -13.4865258217 -13.4865258217 Force two-norm initial, final = 0.0469207 5.84805e-08 Force max component initial, final = 0.0388482 4.29422e-08 Final line search alpha, max atom move = 0.5 2.14711e-08 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6802 | 6.6802 | 6.6802 | 0.0 | 96.99 Neigh | 0.0086982 | 0.0086982 | 0.0086982 | 0.0 | 0.13 Comm | 0.049757 | 0.049757 | 0.049757 | 0.0 | 0.72 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.02 Other | | 0.1478 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 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 : 1275357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275357 -13.481289 -13.481289 7.9683373 -5.5366181 6.1567375 23.284892 -13.481289 0 1275400 -13.481569 -13.481569 -0.15371954 -1.2743175 0.076962504 0.73619639 -13.481569 0 1275500 -13.481583 -13.481583 -0.37045267 -0.88201363 -0.58836403 0.35901966 -13.481583 0 1275600 -13.481588 -13.481588 0.088301476 0.23472037 -0.092320867 0.12250492 -13.481588 0 1275700 -13.481588 -13.481588 -0.010468512 -0.01300014 -0.087007906 0.06860251 -13.481588 0 1275800 -13.481588 -13.481588 0.0083349299 0.0046735657 0.01598585 0.0043453742 -13.481588 0 1275900 -13.481588 -13.481588 -0.0082080383 0.0045725316 -0.0087271487 -0.020469498 -13.481588 0 1276000 -13.481588 -13.481588 -0.0049857912 -0.0036612587 -0.0057980219 -0.0054980931 -13.481588 0 1276100 -13.481588 -13.481588 0.00040936326 0.0013365824 -0.00019841308 8.9920469e-05 -13.481588 0 1276200 -13.481588 -13.481588 -2.3249073e-05 -0.00077795787 0.00058976516 0.00011844549 -13.481588 0 1276300 -13.481588 -13.481588 -3.2530367e-05 1.7942212e-05 -8.054948e-05 -3.4983833e-05 -13.481588 0 1276400 -13.481588 -13.481588 -3.1386946e-06 -3.5453879e-06 -5.6254249e-06 -2.4527095e-07 -13.481588 0 1276415 -13.481588 -13.481588 -2.5108945e-08 9.5676069e-08 -1.1846222e-07 -5.2540688e-08 -13.481588 0 Loop time of 6.79685 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4812890918 -13.4815883315 -13.4815883315 Force two-norm initial, final = 0.0816359 9.7745e-09 Force max component initial, final = 0.0754756 1.78015e-09 Final line search alpha, max atom move = 0.5 8.90074e-10 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5809 | 6.5809 | 6.5809 | 0.0 | 96.82 Neigh | 0.018039 | 0.018039 | 0.018039 | 0.0 | 0.27 Comm | 0.050409 | 0.050409 | 0.050409 | 0.0 | 0.74 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.02 Other | | 0.1461 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 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 : 1276415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276415 -13.474996 -13.474996 9.83871 -5.912814 6.2386772 29.190267 -13.474996 0 1276500 -13.475453 -13.475453 -1.5976562 -2.4679658 -1.5174416 -0.80756127 -13.475453 0 1276600 -13.475457 -13.475457 0.14899221 0.34964799 0.010078849 0.087249778 -13.475457 0 1276700 -13.475457 -13.475457 -0.017122312 -0.0080083672 -0.0068474927 -0.036511077 -13.475457 0 1276800 -13.475457 -13.475457 -0.0046857983 -0.024579599 0.012001558 -0.001479354 -13.475457 0 1276900 -13.475457 -13.475457 -8.3186059e-05 0.0002650022 -0.00062485574 0.00011029537 -13.475457 0 1277000 -13.475457 -13.475457 -0.00015584737 3.5951349e-05 -0.00042298301 -8.0510443e-05 -13.475457 0 1277100 -13.475457 -13.475457 -2.9353008e-06 -1.7127186e-06 -4.632828e-06 -2.4603557e-06 -13.475457 0 1277131 -13.475457 -13.475457 2.2822577e-07 -1.1423149e-07 2.5266851e-07 5.4624031e-07 -13.475457 0 Loop time of 4.70082 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4749957603 -13.4754572044 -13.4754572044 Force two-norm initial, final = 0.100625 3.41504e-09 Force max component initial, final = 0.094641 1.7709e-09 Final line search alpha, max atom move = 0.5 8.85452e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5496 | 4.5496 | 4.5496 | 0.0 | 96.78 Neigh | 0.015373 | 0.015373 | 0.015373 | 0.0 | 0.33 Comm | 0.034565 | 0.034565 | 0.034565 | 0.0 | 0.74 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.1004 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277131 -13.468615 -13.468615 10.491239 -5.2486607 5.8136964 30.908682 -13.468615 0 1277200 -13.469107 -13.469107 0.53621361 -0.31134552 0.63251195 1.2874744 -13.469107 0 1277300 -13.469116 -13.469116 -0.034483197 -0.043755334 -0.059627203 -6.7053035e-05 -13.469116 0 1277400 -13.469117 -13.469117 0.011774944 0.0038765101 0.012421591 0.019026732 -13.469117 0 1277500 -13.469117 -13.469117 -1.6376657e-05 -8.2061346e-07 -1.4090219e-05 -3.4219138e-05 -13.469117 0 1277600 -13.469117 -13.469117 -7.9359913e-06 -6.4416171e-06 -7.6162529e-06 -9.7501038e-06 -13.469117 0 1277615 -13.469117 -13.469117 -7.002427e-08 5.4559184e-06 -4.3108125e-06 -1.3551787e-06 -13.469117 0 Loop time of 3.12664 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4686153881 -13.4691165827 -13.4691165827 Force two-norm initial, final = 0.105463 2.49631e-08 Force max component initial, final = 0.100245 1.77033e-08 Final line search alpha, max atom move = 1 1.77033e-08 Iterations, force evaluations = 484 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0064 | 3.0064 | 3.0064 | 0.0 | 96.15 Neigh | 0.028291 | 0.028291 | 0.028291 | 0.0 | 0.90 Comm | 0.024108 | 0.024108 | 0.024108 | 0.0 | 0.77 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.02 Other | | 0.06715 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1277615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277615 -13.462743 -13.462743 9.880592 -4.6646957 5.0404612 29.266011 -13.462743 0 1277700 -13.46317 -13.46317 -0.33509784 -0.50608977 -0.50953596 0.010332219 -13.46317 0 1277800 -13.463186 -13.463186 0.033716202 0.025426185 0.074172025 0.0015503958 -13.463186 0 1277900 -13.463186 -13.463186 0.026986076 -0.029579931 0.031771327 0.078766833 -13.463186 0 1278000 -13.463186 -13.463186 -0.013830308 -0.029031029 -0.0072449909 -0.0052149049 -13.463186 0 1278100 -13.463186 -13.463186 -0.027973124 -0.0031271811 -0.01136121 -0.06943098 -13.463186 0 1278200 -13.463186 -13.463186 -0.0034847644 -0.0022159494 -0.0036248033 -0.0046135406 -13.463186 0 1278300 -13.463186 -13.463186 -0.00085644061 -0.0019746204 0.0019800496 -0.002574751 -13.463186 0 1278400 -13.463186 -13.463186 -0.0010914823 -0.00079512166 -0.0014174317 -0.0010618936 -13.463186 0 1278500 -13.463186 -13.463186 -0.00036222445 -0.00054712397 -0.00016313135 -0.00037641801 -13.463186 0 1278600 -13.463186 -13.463186 -0.00019370497 -0.00079588462 0.00045347415 -0.00023870444 -13.463186 0 1278700 -13.463186 -13.463186 1.2300025e-05 1.4731644e-05 3.1479626e-05 -9.3111952e-06 -13.463186 0 1278800 -13.463186 -13.463186 -6.7733533e-06 -1.6992668e-05 2.1965887e-05 -2.5293279e-05 -13.463186 0 1278900 -13.463186 -13.463186 -6.3755163e-07 -6.5994999e-07 -7.6300987e-07 -4.8969503e-07 -13.463186 0 1279000 -13.463186 -13.463186 2.9500921e-10 1.8188865e-09 -4.1417655e-09 3.2079066e-09 -13.463186 0 1279036 -13.463186 -13.463186 -4.7655267e-11 1.7176273e-10 -1.1140334e-09 7.9930489e-10 -13.463186 0 Loop time of 9.19985 on 1 procs for 1421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4627426879 -13.4631863607 -13.4631863607 Force two-norm initial, final = 0.0994338 4.56432e-12 Force max component initial, final = 0.0949498 3.61534e-12 Final line search alpha, max atom move = 1 3.61534e-12 Iterations, force evaluations = 1421 2838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9092 | 8.9092 | 8.9092 | 0.0 | 96.84 Neigh | 0.025766 | 0.025766 | 0.025766 | 0.0 | 0.28 Comm | 0.06667 | 0.06667 | 0.06667 | 0.0 | 0.72 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.02 Other | | 0.1964 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1279036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279036 -13.457707 -13.457707 8.6559744 -3.8082112 4.1732397 25.602895 -13.457707 0 1279100 -13.458035 -13.458035 0.18100514 0.21542685 0.12403849 0.2035501 -13.458035 0 1279200 -13.458046 -13.458046 -0.026610596 -0.049776084 -0.0085955762 -0.021460129 -13.458046 0 1279300 -13.458046 -13.458046 0.0026150746 0.0063777979 -0.0042483556 0.0057157815 -13.458046 0 1279400 -13.458046 -13.458046 0.001705462 0.0038011269 0.0036624923 -0.0023472333 -13.458046 0 1279500 -13.458046 -13.458046 -0.00025786386 -0.00024076254 -0.00024059658 -0.00029223248 -13.458046 0 1279571 -13.458046 -13.458046 3.4534771e-05 -3.7989832e-05 -3.2403999e-05 0.00017399814 -13.458046 0 Loop time of 3.5456 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 = -13.4577074071 -13.4580456125 -13.4580456125 Force two-norm initial, final = 0.0867284 6.23961e-07 Force max component initial, final = 0.083093 5.64687e-07 Final line search alpha, max atom move = 1 5.64687e-07 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4244 | 3.4244 | 3.4244 | 0.0 | 96.58 Neigh | 0.018846 | 0.018846 | 0.018846 | 0.0 | 0.53 Comm | 0.02609 | 0.02609 | 0.02609 | 0.0 | 0.74 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.02 Other | | 0.07557 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1279571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279571 -13.453657 -13.453657 7.0794183 -3.0147608 3.3453926 20.907623 -13.453657 0 1279600 -13.453866 -13.453866 -0.0099079565 -0.20750829 0.030075662 0.14770876 -13.453866 0 1279700 -13.453881 -13.453881 0.18300887 0.2698317 0.37455871 -0.095363815 -13.453881 0 1279800 -13.453882 -13.453882 0.055173736 0.039245425 -0.011350204 0.13762599 -13.453882 0 1279900 -13.453882 -13.453882 -0.017945646 -0.02750843 -0.046677632 0.020349124 -13.453882 0 1280000 -13.453882 -13.453882 -0.0074906448 0.014621973 -0.014660878 -0.022433029 -13.453882 0 1280100 -13.453882 -13.453882 -0.0050226072 -0.0087483658 -0.0022988512 -0.0040206045 -13.453882 0 1280200 -13.453882 -13.453882 0.00055592383 -0.00038209896 0.00084270805 0.0012071624 -13.453882 0 1280277 -13.453882 -13.453882 -1.660194e-08 -3.0035137e-07 1.7069371e-07 7.9851837e-08 -13.453882 0 Loop time of 4.56593 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4536568656 -13.453881789 -13.453881789 Force two-norm initial, final = 0.0707351 8.61248e-08 Force max component initial, final = 0.067875 1.76979e-08 Final line search alpha, max atom move = 0.5 8.84893e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4248 | 4.4248 | 4.4248 | 0.0 | 96.91 Neigh | 0.010323 | 0.010323 | 0.010323 | 0.0 | 0.23 Comm | 0.03293 | 0.03293 | 0.03293 | 0.0 | 0.72 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.02 Other | | 0.09691 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1280277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280277 -13.450656 -13.450656 5.2388679 -2.1979611 2.4434879 15.471077 -13.450656 0 1280300 -13.450765 -13.450765 0.21656239 -0.13002233 0.30867662 0.47103287 -13.450765 0 1280400 -13.45078 -13.45078 0.099460194 0.10191555 0.088255955 0.10820907 -13.45078 0 1280500 -13.450781 -13.450781 0.053521763 0.064305927 0.074590155 0.021669205 -13.450781 0 1280600 -13.450781 -13.450781 0.014577125 0.05896201 0.035318024 -0.05054866 -13.450781 0 1280700 -13.450781 -13.450781 -0.00032286614 -0.00082065323 -0.00079030717 0.00064236198 -13.450781 0 1280800 -13.450781 -13.450781 -0.00038778994 -0.00087378155 -0.00072889698 0.0004393087 -13.450781 0 1280900 -13.450781 -13.450781 -2.7823153e-05 -3.0175491e-05 -3.212508e-05 -2.1168888e-05 -13.450781 0 1280983 -13.450781 -13.450781 -1.4862051e-10 1.4045011e-08 -1.3906366e-08 -5.8450688e-10 -13.450781 0 Loop time of 4.56563 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4506559229 -13.4507810705 -13.4507810705 Force two-norm initial, final = 0.0523202 2.2425e-09 Force max component initial, final = 0.0502383 6.05306e-10 Final line search alpha, max atom move = 0.5 3.02653e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4121 | 4.4121 | 4.4121 | 0.0 | 96.64 Neigh | 0.020089 | 0.020089 | 0.020089 | 0.0 | 0.44 Comm | 0.034117 | 0.034117 | 0.034117 | 0.0 | 0.75 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.02 Other | | 0.09844 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1280983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280983 -13.44873 -13.44873 3.4871745 -1.3758181 1.5376958 10.299646 -13.44873 0 1281000 -13.448774 -13.448774 1.4339958 1.8462725 0.60717489 1.84854 -13.448774 0 1281100 -13.44878 -13.44878 -0.2673026 -0.29825825 -0.50620335 0.0025538004 -13.44878 0 1281200 -13.448782 -13.448782 0.099287481 -0.13986115 0.16827761 0.26944599 -13.448782 0 1281300 -13.448783 -13.448783 -0.086580426 -0.15444884 -0.030970317 -0.07432212 -13.448783 0 1281400 -13.448783 -13.448783 0.0047662374 0.0042229548 0.0041905532 0.0058852042 -13.448783 0 1281500 -13.448783 -13.448783 0.0025667368 0.00027596214 -0.0041543176 0.011578566 -13.448783 0 1281600 -13.448783 -13.448783 0.00087967148 -0.0020031814 0.00031436239 0.0043278334 -13.448783 0 1281700 -13.448783 -13.448783 0.00055224315 -0.0010437984 0.0018851739 0.00081535392 -13.448783 0 1281800 -13.448783 -13.448783 8.6592347e-05 -0.0001400561 0.00018449751 0.00021533563 -13.448783 0 1281900 -13.448783 -13.448783 -0.00012798349 -1.9999923e-05 0.00010741818 -0.00047136874 -13.448783 0 1282000 -13.448783 -13.448783 2.0684375e-06 3.4188078e-06 1.4766945e-06 1.3098101e-06 -13.448783 0 1282040 -13.448783 -13.448783 4.7876583e-09 4.1793818e-08 -1.6243456e-08 -1.1187387e-08 -13.448783 0 Loop time of 6.80406 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4487297247 -13.4487830727 -13.4487830727 Force two-norm initial, final = 0.0347106 6.77785e-09 Force max component initial, final = 0.0334518 1.37439e-09 Final line search alpha, max atom move = 0.5 6.87194e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5992 | 6.5992 | 6.5992 | 0.0 | 96.99 Neigh | 0.0072865 | 0.0072865 | 0.0072865 | 0.0 | 0.11 Comm | 0.049463 | 0.049463 | 0.049463 | 0.0 | 0.73 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.02 Other | | 0.1467 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282040 -13.447888 -13.447888 1.3890072 -0.77489941 0.62082025 4.3211007 -13.447888 0 1282100 -13.447898 -13.447898 -0.41714603 -0.50043921 -0.37736663 -0.37363225 -13.447898 0 1282200 -13.447898 -13.447898 0.0024116697 0.0019414832 0.0048873239 0.00040620195 -13.447898 0 1282300 -13.447898 -13.447898 -0.00036898769 -0.0010826622 -9.8030925e-05 7.3730097e-05 -13.447898 0 1282395 -13.447898 -13.447898 -7.2744104e-09 -2.3743161e-07 1.9729514e-07 1.8313233e-08 -13.447898 0 Loop time of 2.32474 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4478877614 -13.4478979666 -13.4478979666 Force two-norm initial, final = 0.0146718 2.22156e-08 Force max component initial, final = 0.0140361 4.92684e-09 Final line search alpha, max atom move = 0.5 2.46342e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2534 | 2.2534 | 2.2534 | 0.0 | 96.93 Neigh | 0.0039608 | 0.0039608 | 0.0039608 | 0.0 | 0.17 Comm | 0.016901 | 0.016901 | 0.016901 | 0.0 | 0.73 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.02 Other | | 0.05006 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282395 -13.448126 -13.448126 -0.4630334 0.10414362 -0.26849467 -1.2247491 -13.448126 0 1282400 -13.448127 -13.448127 0.19055131 0.050932268 0.8077744 -0.28705273 -13.448127 0 1282500 -13.448127 -13.448127 0.019336159 0.013275862 0.032404361 0.012328254 -13.448127 0 1282600 -13.448127 -13.448127 0.0010840631 -0.00014167472 0.00032795994 0.0030659041 -13.448127 0 1282700 -13.448127 -13.448127 -0.00021852774 -0.0005727863 -0.00039213234 0.00030933543 -13.448127 0 1282743 -13.448127 -13.448127 4.7834475e-05 3.5629683e-05 0.00011084013 -2.9663889e-06 -13.448127 0 Loop time of 2.24345 on 1 procs for 348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4481263507 -13.4481270375 -13.4481270375 Force two-norm initial, final = 0.00414461 4.15051e-07 Force max component initial, final = 0.00397853 3.60053e-07 Final line search alpha, max atom move = 1 3.60053e-07 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1788 | 2.1788 | 2.1788 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0161 | 0.0161 | 0.0161 | 0.0 | 0.72 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.00 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.02 Other | | 0.04813 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282743 -13.449451 -13.449451 -1.9880675 1.1328447 -0.83691536 -6.2601319 -13.449451 0 1282800 -13.449472 -13.449472 -0.042327301 -0.051203708 0.0053255878 -0.081103781 -13.449472 0 1282900 -13.449473 -13.449473 0.011627154 -0.016642575 0.077493645 -0.025969609 -13.449473 0 1283000 -13.449473 -13.449473 -0.017159863 -0.033327712 -0.0015872455 -0.016564632 -13.449473 0 1283100 -13.449473 -13.449473 0.0079231904 0.0027471327 0.077646487 -0.056624048 -13.449473 0 1283200 -13.449473 -13.449473 0.002927536 0.0029359987 0.001205683 0.0046409264 -13.449473 0 1283300 -13.449473 -13.449473 -0.00082352656 -0.001769908 -0.00059496251 -0.0001057092 -13.449473 0 1283400 -13.449473 -13.449473 -4.0584292e-06 5.523288e-06 -3.8793321e-06 -1.3819243e-05 -13.449473 0 1283403 -13.449473 -13.449473 2.2549158e-05 8.2058666e-05 -1.6860986e-05 2.4497935e-06 -13.449473 0 Loop time of 4.2317 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4494507193 -13.449472928 -13.449472928 Force two-norm initial, final = 0.0212341 2.7392e-07 Force max component initial, final = 0.0203354 2.66534e-07 Final line search alpha, max atom move = 1 2.66534e-07 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1047 | 4.1047 | 4.1047 | 0.0 | 97.00 Neigh | 0.0031991 | 0.0031991 | 0.0031991 | 0.0 | 0.08 Comm | 0.030836 | 0.030836 | 0.030836 | 0.0 | 0.73 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.02 Other | | 0.09216 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1283403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283403 -13.451859 -13.451859 -3.9044126 1.6729115 -1.6271115 -11.759038 -13.451859 0 1283500 -13.451934 -13.451934 0.12602426 0.10470634 0.21252893 0.060837514 -13.451934 0 1283600 -13.451934 -13.451934 -0.00510179 -0.0059583254 -0.011606991 0.0022599469 -13.451934 0 1283700 -13.451934 -13.451934 0.0038976669 0.0073818388 0.0046895023 -0.00037834039 -13.451934 0 1283800 -13.451934 -13.451934 0.0031690629 0.0032744614 0.0059728501 0.00025987722 -13.451934 0 1283900 -13.451934 -13.451934 -0.0001831532 -0.00023129306 -0.00012303206 -0.00019513448 -13.451934 0 1284000 -13.451934 -13.451934 2.9785555e-07 8.1396965e-08 3.3554041e-07 4.7662927e-07 -13.451934 0 1284100 -13.451934 -13.451934 -3.1551559e-09 -1.5715563e-09 -3.4620369e-09 -4.4318746e-09 -13.451934 0 1284179 -13.451934 -13.451934 2.2226718e-08 1.5553582e-08 1.0426732e-08 4.069984e-08 -13.451934 0 Loop time of 5.09481 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 = -13.4518587847 -13.451934027 -13.451934027 Force two-norm initial, final = 0.0396253 1.46244e-10 Force max component initial, final = 0.0381949 1.322e-10 Final line search alpha, max atom move = 1 1.322e-10 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9355 | 4.9355 | 4.9355 | 0.0 | 96.87 Neigh | 0.013706 | 0.013706 | 0.013706 | 0.0 | 0.27 Comm | 0.036587 | 0.036587 | 0.036587 | 0.0 | 0.72 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.02 Other | | 0.108 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1284179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284179 -13.455329 -13.455329 -5.4439296 2.3636594 -2.4714974 -16.223951 -13.455329 0 1284200 -13.455465 -13.455465 -0.57745022 -1.067289 -0.12739855 -0.5376631 -13.455465 0 1284300 -13.455481 -13.455481 0.0048339326 0.0099481767 0.0016618068 0.0028918142 -13.455481 0 1284400 -13.455481 -13.455481 -0.0045342142 -0.010228919 -0.010367393 0.0069936693 -13.455481 0 1284500 -13.455481 -13.455481 -0.0041769813 -0.0045346465 -0.0045770431 -0.0034192545 -13.455481 0 1284600 -13.455481 -13.455481 3.0731668e-05 -0.0027337571 0.0029864985 -0.00016054645 -13.455481 0 1284700 -13.455481 -13.455481 -0.00060956096 0.00069455898 -0.001688656 -0.00083458589 -13.455481 0 1284800 -13.455481 -13.455481 0.00018689366 6.3129916e-05 -7.6309887e-05 0.00057386094 -13.455481 0 1284900 -13.455481 -13.455481 2.9199933e-05 -7.1560758e-06 2.4153837e-05 7.0602039e-05 -13.455481 0 1285000 -13.455481 -13.455481 4.8079149e-05 2.8313201e-05 4.0173691e-05 7.5750555e-05 -13.455481 0 1285100 -13.455481 -13.455481 3.5371028e-07 3.3828553e-07 5.3475587e-07 1.8808945e-07 -13.455481 0 1285200 -13.455481 -13.455481 2.7173209e-08 3.4858618e-08 9.1707204e-08 -4.5046195e-08 -13.455481 0 1285300 -13.455481 -13.455481 -9.473773e-09 -1.0109761e-08 -8.4945135e-10 -1.7462107e-08 -13.455481 0 1285400 -13.455481 -13.455481 5.5689928e-09 -1.1250777e-09 -5.3946946e-09 2.3226751e-08 -13.455481 0 1285440 -13.455481 -13.455481 -2.4697719e-11 2.6960099e-12 -7.2129761e-10 6.4450844e-10 -13.455481 0 Loop time of 8.12597 on 1 procs for 1261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4553287866 -13.4554811587 -13.4554811587 Force two-norm initial, final = 0.0548495 3.1949e-12 Force max component initial, final = 0.0526896 2.34207e-12 Final line search alpha, max atom move = 1 2.34207e-12 Iterations, force evaluations = 1261 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8751 | 7.8751 | 7.8751 | 0.0 | 96.91 Neigh | 0.017132 | 0.017132 | 0.017132 | 0.0 | 0.21 Comm | 0.058748 | 0.058748 | 0.058748 | 0.0 | 0.72 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.02 Other | | 0.1733 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1285440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285440 -13.459815 -13.459815 -6.9805017 2.9038284 -3.2675796 -20.577754 -13.459815 0 1285500 -13.460059 -13.460059 0.0066097536 -0.16859082 0.066037972 0.12238211 -13.460059 0 1285600 -13.460065 -13.460065 0.034694893 0.064291644 0.03627757 0.0035154651 -13.460065 0 1285700 -13.460065 -13.460065 0.0021830376 0.0020057005 0.0089058342 -0.004362422 -13.460065 0 1285800 -13.460065 -13.460065 0.0046233547 0.0047574274 0.004860767 0.0042518696 -13.460065 0 1285900 -13.460065 -13.460065 3.9201097e-05 0.00010818743 0.00028676182 -0.00027734596 -13.460065 0 1286000 -13.460065 -13.460065 0.000174399 0.00040330766 0.00067953129 -0.00055964194 -13.460065 0 1286100 -13.460065 -13.460065 0.00011575266 0.00014489585 0.00019661421 5.7479276e-06 -13.460065 0 1286146 -13.460065 -13.460065 -8.4933695e-08 3.2045781e-07 -4.1696872e-07 -1.5829017e-07 -13.460065 0 Loop time of 4.73988 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4598154156 -13.4600654217 -13.4600654217 Force two-norm initial, final = 0.0695877 1.09732e-07 Force max component initial, final = 0.066815 2.20011e-08 Final line search alpha, max atom move = 0.5 1.10005e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5797 | 4.5797 | 4.5797 | 0.0 | 96.62 Neigh | 0.023067 | 0.023067 | 0.023067 | 0.0 | 0.49 Comm | 0.034954 | 0.034954 | 0.034954 | 0.0 | 0.74 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.02 Other | | 0.1012 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 24 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 : 1286146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286146 -13.465214 -13.465214 -8.1411111 3.6074554 -3.9301859 -24.100603 -13.465214 0 1286200 -13.465556 -13.465556 0.31057685 0.55409867 1.0984463 -0.72081447 -13.465556 0 1286300 -13.465565 -13.465565 0.36230321 0.30813255 0.1458091 0.63296799 -13.465565 0 1286400 -13.465565 -13.465565 0.10451744 0.13607456 0.079198508 0.098279247 -13.465565 0 1286500 -13.465565 -13.465565 -0.0072696734 -0.0029473443 -0.00043605667 -0.018425619 -13.465565 0 1286574 -13.465565 -13.465565 -0.0016888059 -0.0010153866 -0.0016042075 -0.0024468235 -13.465565 0 Loop time of 2.80621 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.465214124 -13.465565437 -13.465565437 Force two-norm initial, final = 0.0816522 1.0464e-05 Force max component initial, final = 0.0782322 7.94282e-06 Final line search alpha, max atom move = 1 7.94282e-06 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.704 | 2.704 | 2.704 | 0.0 | 96.36 Neigh | 0.020205 | 0.020205 | 0.020205 | 0.0 | 0.72 Comm | 0.02129 | 0.02129 | 0.02129 | 0.0 | 0.76 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.02 Other | | 0.06009 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286574 -13.471297 -13.471297 -8.9729211 4.1718157 -4.6285132 -26.462066 -13.471297 0 1286600 -13.471682 -13.471682 -4.7854851 -5.7319825 -1.5282744 -7.0961983 -13.471682 0 1286700 -13.471723 -13.471723 0.10119171 -0.36771271 0.12972752 0.54156033 -13.471723 0 1286800 -13.471725 -13.471725 -0.33032733 -0.38501845 -0.60893665 0.0029730967 -13.471725 0 1286900 -13.471727 -13.471727 0.14005305 0.040772035 0.022074807 0.35731231 -13.471727 0 1287000 -13.47173 -13.47173 0.015090299 0.024799234 0.024884624 -0.0044129623 -13.47173 0 1287100 -13.47173 -13.47173 -0.013543925 -0.014074458 -0.012889815 -0.013667501 -13.47173 0 1287200 -13.47173 -13.47173 0.00094683472 0.00031001298 0.00043113895 0.0020993522 -13.47173 0 1287300 -13.47173 -13.47173 0.00039229629 0.00033861081 -6.5812544e-05 0.00090409059 -13.47173 0 1287400 -13.47173 -13.47173 6.5901835e-05 5.689761e-05 8.3640065e-05 5.7167829e-05 -13.47173 0 1287500 -13.47173 -13.47173 9.8533026e-08 4.6269106e-08 2.1129436e-07 3.8035609e-08 -13.47173 0 1287595 -13.47173 -13.47173 -2.0950025e-10 1.6719724e-09 -7.7285604e-10 -1.5276172e-09 -13.47173 0 Loop time of 6.61327 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4712968819 -13.4717295557 -13.4717295557 Force two-norm initial, final = 0.0899198 7.78139e-12 Force max component initial, final = 0.0858707 5.42319e-12 Final line search alpha, max atom move = 1 5.42319e-12 Iterations, force evaluations = 1021 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3872 | 6.3872 | 6.3872 | 0.0 | 96.58 Neigh | 0.032261 | 0.032261 | 0.032261 | 0.0 | 0.49 Comm | 0.050152 | 0.050152 | 0.050152 | 0.0 | 0.76 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.02 Other | | 0.1423 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 36 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 : 1287595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287595 -13.477635 -13.477635 -9.2442658 4.5332261 -5.2387584 -27.027265 -13.477635 0 1287600 -13.477922 -13.477922 6.2765501 16.997958 12.659153 -10.827461 -13.477922 0 1287700 -13.478093 -13.478093 0.18636853 0.55492776 0.14989994 -0.1457221 -13.478093 0 1287800 -13.478094 -13.478094 -0.0039830765 -0.0034610392 0.0024503084 -0.010938499 -13.478094 0 1287900 -13.478094 -13.478094 -0.010594706 -0.010543381 -0.012967581 -0.0082731574 -13.478094 0 1288000 -13.478094 -13.478094 -0.018714098 0.0052727827 -0.0072142493 -0.054200827 -13.478094 0 1288100 -13.478094 -13.478094 -0.0002934496 -2.9491319e-05 7.5041853e-05 -0.00092589934 -13.478094 0 1288200 -13.478094 -13.478094 -4.0605094e-05 -5.2355116e-05 -2.4032982e-05 -4.5427184e-05 -13.478094 0 1288300 -13.478094 -13.478094 -5.3403762e-07 -1.4278682e-07 -7.2101136e-07 -7.3831469e-07 -13.478094 0 1288377 -13.478094 -13.478094 -3.4758155e-06 1.0644602e-06 2.1813339e-06 -1.3673241e-05 -13.478094 0 Loop time of 5.08313 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4776345682 -13.4780937005 -13.4780937005 Force two-norm initial, final = 0.0922555 5.23676e-08 Force max component initial, final = 0.0876749 4.43579e-08 Final line search alpha, max atom move = 0.5 2.2179e-08 Iterations, force evaluations = 782 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9116 | 4.9116 | 4.9116 | 0.0 | 96.63 Neigh | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.43 Comm | 0.03811 | 0.03811 | 0.03811 | 0.0 | 0.75 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.02 Other | | 0.1107 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288377 -13.483515 -13.483515 -8.2799295 4.9759492 -5.4752756 -24.340462 -13.483515 0 1288400 -13.483848 -13.483848 -0.71947327 -0.56722436 -1.0017509 -0.58944459 -13.483848 0 1288500 -13.483892 -13.483892 0.108638 0.44664216 0.074237773 -0.19496592 -13.483892 0 1288600 -13.483892 -13.483892 -0.022206483 -0.020364022 0.0016284412 -0.047883867 -13.483892 0 1288700 -13.483892 -13.483892 0.0061150526 0.070443551 -0.011207998 -0.040890395 -13.483892 0 1288800 -13.483892 -13.483892 0.00060292525 0.0012538425 -0.00062602388 0.0011809571 -13.483892 0 1288900 -13.483892 -13.483892 0.00020814278 0.00029289618 0.00033786211 -6.329969e-06 -13.483892 0 1289000 -13.483892 -13.483892 -0.00016143633 -0.00029938579 4.3211749e-05 -0.00022813494 -13.483892 0 1289033 -13.483892 -13.483892 -5.6168216e-07 -2.0741256e-06 3.30168e-06 -2.9126009e-06 -13.483892 0 Loop time of 4.32817 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 = -13.4835152578 -13.4838920289 -13.4838920289 Force two-norm initial, final = 0.0840972 1.73916e-08 Force max component initial, final = 0.0789317 1.07047e-08 Final line search alpha, max atom move = 1 1.07047e-08 Iterations, force evaluations = 656 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1764 | 4.1764 | 4.1764 | 0.0 | 96.49 Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 0.57 Comm | 0.032636 | 0.032636 | 0.032636 | 0.0 | 0.75 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.02 Other | | 0.09344 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289033 -13.487839 -13.487839 -5.9432962 5.1254837 -5.3566769 -17.598695 -13.487839 0 1289100 -13.488034 -13.488034 0.052187057 0.25305676 0.19576858 -0.29226417 -13.488034 0 1289200 -13.488036 -13.488036 0.065740981 0.21013986 0.20498151 -0.21789843 -13.488036 0 1289300 -13.488036 -13.488036 -0.0075244705 -0.054505422 -0.082024369 0.11395638 -13.488036 0 1289400 -13.488037 -13.488037 -0.029169439 -0.026659862 -0.036035026 -0.02481343 -13.488037 0 1289500 -13.488037 -13.488037 -0.0064842116 -0.0075457556 -0.012048932 0.00014205299 -13.488037 0 1289600 -13.488037 -13.488037 0.0051517003 0.0015995353 0.0062634407 0.007592125 -13.488037 0 1289700 -13.488037 -13.488037 0.0059377184 0.0088411676 0.012393352 -0.0034213641 -13.488037 0 1289800 -13.488037 -13.488037 -0.0017031919 -0.0037353062 -0.0017813707 0.0004071011 -13.488037 0 1289900 -13.488037 -13.488037 -0.00028464936 -0.00059449215 -0.001754704 0.001495248 -13.488037 0 1290000 -13.488037 -13.488037 5.614752e-05 0.00066116461 0.00094219843 -0.0014349205 -13.488037 0 1290091 -13.488037 -13.488037 1.7584986e-07 5.7271215e-07 -4.6026421e-08 8.638555e-10 -13.488037 0 Loop time of 6.60446 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4878391276 -13.4880369275 -13.4880369275 Force two-norm initial, final = 0.0630448 7.25633e-08 Force max component initial, final = 0.0570524 1.46356e-08 Final line search alpha, max atom move = 0.5 7.31782e-09 Iterations, force evaluations = 1058 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3988 | 6.3988 | 6.3988 | 0.0 | 96.89 Neigh | 0.013415 | 0.013415 | 0.013415 | 0.0 | 0.20 Comm | 0.048996 | 0.048996 | 0.048996 | 0.0 | 0.74 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.02 Other | | 0.1419 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1290091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290091 -13.489361 -13.489361 -1.8453235 5.0283309 -4.6609285 -5.903373 -13.489361 0 1290100 -13.489379 -13.489379 0.28519827 0.26402444 0.49682585 0.094744535 -13.489379 0 1290200 -13.489386 -13.489386 -0.026224749 -0.042058205 0.026391246 -0.063007287 -13.489386 0 1290300 -13.489386 -13.489386 -0.018044418 -0.013464344 -0.042370342 0.0017014321 -13.489386 0 1290400 -13.489386 -13.489386 -2.9442509e-06 -0.004040823 -0.0018547743 0.0058867646 -13.489386 0 1290500 -13.489386 -13.489386 -0.00086351323 -0.002443014 0.00033876141 -0.00048628714 -13.489386 0 1290600 -13.489386 -13.489386 -0.0013320804 -0.0034371777 0.00033667125 -0.00089573471 -13.489386 0 1290700 -13.489386 -13.489386 -0.00015629541 -0.001326736 0.00079828931 5.9560443e-05 -13.489386 0 1290800 -13.489386 -13.489386 1.5138211e-05 -0.00046498168 0.00072891646 -0.00021852015 -13.489386 0 1290900 -13.489386 -13.489386 3.6966874e-05 8.4356931e-05 5.989952e-05 -3.3355829e-05 -13.489386 0 1291000 -13.489386 -13.489386 -7.7186391e-06 -3.5323711e-06 1.7545798e-05 -3.7169344e-05 -13.489386 0 1291100 -13.489386 -13.489386 -2.6993598e-06 -1.5620482e-06 -4.4106932e-06 -2.1253379e-06 -13.489386 0 1291148 -13.489386 -13.489386 -1.1182956e-08 -1.3054196e-08 -1.4549578e-08 -5.9450939e-09 -13.489386 0 Loop time of 6.80284 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4893613433 -13.4893856102 -13.4893856102 Force two-norm initial, final = 0.0296122 2.47963e-09 Force max component initial, final = 0.0191339 4.73841e-10 Final line search alpha, max atom move = 0.5 2.36921e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6056 | 6.6056 | 6.6056 | 0.0 | 97.10 Neigh | 0.00195 | 0.00195 | 0.00195 | 0.0 | 0.03 Comm | 0.048246 | 0.048246 | 0.048246 | 0.0 | 0.71 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.02 Other | | 0.1456 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 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 : 1291148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291148 -13.48718 -13.48718 3.4197123 4.3524909 -3.4116781 9.3183241 -13.48718 0 1291200 -13.487229 -13.487229 0.059282995 -0.11054567 0.21530537 0.073089288 -13.487229 0 1291300 -13.487231 -13.487231 -0.0015437121 0.019663642 -0.0067241461 -0.017570633 -13.487231 0 1291400 -13.487231 -13.487231 0.0014733706 0.0033350922 0.0049720963 -0.0038870767 -13.487231 0 1291500 -13.487231 -13.487231 4.160228e-05 -4.7198357e-05 8.700651e-05 8.4998687e-05 -13.487231 0 1291533 -13.487231 -13.487231 -1.0587096e-07 -2.7146324e-08 -7.812419e-07 4.9077534e-07 -13.487231 0 Loop time of 2.45555 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.487179593 -13.4872308266 -13.4872308266 Force two-norm initial, final = 0.0356885 2.71911e-08 Force max component initial, final = 0.0302004 5.34124e-09 Final line search alpha, max atom move = 0.5 2.67062e-09 Iterations, force evaluations = 385 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3813 | 2.3813 | 2.3813 | 0.0 | 96.98 Neigh | 0.0038524 | 0.0038524 | 0.0038524 | 0.0 | 0.16 Comm | 0.017575 | 0.017575 | 0.017575 | 0.0 | 0.72 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.02 Other | | 0.05227 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 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 : 1291533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291533 -13.48142 -13.48142 8.961015 3.2990156 -1.9363124 25.520342 -13.48142 0 1291600 -13.481761 -13.481761 -1.2062344 -0.8918191 -2.0262245 -0.70065963 -13.481761 0 1291700 -13.481771 -13.481771 0.33592867 0.22584544 0.5090821 0.27285845 -13.481771 0 1291800 -13.481772 -13.481772 0.065556686 0.18035714 -0.011284052 0.027596973 -13.481772 0 1291900 -13.481772 -13.481772 -0.14216657 -0.23095046 -0.079882035 -0.11566721 -13.481772 0 1292000 -13.481772 -13.481772 0.00668255 0.025934066 -0.020159553 0.014273137 -13.481772 0 1292100 -13.481772 -13.481772 -0.00035074346 -0.0061799807 0.0055924775 -0.00046472721 -13.481772 0 1292200 -13.481772 -13.481772 -2.7741416e-05 -0.00062052375 0.00029220318 0.00024509632 -13.481772 0 1292239 -13.481772 -13.481772 -1.6515758e-06 -4.4409512e-06 -5.341597e-06 4.8278209e-06 -13.481772 0 Loop time of 4.53475 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4814199553 -13.4817724451 -13.4817724451 Force two-norm initial, final = 0.0853851 5.81467e-07 Force max component initial, final = 0.0827197 1.19775e-07 Final line search alpha, max atom move = 0.5 5.98875e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3742 | 4.3742 | 4.3742 | 0.0 | 96.46 Neigh | 0.029526 | 0.029526 | 0.029526 | 0.0 | 0.65 Comm | 0.033829 | 0.033829 | 0.033829 | 0.0 | 0.75 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.02 Other | | 0.09622 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 1292239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292239 -13.47326 -13.47326 13.02781 1.7818445 -0.45461556 37.756202 -13.47326 0 1292300 -13.473984 -13.473984 2.955914 6.7056977 1.1480411 1.0140032 -13.473984 0 1292400 -13.474001 -13.474001 0.12938254 0.26346624 0.11658088 0.0081004818 -13.474001 0 1292500 -13.474004 -13.474004 0.055207432 -0.0054818712 0.066548337 0.10455583 -13.474004 0 1292600 -13.474004 -13.474004 -0.0029235391 -0.035016137 -0.072591907 0.098837426 -13.474004 0 1292700 -13.474004 -13.474004 0.00078308359 0.00036328758 0.0067653586 -0.0047793954 -13.474004 0 1292800 -13.474004 -13.474004 4.049435e-05 1.4174448e-05 -0.00013362998 0.00024093859 -13.474004 0 1292900 -13.474004 -13.474004 -1.1385263e-06 -9.8036259e-07 -1.2786156e-07 -2.3073546e-06 -13.474004 0 1292955 -13.474004 -13.474004 -3.7742669e-09 -3.8438507e-08 5.977547e-08 -3.2659764e-08 -13.474004 0 Loop time of 4.63815 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4732597188 -13.4740040472 -13.4740040472 Force two-norm initial, final = 0.125172 2.35418e-09 Force max component initial, final = 0.122414 5.92544e-10 Final line search alpha, max atom move = 0.5 2.96272e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.472 | 4.472 | 4.472 | 0.0 | 96.42 Neigh | 0.03067 | 0.03067 | 0.03067 | 0.0 | 0.66 Comm | 0.035178 | 0.035178 | 0.035178 | 0.0 | 0.76 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.02 Other | | 0.09939 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 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 : 1292955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292955 -13.464129 -13.464129 15.282553 0.30243076 0.59686835 44.948361 -13.464129 0 1293000 -13.4651 -13.4651 -1.3909996 0.64980825 -0.88351055 -3.9392966 -13.4651 0 1293100 -13.465138 -13.465138 0.049675354 0.067709713 0.054266685 0.027049662 -13.465138 0 1293200 -13.465138 -13.465138 0.056312291 -0.036365213 0.089581223 0.11572086 -13.465138 0 1293300 -13.465138 -13.465138 0.016127811 0.014973548 0.012543189 0.020866695 -13.465138 0 1293400 -13.465138 -13.465138 -0.0059060244 -0.0064825823 -0.010049139 -0.0011863515 -13.465138 0 1293500 -13.465138 -13.465138 -0.0022673578 -0.0028590186 -0.00281322 -0.0011298348 -13.465138 0 1293600 -13.465138 -13.465138 -0.00050103439 -0.006887885 -0.0019180899 0.0073028717 -13.465138 0 1293700 -13.465138 -13.465138 -0.0030969292 -0.003581218 -0.0028908403 -0.0028187294 -13.465138 0 1293800 -13.465138 -13.465138 -0.00060001041 -0.0011482647 -0.0018852049 0.0012334384 -13.465138 0 1293900 -13.465138 -13.465138 0.00038888579 5.636247e-05 -9.3818141e-06 0.0011196767 -13.465138 0 1293947 -13.465138 -13.465138 -0.00038328341 -0.00073001786 -0.00055582087 0.0001359885 -13.465138 0 Loop time of 6.45372 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4641288046 -13.4651378797 -13.4651378797 Force two-norm initial, final = 0.148836 3.24156e-06 Force max component initial, final = 0.145792 2.3693e-06 Final line search alpha, max atom move = 1 2.3693e-06 Iterations, force evaluations = 992 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2372 | 6.2372 | 6.2372 | 0.0 | 96.65 Neigh | 0.028577 | 0.028577 | 0.028577 | 0.0 | 0.44 Comm | 0.047942 | 0.047942 | 0.047942 | 0.0 | 0.74 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.02 Other | | 0.1386 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 31 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 : 1293947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293947 -13.455098 -13.455098 15.376742 -1.4630882 1.0613652 46.53195 -13.455098 0 1294000 -13.456122 -13.456122 0.13550207 -5.5984278 1.1694185 4.8355156 -13.456122 0 1294100 -13.456159 -13.456159 -0.21884364 0.55365577 0.02377616 -1.2339628 -13.456159 0 1294200 -13.456161 -13.456161 -0.13479425 -0.26346929 -0.16692053 0.026007059 -13.456161 0 1294300 -13.456161 -13.456161 0.013616127 -0.057705409 0.015144251 0.083409538 -13.456161 0 1294400 -13.456162 -13.456162 0.010962425 0.0041184996 0.029320021 -0.00055124512 -13.456162 0 1294500 -13.456162 -13.456162 0.0012698358 0.0016680492 0.0013683478 0.00077311035 -13.456162 0 1294600 -13.456162 -13.456162 0.0003564174 0.00043065303 0.00019707886 0.00044152029 -13.456162 0 1294700 -13.456162 -13.456162 6.8336894e-06 2.7535083e-06 1.81637e-05 -4.1614045e-07 -13.456162 0 1294800 -13.456162 -13.456162 -1.5113573e-07 -1.1588912e-07 9.758209e-08 -4.3510016e-07 -13.456162 0 1294900 -13.456162 -13.456162 -3.8576544e-08 -3.3429469e-08 -2.0071385e-08 -6.2228778e-08 -13.456162 0 1295000 -13.456162 -13.456162 -3.895512e-11 -6.3727393e-11 -5.5405336e-12 -4.7597435e-11 -13.456162 0 1295022 -13.456162 -13.456162 -9.6931752e-11 -1.960543e-10 -7.6169052e-11 -1.8571903e-11 -13.456162 0 Loop time of 6.92749 on 1 procs for 1075 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4550980246 -13.4561617894 -13.4561617894 Force two-norm initial, final = 0.154202 7.85094e-13 Force max component initial, final = 0.151003 6.36626e-13 Final line search alpha, max atom move = 1 6.36626e-13 Iterations, force evaluations = 1075 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6701 | 6.6701 | 6.6701 | 0.0 | 96.29 Neigh | 0.05406 | 0.05406 | 0.05406 | 0.0 | 0.78 Comm | 0.053324 | 0.053324 | 0.053324 | 0.0 | 0.77 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.02 Other | | 0.1485 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 1295022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295022 -13.446755 -13.446755 14.995605 -2.0315956 1.4893962 45.529013 -13.446755 0 1295100 -13.447724 -13.447724 -0.28224752 -0.541733 -0.099569778 -0.20543979 -13.447724 0 1295200 -13.447737 -13.447737 0.06965897 0.0086514533 0.07363082 0.12669464 -13.447737 0 1295300 -13.447737 -13.447737 -0.04998688 -0.072558128 0.067957763 -0.14536028 -13.447737 0 1295400 -13.447737 -13.447737 -0.0047173071 0.023516817 2.013252e-05 -0.037688871 -13.447737 0 1295500 -13.447737 -13.447737 0.00012488601 -0.00015691308 7.2977476e-05 0.00045859363 -13.447737 0 1295600 -13.447737 -13.447737 -5.7573926e-05 7.087221e-06 -9.6392546e-05 -8.3416454e-05 -13.447737 0 1295700 -13.447737 -13.447737 4.4438358e-07 -5.4419081e-06 8.6398365e-07 5.9110752e-06 -13.447737 0 1295728 -13.447737 -13.447737 -2.7296904e-09 -2.1385418e-09 -5.9991767e-09 -5.1352829e-11 -13.447737 0 Loop time of 4.64097 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4467553039 -13.4477371912 -13.4477371912 Force two-norm initial, final = 0.150897 4.91637e-09 Force max component initial, final = 0.147824 8.59562e-10 Final line search alpha, max atom move = 0.5 4.29781e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4711 | 4.4711 | 4.4711 | 0.0 | 96.34 Neigh | 0.033998 | 0.033998 | 0.033998 | 0.0 | 0.73 Comm | 0.035429 | 0.035429 | 0.035429 | 0.0 | 0.76 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.02 Other | | 0.0995 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1295728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295728 -13.450717 -13.450717 -4.7857216 -1.0586227 1.2608744 -14.559416 -13.450717 0 1295800 -13.450837 -13.450837 0.26559504 0.13123967 0.29710609 0.36843937 -13.450837 0 1295900 -13.450839 -13.450839 -0.011413629 0.16826162 -0.023081577 -0.17942093 -13.450839 0 1296000 -13.450839 -13.450839 -0.00072571707 0.013857558 0.049117311 -0.065152021 -13.450839 0 1296100 -13.450839 -13.450839 -0.0012193214 -0.0081227305 0.0010088857 0.0034558806 -13.450839 0 1296200 -13.450839 -13.450839 -0.0010169965 -0.0018236141 -5.8300218e-05 -0.0011690753 -13.450839 0 1296276 -13.450839 -13.450839 0.00018004998 -0.00053620339 0.00045525375 0.00062109959 -13.450839 0 Loop time of 3.63056 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 = -13.4507172935 -13.4508389719 -13.4508389719 Force two-norm initial, final = 0.048502 3.22921e-06 Force max component initial, final = 0.047296 2.01766e-06 Final line search alpha, max atom move = 1 2.01766e-06 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.506 | 3.506 | 3.506 | 0.0 | 96.57 Neigh | 0.018107 | 0.018107 | 0.018107 | 0.0 | 0.50 Comm | 0.027196 | 0.027196 | 0.027196 | 0.0 | 0.75 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.02 Other | | 0.07852 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296276 -13.442554 -13.442554 13.267558 -2.5169732 1.9759656 40.343682 -13.442554 0 1296300 -13.443259 -13.443259 -1.337215 -3.2222101 4.8032995 -5.5927344 -13.443259 0 1296400 -13.443325 -13.443325 -0.2321068 -0.72740858 -0.48869673 0.5197849 -13.443325 0 1296500 -13.443334 -13.443334 -0.050260978 0.57164187 -0.086338405 -0.6360864 -13.443334 0 1296600 -13.443336 -13.443336 0.43569441 0.083060372 0.60150588 0.62251699 -13.443336 0 1296700 -13.44334 -13.44334 0.025388889 -0.089585292 0.1302359 0.035516061 -13.44334 0 1296800 -13.44334 -13.44334 -4.3840387e-07 0.0012260654 -7.0416126e-05 -0.0011569645 -13.44334 0 1296900 -13.44334 -13.44334 0.00053014582 -0.0046151269 0.0024357427 0.0037698216 -13.44334 0 1296987 -13.44334 -13.44334 -1.7794747e-07 -7.354246e-05 8.427068e-05 -1.1262062e-05 -13.44334 0 Loop time of 4.51673 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4425538854 -13.4433396905 -13.4433396905 Force two-norm initial, final = 0.133969 4.23373e-07 Force max component initial, final = 0.131031 2.73812e-07 Final line search alpha, max atom move = 0.5 1.36906e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3528 | 4.3528 | 4.3528 | 0.0 | 96.37 Neigh | 0.032054 | 0.032054 | 0.032054 | 0.0 | 0.71 Comm | 0.034443 | 0.034443 | 0.034443 | 0.0 | 0.76 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.02 Other | | 0.09654 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1296987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296987 -13.436217 -13.436217 11.320697 -2.9471753 1.5947718 35.314494 -13.436217 0 1297000 -13.436706 -13.436706 0.67619453 0.84813483 1.0122944 0.16815432 -13.436706 0 1297100 -13.436822 -13.436822 0.013980659 0.014013405 0.012308365 0.015620207 -13.436822 0 1297200 -13.436824 -13.436824 0.17015978 0.31236896 0.2827426 -0.08463221 -13.436824 0 1297300 -13.436824 -13.436824 0.011313083 -0.041609118 0.030829699 0.044718669 -13.436824 0 1297400 -13.436824 -13.436824 -0.0036875224 0.0085527612 -0.012918298 -0.00669703 -13.436824 0 1297500 -13.436824 -13.436824 -0.0042541552 -0.02435836 0.0062915101 0.0053043844 -13.436824 0 1297600 -13.436824 -13.436824 0.0002277956 0.0003705031 0.00034062367 -2.7739978e-05 -13.436824 0 1297700 -13.436824 -13.436824 -8.0442863e-08 2.9710052e-05 -2.9781336e-05 -1.7004455e-07 -13.436824 0 1297715 -13.436824 -13.436824 1.2469068e-07 2.3289503e-07 1.519508e-07 -1.0773794e-08 -13.436824 0 Loop time of 4.74628 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4362174446 -13.4368239816 -13.4368239816 Force two-norm initial, final = 0.117439 1.68172e-08 Force max component initial, final = 0.11475 3.72881e-09 Final line search alpha, max atom move = 0.5 1.86441e-09 Iterations, force evaluations = 728 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5708 | 4.5708 | 4.5708 | 0.0 | 96.30 Neigh | 0.035972 | 0.035972 | 0.035972 | 0.0 | 0.76 Comm | 0.036339 | 0.036339 | 0.036339 | 0.0 | 0.77 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.02 Other | | 0.1022 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1297715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297715 -13.430937 -13.430937 9.4850219 -2.6474485 1.2837726 29.818742 -13.430937 0 1297800 -13.431363 -13.431363 0.13628425 0.35107382 -0.19465578 0.25243472 -13.431363 0 1297900 -13.431371 -13.431371 -0.041080014 -0.046501124 -0.063538618 -0.013200298 -13.431371 0 1298000 -13.431371 -13.431371 -0.024579903 -0.041046634 -0.034152925 0.00145985 -13.431371 0 1298100 -13.431371 -13.431371 0.00039858787 0.00043165623 0.00038775741 0.00037634997 -13.431371 0 1298200 -13.431371 -13.431371 5.9827478e-05 0.00020831048 0.00051875009 -0.00054757813 -13.431371 0 1298283 -13.431371 -13.431371 -1.1801615e-06 -1.7303598e-06 -2.6638115e-06 8.5368668e-07 -13.431371 0 Loop time of 3.7516 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 = -13.430937366 -13.4313714544 -13.4313714544 Force two-norm initial, final = 0.0991968 1.53349e-08 Force max component initial, final = 0.096933 8.66215e-09 Final line search alpha, max atom move = 1 8.66215e-09 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6251 | 3.6251 | 3.6251 | 0.0 | 96.63 Neigh | 0.018438 | 0.018438 | 0.018438 | 0.0 | 0.49 Comm | 0.027548 | 0.027548 | 0.027548 | 0.0 | 0.73 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.02 Other | | 0.07979 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48079 ave 48079 max 48079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48079 Ave neighs/atom = 414.474 Neighbor list builds = 19 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 : 1298283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298283 -13.426708 -13.426708 7.5793531 -2.2890585 1.1007517 23.926366 -13.426708 0 1298300 -13.426957 -13.426957 2.7070701 7.3465682 0.99086542 -0.21622341 -13.426957 0 1298400 -13.426991 -13.426991 -0.58763991 -0.69868185 -0.41510236 -0.64913553 -13.426991 0 1298500 -13.426992 -13.426992 -0.023647746 -0.049560116 -0.016674668 -0.004708453 -13.426992 0 1298600 -13.426992 -13.426992 -0.033412744 -0.034672025 -0.10612215 0.04055594 -13.426992 0 1298700 -13.426992 -13.426992 0.017517656 0.023118728 0.017777407 0.011656833 -13.426992 0 1298800 -13.426992 -13.426992 -0.00082077855 -0.0020448011 -0.00090428887 0.00048675432 -13.426992 0 1298900 -13.426992 -13.426992 -7.0361888e-05 7.0706727e-05 -9.6064857e-06 -0.0002721859 -13.426992 0 1298989 -13.426992 -13.426992 -1.8106496e-07 -2.5543122e-07 -1.4282947e-07 -1.4493418e-07 -13.426992 0 Loop time of 4.57325 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4267075855 -13.4269917719 -13.4269917719 Force two-norm initial, final = 0.0796687 2.45597e-08 Force max component initial, final = 0.0778064 5.13273e-09 Final line search alpha, max atom move = 0.5 2.56637e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4242 | 4.4242 | 4.4242 | 0.0 | 96.74 Neigh | 0.017238 | 0.017238 | 0.017238 | 0.0 | 0.38 Comm | 0.033462 | 0.033462 | 0.033462 | 0.0 | 0.73 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.02 Other | | 0.09744 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 1298989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298989 -13.423503 -13.423503 5.7743216 -1.7838104 0.83806206 18.268713 -13.423503 0 1299000 -13.423635 -13.423635 0.89760662 1.6527658 0.1430638 0.89699031 -13.423635 0 1299100 -13.423669 -13.423669 -0.039460277 -0.040328118 -0.031538956 -0.046513757 -13.423669 0 1299200 -13.423669 -13.423669 0.0042990422 0.0045578926 0.0050211672 0.0033180667 -13.423669 0 1299300 -13.423669 -13.423669 6.8907572e-05 0.0020610942 0.0011141928 -0.0029685642 -13.423669 0 1299373 -13.423669 -13.423669 -1.2561137e-05 -4.5936936e-05 -3.4651695e-05 4.2905221e-05 -13.423669 0 Loop time of 2.41492 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4235026761 -13.42366909 -13.42366909 Force two-norm initial, final = 0.0608312 5.27515e-07 Force max component initial, final = 0.0594258 1.49465e-07 Final line search alpha, max atom move = 0.5 7.47324e-08 Iterations, force evaluations = 384 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3317 | 2.3317 | 2.3317 | 0.0 | 96.55 Neigh | 0.012294 | 0.012294 | 0.012294 | 0.0 | 0.51 Comm | 0.018231 | 0.018231 | 0.018231 | 0.0 | 0.75 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.02 Other | | 0.05221 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 1299373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299373 -13.421294 -13.421294 3.9914017 -1.3128703 0.62080347 12.666272 -13.421294 0 1299400 -13.421368 -13.421368 -0.22851651 -0.10492829 -0.21536079 -0.36526044 -13.421368 0 1299500 -13.421374 -13.421374 -0.059129834 -0.10494632 -0.11816138 0.045718198 -13.421374 0 1299600 -13.421374 -13.421374 -0.12104519 -0.04125398 -0.21186291 -0.11001867 -13.421374 0 1299700 -13.421375 -13.421375 -0.052276899 0.017493029 -0.046321648 -0.12800208 -13.421375 0 1299800 -13.421375 -13.421375 -0.0029700868 -0.011521177 0.0093196771 -0.0067087609 -13.421375 0 1299900 -13.421375 -13.421375 -0.0036865003 0.010191996 -0.0062859729 -0.014965524 -13.421375 0 1300000 -13.421375 -13.421375 -0.0012369115 0.0049868979 0.0064820168 -0.015179649 -13.421375 0 1300100 -13.421375 -13.421375 -0.0066571222 0.003085859 -0.017664642 -0.0053925836 -13.421375 0 1300200 -13.421375 -13.421375 -0.00013707829 -0.00011901409 -5.1937294e-05 -0.00024028349 -13.421375 0 1300300 -13.421375 -13.421375 -4.9649986e-05 -3.5306523e-05 -0.00013163863 1.7995197e-05 -13.421375 0 1300400 -13.421375 -13.421375 -2.5712621e-05 2.9070054e-06 -1.6612063e-05 -6.3432806e-05 -13.421375 0 1300430 -13.421375 -13.421375 1.4440339e-09 3.912967e-07 -3.0295633e-07 -8.4008272e-08 -13.421375 0 Loop time of 6.77031 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4212944626 -13.4213750153 -13.4213750153 Force two-norm initial, final = 0.0421966 1.48096e-08 Force max component initial, final = 0.0412113 2.76975e-09 Final line search alpha, max atom move = 0.5 1.38487e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5634 | 6.5634 | 6.5634 | 0.0 | 96.94 Neigh | 0.0096943 | 0.0096943 | 0.0096943 | 0.0 | 0.14 Comm | 0.049471 | 0.049471 | 0.049471 | 0.0 | 0.73 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.02 Other | | 0.1464 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 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 : 1300430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300430 -13.420072 -13.420072 2.15797 -0.78586107 0.28052023 6.979251 -13.420072 0 1300500 -13.420097 -13.420097 0.13883615 0.29804792 0.0082320523 0.11022848 -13.420097 0 1300600 -13.420097 -13.420097 0.011337607 -0.073182342 0.075378139 0.031817023 -13.420097 0 1300700 -13.420097 -13.420097 -0.0023668792 0.00033533894 -0.0060587813 -0.0013771951 -13.420097 0 1300800 -13.420097 -13.420097 0.00091346816 -0.0019269299 0.0026418392 0.0020254952 -13.420097 0 1300900 -13.420097 -13.420097 0.00019360464 9.2950689e-05 0.00032351489 0.00016434833 -13.420097 0 1301000 -13.420097 -13.420097 7.4732035e-05 0.0002519474 -9.1652181e-05 6.3900884e-05 -13.420097 0 1301100 -13.420097 -13.420097 4.8685008e-07 4.1210874e-07 5.1051916e-07 5.3792233e-07 -13.420097 0 1301146 -13.420097 -13.420097 2.0770956e-08 2.9751429e-08 4.6602374e-08 -1.4040935e-08 -13.420097 0 Loop time of 4.5457 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4200718772 -13.4200969555 -13.4200969555 Force two-norm initial, final = 0.0232713 9.39413e-10 Force max component initial, final = 0.0227116 2.30299e-10 Final line search alpha, max atom move = 0.5 1.15149e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4073 | 4.4073 | 4.4073 | 0.0 | 96.96 Neigh | 0.0062191 | 0.0062191 | 0.0062191 | 0.0 | 0.14 Comm | 0.033289 | 0.033289 | 0.033289 | 0.0 | 0.73 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.02 Other | | 0.09792 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1301146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301146 -13.419808 -13.419808 0.6345137 0.072704052 0.1504999 1.6803371 -13.419808 0 1301200 -13.419809 -13.419809 0.065221718 -0.065700392 0.22067948 0.040686063 -13.419809 0 1301300 -13.419809 -13.419809 0.0010891141 -0.0014046009 0.0029915857 0.0016803576 -13.419809 0 1301400 -13.419809 -13.419809 6.6538316e-05 3.6856108e-06 8.1952251e-05 0.00011397709 -13.419809 0 1301500 -13.419809 -13.419809 9.2407973e-09 -1.2854294e-06 -1.584823e-06 2.8979748e-06 -13.419809 0 1301506 -13.419809 -13.419809 9.9398677e-09 1.3154919e-06 -1.2468289e-06 -3.8843435e-08 -13.419809 0 Loop time of 2.33125 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4198079174 -13.4198093235 -13.4198093235 Force two-norm initial, final = 0.00558365 1.26402e-08 Force max component initial, final = 0.00546858 4.28131e-09 Final line search alpha, max atom move = 0.5 2.14065e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2613 | 2.2613 | 2.2613 | 0.0 | 97.00 Neigh | 0.002305 | 0.002305 | 0.002305 | 0.0 | 0.10 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 0.73 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.02 Other | | 0.05019 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1301506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301506 -13.420502 -13.420502 -1.2971922 0.15675141 -0.2053057 -3.8430223 -13.420502 0 1301600 -13.420509 -13.420509 0.00189856 0.0056653971 0.0029676808 -0.0029373979 -13.420509 0 1301700 -13.420509 -13.420509 0.015715709 0.0046654084 0.028726471 0.013755247 -13.420509 0 1301800 -13.420509 -13.420509 0.00036126622 0.00021073296 -0.00010982501 0.0009828907 -13.420509 0 1301900 -13.420509 -13.420509 -9.5904649e-05 -5.5709245e-05 -0.00014071859 -9.128611e-05 -13.420509 0 1301908 -13.420509 -13.420509 9.0614681e-05 8.5022673e-05 0.00012054268 6.6278686e-05 -13.420509 0 Loop time of 2.5785 on 1 procs for 402 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4205015482 -13.4205089985 -13.4205089985 Force two-norm initial, final = 0.0127379 8.1299e-07 Force max component initial, final = 0.0125073 3.92291e-07 Final line search alpha, max atom move = 0.5 1.96145e-07 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5014 | 2.5014 | 2.5014 | 0.0 | 97.01 Neigh | 0.001946 | 0.001946 | 0.001946 | 0.0 | 0.08 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 0.73 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.02 Other | | 0.05583 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 1301908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301908 -13.422167 -13.422167 -2.7064873 1.031031 -0.35679551 -8.7936975 -13.422167 0 1302000 -13.422207 -13.422207 -0.29732062 -0.066881719 -0.42949425 -0.39558591 -13.422207 0 1302100 -13.422209 -13.422209 0.20848376 0.25284168 0.032981748 0.33962784 -13.422209 0 1302200 -13.422209 -13.422209 0.020416798 -0.054217766 -0.011767246 0.12723541 -13.422209 0 1302300 -13.422209 -13.422209 -0.0042190648 -0.023840074 0.017949391 -0.0067665112 -13.422209 0 1302400 -13.422209 -13.422209 0.0031733136 -0.019933413 0.01967926 0.0097740936 -13.422209 0 1302500 -13.422209 -13.422209 -0.0014194421 -0.00064807694 -0.0026742495 -0.00093599977 -13.422209 0 1302600 -13.422209 -13.422209 -1.4416933e-06 -1.0102233e-05 1.1244712e-05 -5.4675582e-06 -13.422209 0 1302614 -13.422209 -13.422209 -1.449082e-08 7.2047926e-08 -1.8172882e-08 -9.7347502e-08 -13.422209 0 Loop time of 4.58871 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4221674785 -13.4222093885 -13.4222093885 Force two-norm initial, final = 0.0293349 1.31862e-08 Force max component initial, final = 0.0286179 2.90933e-09 Final line search alpha, max atom move = 0.5 1.45466e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4478 | 4.4478 | 4.4478 | 0.0 | 96.93 Neigh | 0.0071962 | 0.0071962 | 0.0071962 | 0.0 | 0.16 Comm | 0.033791 | 0.033791 | 0.033791 | 0.0 | 0.74 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.02 Other | | 0.09903 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 1302614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302614 -13.424813 -13.424813 -4.3609951 1.3425631 -0.62479185 -13.800757 -13.424813 0 1302700 -13.424918 -13.424918 -0.35754204 -0.69405309 0.087973278 -0.46654632 -13.424918 0 1302800 -13.424919 -13.424919 -0.0043101099 -0.040256006 0.055641726 -0.02831605 -13.424919 0 1302900 -13.424919 -13.424919 0.000269793 -0.0028799528 0.0019735045 0.0017158274 -13.424919 0 1303000 -13.424919 -13.424919 -6.1687694e-05 -0.00055684275 -7.0807291e-05 0.00044258696 -13.424919 0 1303100 -13.424919 -13.424919 -4.7419904e-05 0.0004977119 -0.00038420338 -0.00025576823 -13.424919 0 1303200 -13.424919 -13.424919 -5.4872588e-05 -8.1331684e-06 -0.00017043703 1.3952439e-05 -13.424919 0 1303300 -13.424919 -13.424919 -8.4049679e-07 -1.1583598e-07 -3.526152e-06 1.1204976e-06 -13.424919 0 1303320 -13.424919 -13.424919 -9.4138949e-10 3.5159395e-10 -3.9220807e-09 7.4631832e-10 -13.424919 0 Loop time of 4.63083 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4248134337 -13.4249188096 -13.4249188096 Force two-norm initial, final = 0.0459529 2.21338e-09 Force max component initial, final = 0.0449074 4.25093e-10 Final line search alpha, max atom move = 0.5 2.12547e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4904 | 4.4904 | 4.4904 | 0.0 | 96.97 Neigh | 0.0075881 | 0.0075881 | 0.0075881 | 0.0 | 0.16 Comm | 0.033253 | 0.033253 | 0.033253 | 0.0 | 0.72 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.02 Other | | 0.09873 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303320 -13.428466 -13.428466 -5.9200963 1.7382304 -0.84326493 -18.655254 -13.428466 0 1303400 -13.428658 -13.428658 0.18829748 0.62824448 0.34230122 -0.40565327 -13.428658 0 1303500 -13.428662 -13.428662 0.055366635 0.10437418 -0.051275398 0.11300113 -13.428662 0 1303600 -13.428662 -13.428662 0.018096684 0.012637107 0.024726119 0.016926825 -13.428662 0 1303700 -13.428662 -13.428662 -0.00103951 -0.0016218403 -0.0047181151 0.0032214253 -13.428662 0 1303800 -13.428662 -13.428662 0.0028835345 0.0042964525 0.0033084539 0.0010456972 -13.428662 0 1303900 -13.428662 -13.428662 -0.0020753971 -0.0051601526 0.00035656143 -0.0014226002 -13.428662 0 1304000 -13.428662 -13.428662 -2.60223e-05 -0.00068325155 -0.00085307173 0.0014582564 -13.428662 0 1304100 -13.428662 -13.428662 0.00049455155 8.057719e-05 0.0011312477 0.00027182975 -13.428662 0 1304200 -13.428662 -13.428662 -9.982204e-05 7.3413142e-05 -9.3470013e-05 -0.00027940925 -13.428662 0 1304300 -13.428662 -13.428662 -2.9181785e-05 -8.9434986e-05 1.8600054e-06 2.9626543e-08 -13.428662 0 1304400 -13.428662 -13.428662 9.3432843e-06 -9.3228536e-07 2.7153623e-05 1.808515e-06 -13.428662 0 1304500 -13.428662 -13.428662 -2.1328346e-06 -7.9756804e-06 -1.909265e-06 3.4864416e-06 -13.428662 0 1304513 -13.428662 -13.428662 4.9785156e-07 8.7866333e-07 6.1924016e-06 -5.5775103e-06 -13.428662 0 Loop time of 7.77319 on 1 procs for 1193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4284658159 -13.4286624541 -13.4286624541 Force two-norm initial, final = 0.0620925 2.74331e-08 Force max component initial, final = 0.0606922 2.01414e-08 Final line search alpha, max atom move = 1 2.01414e-08 Iterations, force evaluations = 1193 2379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5307 | 7.5307 | 7.5307 | 0.0 | 96.88 Neigh | 0.018708 | 0.018708 | 0.018708 | 0.0 | 0.24 Comm | 0.056102 | 0.056102 | 0.056102 | 0.0 | 0.72 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.02 Other | | 0.1661 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 19 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 : 1304513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304513 -13.433154 -13.433154 -7.483187 1.9487287 -1.0636726 -23.334617 -13.433154 0 1304600 -13.433464 -13.433464 -0.092156136 -0.18240218 -0.042874885 -0.051191344 -13.433464 0 1304700 -13.433465 -13.433465 -0.093262237 -0.062631883 -0.17182061 -0.045334216 -13.433465 0 1304800 -13.433466 -13.433466 -0.06365232 -0.13119193 -0.043801497 -0.015963534 -13.433466 0 1304900 -13.433468 -13.433468 0.11793059 0.18675735 -0.016756348 0.18379077 -13.433468 0 1305000 -13.433469 -13.433469 -0.00094297024 -0.001919225 -0.0025012144 0.0015915287 -13.433469 0 1305100 -13.433469 -13.433469 -2.8389899e-05 -0.00016349333 9.9328631e-05 -2.1004996e-05 -13.433469 0 1305200 -13.433469 -13.433469 -2.4956324e-06 1.2549614e-06 1.2799241e-06 -1.0021783e-05 -13.433469 0 1305223 -13.433469 -13.433469 4.1365221e-08 1.1455919e-07 2.4746621e-09 7.0618129e-09 -13.433469 0 Loop time of 4.59052 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.433154268 -13.4334686575 -13.4334686575 Force two-norm initial, final = 0.0776029 1.73594e-08 Force max component initial, final = 0.0758963 3.48567e-09 Final line search alpha, max atom move = 0.5 1.74283e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4363 | 4.4363 | 4.4363 | 0.0 | 96.64 Neigh | 0.02033 | 0.02033 | 0.02033 | 0.0 | 0.44 Comm | 0.034191 | 0.034191 | 0.034191 | 0.0 | 0.74 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.02 Other | | 0.09877 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1305223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305223 -13.438892 -13.438892 -8.776418 2.3460831 -1.1629525 -27.512384 -13.438892 0 1305300 -13.439337 -13.439337 0.81929306 1.1178861 1.0552609 0.2847321 -13.439337 0 1305400 -13.439342 -13.439342 -0.085871199 -0.32854351 0.18679297 -0.11586305 -13.439342 0 1305500 -13.439343 -13.439343 0.015488983 0.2058487 -0.040048816 -0.11933293 -13.439343 0 1305600 -13.439344 -13.439344 -0.025698596 -0.054441786 -0.0214627 -0.0011913013 -13.439344 0 1305700 -13.439344 -13.439344 0.010717338 0.041313694 -0.0010004692 -0.0081612097 -13.439344 0 1305800 -13.439344 -13.439344 -0.0054527349 -0.045160121 -0.0052648964 0.034066812 -13.439344 0 1305900 -13.439344 -13.439344 -0.017171385 -0.030102209 0.013723949 -0.035135894 -13.439344 0 1306000 -13.439344 -13.439344 -0.0041967313 -0.004608921 -0.0061563248 -0.001824948 -13.439344 0 1306100 -13.439344 -13.439344 -0.00035095299 -0.00037369519 -0.00060051793 -7.8645834e-05 -13.439344 0 1306200 -13.439344 -13.439344 9.1859232e-06 -7.5113601e-05 1.3782824e-05 8.8888547e-05 -13.439344 0 1306225 -13.439344 -13.439344 -1.6349953e-05 -2.288147e-05 3.3483588e-05 -5.9651977e-05 -13.439344 0 Loop time of 6.53879 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4388917174 -13.4393443953 -13.4393443953 Force two-norm initial, final = 0.091516 2.36541e-07 Force max component initial, final = 0.0894555 1.93958e-07 Final line search alpha, max atom move = 1 1.93958e-07 Iterations, force evaluations = 1002 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3208 | 6.3208 | 6.3208 | 0.0 | 96.67 Neigh | 0.026546 | 0.026546 | 0.026546 | 0.0 | 0.41 Comm | 0.048782 | 0.048782 | 0.048782 | 0.0 | 0.75 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.02 Other | | 0.1414 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306225 -13.44566 -13.44566 -10.272043 2.2316716 -1.5015211 -31.546278 -13.44566 0 1306300 -13.446254 -13.446254 -2.1311739 -2.8966097 -2.8727384 -0.62417359 -13.446254 0 1306400 -13.446264 -13.446264 -0.00015632321 -0.021441357 9.7691006e-05 0.020874696 -13.446264 0 1306500 -13.446264 -13.446264 0.033219752 0.029687468 0.03184422 0.038127568 -13.446264 0 1306600 -13.446264 -13.446264 0.018392221 -0.00077823021 -0.04923982 0.10519471 -13.446264 0 1306700 -13.446264 -13.446264 -0.0015662501 -0.00066521812 -0.0015565291 -0.0024770029 -13.446264 0 1306800 -13.446264 -13.446264 0.0001741953 0.00016000822 0.00023603831 0.00012653936 -13.446264 0 1306900 -13.446264 -13.446264 -1.3415042e-06 -4.0114043e-05 1.0672816e-06 3.5022249e-05 -13.446264 0 1306931 -13.446264 -13.446264 -1.4928068e-09 -2.2214434e-08 9.4183041e-09 8.3177093e-09 -13.446264 0 Loop time of 4.65115 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4456602277 -13.4462641458 -13.4462641458 Force two-norm initial, final = 0.104827 2.26174e-09 Force max component initial, final = 0.102532 5.25263e-10 Final line search alpha, max atom move = 0.5 2.62632e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4799 | 4.4799 | 4.4799 | 0.0 | 96.32 Neigh | 0.035397 | 0.035397 | 0.035397 | 0.0 | 0.76 Comm | 0.035431 | 0.035431 | 0.035431 | 0.0 | 0.76 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.02 Other | | 0.09951 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 38 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 : 1306931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306931 -13.45336 -13.45336 -11.402428 2.0247391 -1.5236522 -34.708371 -13.45336 0 1307000 -13.454095 -13.454095 0.19375612 -0.2889057 0.84885755 0.021316517 -13.454095 0 1307100 -13.454106 -13.454106 -0.020043849 -0.21885201 0.05073347 0.107987 -13.454106 0 1307200 -13.454106 -13.454106 -0.032248932 -0.049766329 -0.15292769 0.10594722 -13.454106 0 1307300 -13.454107 -13.454107 0.03450198 0.022849125 0.071084328 0.009572486 -13.454107 0 1307400 -13.454107 -13.454107 0.0045858889 0.0058913561 0.0039969132 0.0038693975 -13.454107 0 1307500 -13.454107 -13.454107 -0.01482158 -0.017346867 -0.02311963 -0.0039982435 -13.454107 0 1307600 -13.454107 -13.454107 0.00067090588 0.00065846509 0.00068277792 0.00067147463 -13.454107 0 1307620 -13.454107 -13.454107 -0.0010148136 -0.00081519876 -0.00086594632 -0.0013632957 -13.454107 0 Loop time of 4.61899 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4533601872 -13.4541070406 -13.4541070406 Force two-norm initial, final = 0.115218 6.04625e-06 Force max component initial, final = 0.11276 4.4292e-06 Final line search alpha, max atom move = 1 4.4292e-06 Iterations, force evaluations = 689 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4426 | 4.4426 | 4.4426 | 0.0 | 96.18 Neigh | 0.041082 | 0.041082 | 0.041082 | 0.0 | 0.89 Comm | 0.035434 | 0.035434 | 0.035434 | 0.0 | 0.77 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.02 Other | | 0.09898 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 45 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 : 1307620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307620 -13.461744 -13.461744 -12.225943 1.5490461 -1.384973 -36.841902 -13.461744 0 1307700 -13.462574 -13.462574 -0.54076472 -0.048948433 -0.7352515 -0.83809421 -13.462574 0 1307800 -13.462587 -13.462587 -0.14923163 -0.17812473 -0.14807659 -0.12149356 -13.462587 0 1307900 -13.462588 -13.462588 -0.020081907 0.09999879 -0.060395799 -0.099848713 -13.462588 0 1308000 -13.462588 -13.462588 -0.028754077 -0.051881767 0.034969664 -0.069350127 -13.462588 0 1308100 -13.462588 -13.462588 -0.023163648 0.0038510164 -0.035038262 -0.038303699 -13.462588 0 1308200 -13.462588 -13.462588 -0.012957855 -0.023701333 -0.0094462943 -0.0057259382 -13.462588 0 1308300 -13.462588 -13.462588 -0.0048053769 0.00058960283 -0.0054223253 -0.0095834083 -13.462588 0 1308400 -13.462588 -13.462588 0.0019542467 0.0024066565 0.0021740898 0.0012819938 -13.462588 0 1308500 -13.462588 -13.462588 0.00017734804 0.000379476 -7.6308814e-05 0.00022887692 -13.462588 0 1308600 -13.462588 -13.462588 -3.1892724e-07 1.7392227e-06 -7.03799e-06 4.3419855e-06 -13.462588 0 1308677 -13.462588 -13.462588 1.6053563e-10 1.3703538e-09 1.0569681e-08 -1.1458428e-08 -13.462588 0 Loop time of 6.92653 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.461744296 -13.4625880801 -13.4625880801 Force two-norm initial, final = 0.12213 1.0752e-09 Force max component initial, final = 0.119634 2.10387e-10 Final line search alpha, max atom move = 0.5 1.05193e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6875 | 6.6875 | 6.6875 | 0.0 | 96.55 Neigh | 0.036681 | 0.036681 | 0.036681 | 0.0 | 0.53 Comm | 0.05201 | 0.05201 | 0.05201 | 0.0 | 0.75 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.02 Other | | 0.149 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1308677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308677 -13.470317 -13.470317 -12.047953 0.99304995 -1.1252502 -36.01166 -13.470317 0 1308700 -13.471028 -13.471028 0.51041254 1.5176863 0.55417869 -0.54062736 -13.471028 0 1308800 -13.471145 -13.471145 -0.0097917216 -0.05971948 0.16974629 -0.13940197 -13.471145 0 1308900 -13.471148 -13.471148 0.1491406 0.26955296 -0.021559382 0.19942824 -13.471148 0 1309000 -13.471149 -13.471149 -0.088423616 -0.0364108 -0.086707594 -0.14215246 -13.471149 0 1309100 -13.471149 -13.471149 -0.037035717 -0.012881886 -0.02754217 -0.070683094 -13.471149 0 1309200 -13.471149 -13.471149 -0.00167219 -0.0043126896 0.01492769 -0.015631571 -13.471149 0 1309300 -13.471149 -13.471149 0.0038450679 0.010006605 0.0045055881 -0.0029769898 -13.471149 0 1309400 -13.471149 -13.471149 0.00022560279 -0.001612889 0.0038201419 -0.0015304446 -13.471149 0 1309500 -13.471149 -13.471149 3.4562175e-05 -0.00029830635 0.00032289622 7.9096655e-05 -13.471149 0 1309600 -13.471149 -13.471149 -5.5917833e-05 -0.00010256161 -4.209306e-05 -2.3098827e-05 -13.471149 0 1309700 -13.471149 -13.471149 4.2999191e-06 5.076667e-08 -1.6995815e-05 2.9844806e-05 -13.471149 0 1309734 -13.471149 -13.471149 -6.6416702e-10 -2.6717359e-08 -1.625603e-08 4.0980888e-08 -13.471149 0 Loop time of 6.78878 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.470317378 -13.4711486328 -13.4711486328 Force two-norm initial, final = 0.11934 1.15304e-09 Force max component initial, final = 0.11688 2.60205e-10 Final line search alpha, max atom move = 0.5 1.30103e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5361 | 6.5361 | 6.5361 | 0.0 | 96.28 Neigh | 0.053944 | 0.053944 | 0.053944 | 0.0 | 0.79 Comm | 0.052306 | 0.052306 | 0.052306 | 0.0 | 0.77 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.02 Other | | 0.1451 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 1309734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309734 -13.478229 -13.478229 -10.98394 -0.10384225 -0.51994182 -32.328037 -13.478229 0 1309800 -13.478873 -13.478873 -1.3770207 -1.2322079 -2.4328369 -0.46601739 -13.478873 0 1309900 -13.478892 -13.478892 0.14662168 0.61076363 0.27888718 -0.44978577 -13.478892 0 1310000 -13.478895 -13.478895 -0.13491735 -0.049980232 -0.17610729 -0.17866453 -13.478895 0 1310100 -13.478899 -13.478899 0.0014289894 0.00083509235 0.017688439 -0.014236563 -13.478899 0 1310200 -13.478899 -13.478899 0.036587855 0.05135056 0.04158849 0.016824516 -13.478899 0 1310300 -13.478899 -13.478899 -0.016680912 -0.025381605 -0.025957402 0.0012962697 -13.478899 0 1310400 -13.478899 -13.478899 0.00038511696 0.00068071379 0.0013597285 -0.00088509138 -13.478899 0 1310500 -13.478899 -13.478899 -7.2530494e-05 0.00071718486 -0.0004205601 -0.00051421624 -13.478899 0 1310506 -13.478899 -13.478899 0.00033114922 9.6545479e-05 0.00054002156 0.00035688064 -13.478899 0 Loop time of 4.97739 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4782289758 -13.4788989714 -13.4788989714 Force two-norm initial, final = 0.107049 2.13653e-06 Force max component initial, final = 0.104874 1.75121e-06 Final line search alpha, max atom move = 1 1.75121e-06 Iterations, force evaluations = 772 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8046 | 4.8046 | 4.8046 | 0.0 | 96.53 Neigh | 0.029141 | 0.029141 | 0.029141 | 0.0 | 0.59 Comm | 0.037301 | 0.037301 | 0.037301 | 0.0 | 0.75 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.02 Other | | 0.1053 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 32 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 : 1310506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310506 -13.484296 -13.484296 -8.2812901 -1.4011768 0.56767025 -24.010364 -13.484296 0 1310600 -13.484662 -13.484662 -0.020945728 -0.10673271 -0.031885125 0.075780648 -13.484662 0 1310700 -13.484664 -13.484664 0.0088570869 -0.070052393 0.1799159 -0.08329225 -13.484664 0 1310800 -13.484664 -13.484664 -0.043287093 0.011504349 -0.11791728 -0.023448349 -13.484664 0 1310900 -13.484664 -13.484664 0.076789294 0.083446765 0.16863494 -0.021713823 -13.484664 0 1311000 -13.484665 -13.484665 -0.019203 -0.021301781 -0.020032288 -0.01627493 -13.484665 0 1311100 -13.484665 -13.484665 0.0031204031 0.0034398972 0.0021153907 0.0038059214 -13.484665 0 1311200 -13.484665 -13.484665 -0.00059971101 -0.0005773658 0.0002261618 -0.001447929 -13.484665 0 1311300 -13.484665 -13.484665 2.8052534e-05 -0.0020111537 0.00095383848 0.0011414728 -13.484665 0 1311400 -13.484665 -13.484665 -4.1038304e-06 -1.4685511e-05 1.377768e-05 -1.140366e-05 -13.484665 0 1311461 -13.484665 -13.484665 -1.3615801e-08 -2.8755949e-07 1.2476146e-07 1.2195063e-07 -13.484665 0 Loop time of 6.19057 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4842959545 -13.4846645157 -13.4846645157 Force two-norm initial, final = 0.0796657 1.1181e-09 Force max component initial, final = 0.0778588 9.32128e-10 Final line search alpha, max atom move = 1 9.32128e-10 Iterations, force evaluations = 955 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9808 | 5.9808 | 5.9808 | 0.0 | 96.61 Neigh | 0.031455 | 0.031455 | 0.031455 | 0.0 | 0.51 Comm | 0.045659 | 0.045659 | 0.045659 | 0.0 | 0.74 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.02 Other | | 0.1314 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48307 ave 48307 max 48307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48307 Ave neighs/atom = 416.44 Neighbor list builds = 34 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 : 1311461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311461 -13.487274 -13.487274 -4.0431152 -2.6570717 1.8720648 -11.344339 -13.487274 0 1311500 -13.48735 -13.48735 0.095919296 0.2039896 -0.37079895 0.45456724 -13.48735 0 1311600 -13.487352 -13.487352 -0.23688549 0.057047396 -0.25698314 -0.51072071 -13.487352 0 1311700 -13.487353 -13.487353 0.081128573 0.013069878 0.039462315 0.19085353 -13.487353 0 1311800 -13.487354 -13.487354 -0.10169209 -0.20485112 0.072250314 -0.17247545 -13.487354 0 1311900 -13.487354 -13.487354 0.05549113 0.080497441 0.039928197 0.046047753 -13.487354 0 1312000 -13.487354 -13.487354 0.0025157693 0.0043712054 -0.0030528961 0.0062289986 -13.487354 0 1312100 -13.487354 -13.487354 0.00090801305 -3.5666899e-06 0.0012247801 0.0015028257 -13.487354 0 1312200 -13.487354 -13.487354 -8.7128198e-05 -0.00015105945 -0.00035845503 0.00024812989 -13.487354 0 1312300 -13.487354 -13.487354 -0.00028702294 -0.00027136557 -0.00022809106 -0.00036161219 -13.487354 0 1312400 -13.487354 -13.487354 9.1997117e-07 1.1230469e-05 3.8197003e-07 -8.8525255e-06 -13.487354 0 1312500 -13.487354 -13.487354 6.9356159e-07 4.1804719e-07 9.4932235e-07 7.1331524e-07 -13.487354 0 1312600 -13.487354 -13.487354 -1.5832131e-07 -1.5841321e-07 -1.740002e-07 -1.4255053e-07 -13.487354 0 1312700 -13.487354 -13.487354 3.8138466e-08 5.934795e-08 6.1053952e-08 -5.9865045e-09 -13.487354 0 1312800 -13.487354 -13.487354 -1.182894e-08 -8.2545756e-08 -9.6695194e-08 1.4375413e-07 -13.487354 0 1312879 -13.487354 -13.487354 2.3009073e-10 6.6748017e-10 4.7966901e-10 -4.5687699e-10 -13.487354 0 Loop time of 9.13498 on 1 procs for 1418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.487274471 -13.4873543136 -13.4873543136 Force two-norm initial, final = 0.0390228 1.82457e-11 Force max component initial, final = 0.0367755 3.82594e-12 Final line search alpha, max atom move = 0.5 1.91297e-12 Iterations, force evaluations = 1418 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8619 | 8.8619 | 8.8619 | 0.0 | 97.01 Neigh | 0.012286 | 0.012286 | 0.012286 | 0.0 | 0.13 Comm | 0.065163 | 0.065163 | 0.065163 | 0.0 | 0.71 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.02 Other | | 0.1938 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 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 : 1312879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312879 -13.486505 -13.486505 1.1856984 -3.7527583 3.4404165 3.8694371 -13.486505 0 1312900 -13.486514 -13.486514 -0.084026812 -0.094352264 -0.067191299 -0.090536875 -13.486514 0 1313000 -13.486514 -13.486514 0.00060905476 -0.0096132267 -0.01863317 0.030073561 -13.486514 0 1313100 -13.486514 -13.486514 -0.0017955811 -0.0027757464 -0.0035408599 0.00092986297 -13.486514 0 1313200 -13.486514 -13.486514 -0.00092369598 0.00014592126 -0.0016484466 -0.0012685626 -13.486514 0 1313234 -13.486514 -13.486514 -4.9538435e-07 1.6749007e-05 -2.0547252e-05 2.3120922e-06 -13.486514 0 Loop time of 2.36613 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4865045518 -13.4865144843 -13.4865144843 Force two-norm initial, final = 0.0208918 8.71789e-07 Force max component initial, final = 0.012542 1.65358e-07 Final line search alpha, max atom move = 0.5 8.26792e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2964 | 2.2964 | 2.2964 | 0.0 | 97.05 Neigh | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.07 Comm | 0.016912 | 0.016912 | 0.016912 | 0.0 | 0.71 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.02 Other | | 0.0507 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 1313234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313234 -13.482462 -13.482462 5.9730157 -4.7946891 4.661369 18.052367 -13.482462 0 1313300 -13.482643 -13.482643 0.81461193 1.0626822 -0.060455636 1.4416093 -13.482643 0 1313400 -13.482645 -13.482645 0.0033185886 -0.016792065 -0.012602137 0.039349968 -13.482645 0 1313500 -13.482645 -13.482645 0.068509504 0.078169726 0.04670414 0.080654646 -13.482645 0 1313600 -13.482645 -13.482645 0.0054321318 0.0017401652 0.009333668 0.0052225621 -13.482645 0 1313700 -13.482645 -13.482645 -0.0017297834 0.0013626288 -0.0044639607 -0.0020880185 -13.482645 0 1313800 -13.482645 -13.482645 -0.0007813086 -0.00020224928 -0.0016156921 -0.00052598444 -13.482645 0 1313900 -13.482645 -13.482645 0.0002126276 -9.8608382e-05 0.0002811018 0.00045538939 -13.482645 0 1313938 -13.482645 -13.482645 -1.9432199e-05 -0.00011933888 8.3874934e-05 -2.2832654e-05 -13.482645 0 Loop time of 4.5299 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4824623089 -13.4826453064 -13.4826453064 Force two-norm initial, final = 0.0635773 6.72394e-07 Force max component initial, final = 0.0585155 3.86965e-07 Final line search alpha, max atom move = 0.5 1.93482e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3806 | 4.3806 | 4.3806 | 0.0 | 96.70 Neigh | 0.017783 | 0.017783 | 0.017783 | 0.0 | 0.39 Comm | 0.033459 | 0.033459 | 0.033459 | 0.0 | 0.74 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.02 Other | | 0.09714 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 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 : 1313938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313938 -13.476425 -13.476425 9.5052219 -4.728148 5.369168 27.874646 -13.476425 0 1314000 -13.476827 -13.476827 -0.50744034 -0.1632389 -0.46262409 -0.89645804 -13.476827 0 1314100 -13.47684 -13.47684 0.06459392 0.32611636 0.048815215 -0.18114981 -13.47684 0 1314200 -13.476841 -13.476841 0.061876712 0.16689358 0.0097689205 0.0089676333 -13.476841 0 1314300 -13.476842 -13.476842 0.030350901 0.038856521 0.030599192 0.02159699 -13.476842 0 1314400 -13.476842 -13.476842 0.029732362 -0.003477661 0.047665617 0.045009131 -13.476842 0 1314500 -13.476842 -13.476842 0.0034007963 0.0071573418 0.01492572 -0.011880673 -13.476842 0 1314600 -13.476842 -13.476842 -0.0001218684 0.0063150567 -0.006215173 -0.00046548893 -13.476842 0 1314700 -13.476842 -13.476842 -0.0022774484 -0.0018648165 -0.0019132907 -0.0030542381 -13.476842 0 1314800 -13.476842 -13.476842 -0.0032159897 -0.0073764158 0.00070117237 -0.0029727257 -13.476842 0 1314900 -13.476842 -13.476842 0.00014138781 4.1877008e-05 0.0002027122 0.00017957423 -13.476842 0 1314998 -13.476842 -13.476842 4.412211e-08 -2.8656121e-06 2.892381e-06 1.0559744e-07 -13.476842 0 Loop time of 6.92845 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4764246356 -13.4768420385 -13.4768420385 Force two-norm initial, final = 0.0951635 3.60123e-08 Force max component initial, final = 0.090371 9.37917e-09 Final line search alpha, max atom move = 0.5 4.68958e-09 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7003 | 6.7003 | 6.7003 | 0.0 | 96.71 Neigh | 0.026978 | 0.026978 | 0.026978 | 0.0 | 0.39 Comm | 0.051247 | 0.051247 | 0.051247 | 0.0 | 0.74 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.02 Other | | 0.1486 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314998 -13.469671 -13.469671 10.880173 -5.0549658 5.3791467 32.316337 -13.469671 0 1315000 -13.469703 -13.469703 -0.30227037 1.7370177 1.3290537 -3.9728825 -13.469703 0 1315100 -13.470217 -13.470217 -0.17047185 -0.22561355 -0.33179878 0.04599678 -13.470217 0 1315200 -13.47022 -13.47022 -0.12243229 -0.33134673 -0.20813805 0.17218792 -13.47022 0 1315300 -13.470221 -13.470221 0.09721408 0.38081508 -0.14196353 0.052790693 -13.470221 0 1315400 -13.470222 -13.470222 -0.0010162443 -0.0063660673 0.036697634 -0.033380299 -13.470222 0 1315500 -13.470222 -13.470222 -0.0012175849 0.00010952734 -0.0034518724 -0.0003104095 -13.470222 0 1315600 -13.470222 -13.470222 -0.0048549832 -0.0068934918 -0.0034390141 -0.0042324435 -13.470222 0 1315700 -13.470222 -13.470222 -0.0013986716 -0.0023744673 -0.00039951626 -0.0014220313 -13.470222 0 1315800 -13.470222 -13.470222 -0.00081295979 -0.00054089893 -0.001053481 -0.00084449943 -13.470222 0 1315900 -13.470222 -13.470222 0.00028221624 0.00037153595 0.00044170124 3.3411521e-05 -13.470222 0 1316000 -13.470222 -13.470222 -2.0847355e-05 -0.00015907385 5.7406878e-05 3.9124907e-05 -13.470222 0 1316062 -13.470222 -13.470222 3.2225447e-05 4.4645212e-05 -8.4541278e-06 6.0485256e-05 -13.470222 0 Loop time of 7.05984 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.469671274 -13.470222003 -13.470222003 Force two-norm initial, final = 0.109661 2.84987e-07 Force max component initial, final = 0.104803 1.96143e-07 Final line search alpha, max atom move = 0.5 9.80713e-08 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8241 | 6.8241 | 6.8241 | 0.0 | 96.66 Neigh | 0.029721 | 0.029721 | 0.029721 | 0.0 | 0.42 Comm | 0.052095 | 0.052095 | 0.052095 | 0.0 | 0.74 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.02 Other | | 0.1525 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 32 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 : 1316062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316062 -13.463106 -13.463106 10.899034 -4.7872298 4.9566094 32.527723 -13.463106 0 1316100 -13.463617 -13.463617 -1.9902663 0.66677762 -2.0679649 -4.5696115 -13.463617 0 1316200 -13.463651 -13.463651 0.046582842 0.41961326 0.35048498 -0.63034972 -13.463651 0 1316300 -13.463653 -13.463653 0.005654962 -0.11661146 0.095497529 0.038078817 -13.463653 0 1316400 -13.463654 -13.463654 0.0053993751 0.018834927 -0.062100291 0.059463489 -13.463654 0 1316500 -13.463654 -13.463654 -0.0013387964 -0.004190493 0.0003059003 -0.00013179651 -13.463654 0 1316600 -13.463654 -13.463654 -0.00059992772 0.0002961542 -0.0011015897 -0.0009943477 -13.463654 0 1316700 -13.463654 -13.463654 -0.00012583298 -0.00032559193 0.00020329206 -0.00025519906 -13.463654 0 1316778 -13.463654 -13.463654 3.9043471e-08 -2.1232529e-06 2.0752992e-06 1.6508405e-07 -13.463654 0 Loop time of 4.61925 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4631062431 -13.4636536403 -13.4636536403 Force two-norm initial, final = 0.11002 4.93573e-08 Force max component initial, final = 0.105526 1.13016e-08 Final line search alpha, max atom move = 0.5 5.65082e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4616 | 4.4616 | 4.4616 | 0.0 | 96.59 Neigh | 0.023244 | 0.023244 | 0.023244 | 0.0 | 0.50 Comm | 0.034693 | 0.034693 | 0.034693 | 0.0 | 0.75 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.02 Other | | 0.09879 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1316778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316778 -13.457192 -13.457192 10.106869 -4.1577945 4.3096711 30.168731 -13.457192 0 1316800 -13.457607 -13.457607 2.0509063 7.1190199 -1.293688 0.32738716 -13.457607 0 1316900 -13.457653 -13.457653 -0.055696486 -0.18582636 -0.20892236 0.22765926 -13.457653 0 1317000 -13.457655 -13.457655 -0.14482648 -0.20498454 -0.2056434 -0.023851493 -13.457655 0 1317100 -13.457655 -13.457655 -0.10247499 0.034441737 -0.11319503 -0.22867169 -13.457655 0 1317200 -13.457656 -13.457656 0.020042172 0.07443638 0.0035451384 -0.017855001 -13.457656 0 1317300 -13.457656 -13.457656 0.058687231 0.027591838 0.029322893 0.11914696 -13.457656 0 1317400 -13.457656 -13.457656 0.018703526 0.045630853 0.055356627 -0.044876903 -13.457656 0 1317500 -13.457656 -13.457656 0.0017465514 0.0017169355 0.0014461095 0.0020766094 -13.457656 0 1317600 -13.457656 -13.457656 -6.3615499e-05 -0.00088023751 0.00091748531 -0.0002280943 -13.457656 0 1317700 -13.457656 -13.457656 -0.00019318862 -0.0011685095 0.0013092778 -0.00072033413 -13.457656 0 1317800 -13.457656 -13.457656 -2.5786371e-05 -3.4072033e-05 3.737154e-05 -8.0658622e-05 -13.457656 0 1317835 -13.457656 -13.457656 -4.1259624e-09 3.1254627e-08 -1.2989576e-08 -3.0642939e-08 -13.457656 0 Loop time of 6.78622 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4571918003 -13.4576564272 -13.4576564272 Force two-norm initial, final = 0.101763 1.79987e-08 Force max component initial, final = 0.0979088 4.15469e-09 Final line search alpha, max atom move = 0.5 2.07734e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5694 | 6.5694 | 6.5694 | 0.0 | 96.81 Neigh | 0.021716 | 0.021716 | 0.021716 | 0.0 | 0.32 Comm | 0.049464 | 0.049464 | 0.049464 | 0.0 | 0.73 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.02 Other | | 0.1442 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1317835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317835 -13.452186 -13.452186 8.6538395 -3.525938 3.5187514 25.968705 -13.452186 0 1317900 -13.452523 -13.452523 -0.70055461 1.3068143 0.58128588 -3.9897641 -13.452523 0 1318000 -13.452531 -13.452531 -0.017487438 -0.03798975 0.058396911 -0.072869476 -13.452531 0 1318100 -13.452531 -13.452531 -0.0002110188 0.003295531 -0.0034283685 -0.00050021882 -13.452531 0 1318184 -13.452531 -13.452531 -8.9872299e-06 9.1675591e-06 -8.5867223e-06 -2.7542527e-05 -13.452531 0 Loop time of 2.22522 on 1 procs for 349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4521863126 -13.4525306139 -13.4525306139 Force two-norm initial, final = 0.0874891 2.57563e-07 Force max component initial, final = 0.0843075 8.94148e-08 Final line search alpha, max atom move = 1 8.94148e-08 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.142 | 2.142 | 2.142 | 0.0 | 96.26 Neigh | 0.018829 | 0.018829 | 0.018829 | 0.0 | 0.85 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 0.76 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.02 Other | | 0.04704 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 1318184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318184 -13.448189 -13.448189 7.0409894 -2.764686 2.8350904 21.052564 -13.448189 0 1318200 -13.448375 -13.448375 -2.1276518 5.5391438 -7.2897638 -4.6323354 -13.448375 0 1318300 -13.448413 -13.448413 0.059554594 -0.012279667 0.12730952 0.063633924 -13.448413 0 1318400 -13.448414 -13.448414 0.048310576 0.0069593978 -0.12583805 0.26381038 -13.448414 0 1318500 -13.448414 -13.448414 0.00065378291 -0.019713422 0.00091283457 0.020761936 -13.448414 0 1318600 -13.448414 -13.448414 0.0020479958 0.0027989523 0.0012498827 0.0020951524 -13.448414 0 1318700 -13.448414 -13.448414 0.00011741748 0.0004027816 0.0001345281 -0.00018505727 -13.448414 0 1318800 -13.448414 -13.448414 -3.5274959e-07 -2.7937705e-07 1.0071915e-06 -1.7860632e-06 -13.448414 0 1318900 -13.448414 -13.448414 7.0352798e-09 6.8815929e-08 -5.3921918e-08 6.2118278e-09 -13.448414 0 1318922 -13.448414 -13.448414 -1.3613262e-09 -3.646381e-09 9.0548538e-10 -1.343083e-09 -13.448414 0 Loop time of 4.7757 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4481886119 -13.4484142049 -13.4484142049 Force two-norm initial, final = 0.0708633 1.78013e-11 Force max component initial, final = 0.0683681 1.18451e-11 Final line search alpha, max atom move = 0.5 5.92255e-12 Iterations, force evaluations = 738 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6157 | 4.6157 | 4.6157 | 0.0 | 96.65 Neigh | 0.022201 | 0.022201 | 0.022201 | 0.0 | 0.46 Comm | 0.035358 | 0.035358 | 0.035358 | 0.0 | 0.74 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.02 Other | | 0.1014 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 1318922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318922 -13.445244 -13.445244 5.2466965 -2.0827573 2.0325474 15.790299 -13.445244 0 1319000 -13.445366 -13.445366 0.10467521 0.25871682 0.12003008 -0.06472125 -13.445366 0 1319100 -13.445368 -13.445368 -0.0003766329 -0.099880243 0.095920019 0.0028303254 -13.445368 0 1319200 -13.44537 -13.44537 0.028277246 0.073857979 0.027133668 -0.01615991 -13.44537 0 1319300 -13.44537 -13.44537 -0.00024164322 0.0036628485 -0.0013207369 -0.0030670413 -13.44537 0 1319400 -13.44537 -13.44537 -0.0002653313 -0.00036592827 -0.00025966773 -0.00017039789 -13.44537 0 1319500 -13.44537 -13.44537 6.5014881e-06 8.2921547e-06 7.9298208e-06 3.2824887e-06 -13.44537 0 1319600 -13.44537 -13.44537 7.1982199e-07 5.5510288e-07 1.1081401e-06 4.9622295e-07 -13.44537 0 1319700 -13.44537 -13.44537 -7.7878142e-08 -1.1651628e-08 8.3182151e-09 -2.3030101e-07 -13.44537 0 1319794 -13.44537 -13.44537 -6.2544891e-09 -2.5033316e-09 1.7829183e-08 -3.4089319e-08 -13.44537 0 Loop time of 5.67043 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4452444651 -13.4453697939 -13.4453697939 Force two-norm initial, final = 0.053089 1.59272e-10 Force max component initial, final = 0.051292 1.10732e-10 Final line search alpha, max atom move = 1 1.10732e-10 Iterations, force evaluations = 872 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4853 | 5.4853 | 5.4853 | 0.0 | 96.74 Neigh | 0.019648 | 0.019648 | 0.019648 | 0.0 | 0.35 Comm | 0.041968 | 0.041968 | 0.041968 | 0.0 | 0.74 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.02 Other | | 0.1224 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319794 -13.443367 -13.443367 3.2875875 -1.2863148 1.255795 9.8932822 -13.443367 0 1319800 -13.443401 -13.443401 -1.7101463 -1.4644418 -0.46050329 -3.2054939 -13.443401 0 1319900 -13.443418 -13.443418 -0.096633881 -0.052135818 0.040448061 -0.27821389 -13.443418 0 1320000 -13.443418 -13.443418 0.04343393 0.027877121 0.044327069 0.058097599 -13.443418 0 1320100 -13.443418 -13.443418 -0.028554892 -0.028503765 -0.033684179 -0.023476731 -13.443418 0 1320200 -13.443418 -13.443418 -0.010973956 0.0049882529 -0.042978483 0.0050683611 -13.443418 0 1320300 -13.443418 -13.443418 0.0007477234 -0.0022765529 0.0027273004 0.0017924227 -13.443418 0 1320349 -13.443418 -13.443418 -0.00040334207 -0.00017409668 -0.00063845434 -0.00039747519 -13.443418 0 Loop time of 3.5938 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4433667557 -13.4434180994 -13.4434180994 Force two-norm initial, final = 0.03327 2.54801e-06 Force max component initial, final = 0.0321429 2.07455e-06 Final line search alpha, max atom move = 1 2.07455e-06 Iterations, force evaluations = 555 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4823 | 3.4823 | 3.4823 | 0.0 | 96.90 Neigh | 0.0069914 | 0.0069914 | 0.0069914 | 0.0 | 0.19 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 0.73 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.02 Other | | 0.07767 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1320349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320349 -13.442551 -13.442551 1.3508425 -0.72584335 0.51368205 4.2646888 -13.442551 0 1320400 -13.44256 -13.44256 -0.0078155714 0.077227922 0.0103809 -0.11105554 -13.44256 0 1320500 -13.442561 -13.442561 0.015090737 0.00027447969 0.018156856 0.026840875 -13.442561 0 1320600 -13.442561 -13.442561 -0.013772325 -0.020274981 -0.010564314 -0.010477679 -13.442561 0 1320700 -13.442561 -13.442561 -0.0041168306 -0.003342694 -0.0087921663 -0.00021563147 -13.442561 0 1320800 -13.442561 -13.442561 -0.00033591661 0.0013557285 0.0008865308 -0.0032500091 -13.442561 0 1320900 -13.442561 -13.442561 -8.0710112e-05 -6.1315641e-05 -9.3953097e-05 -8.6861598e-05 -13.442561 0 1321000 -13.442561 -13.442561 -3.620947e-07 6.2644876e-07 -2.3409878e-06 6.2825492e-07 -13.442561 0 1321056 -13.442561 -13.442561 1.9909254e-09 2.0663424e-08 -7.7928568e-09 -6.8977909e-09 -13.442561 0 Loop time of 4.56654 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4425507233 -13.4425605791 -13.4425605791 Force two-norm initial, final = 0.0144186 1.24954e-09 Force max component initial, final = 0.0138575 3.25616e-10 Final line search alpha, max atom move = 0.5 1.62808e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4304 | 4.4304 | 4.4304 | 0.0 | 97.02 Neigh | 0.0033352 | 0.0033352 | 0.0033352 | 0.0 | 0.07 Comm | 0.033186 | 0.033186 | 0.033186 | 0.0 | 0.73 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.02 Other | | 0.09862 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1321056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321056 -13.442792 -13.442792 -0.29892785 0.31140787 -0.13530294 -1.0728885 -13.442792 0 1321100 -13.442793 -13.442793 -0.010152772 0.018285759 -0.015735378 -0.033008698 -13.442793 0 1321200 -13.442793 -13.442793 -6.238997e-05 -0.00053743814 0.00018049318 0.00016977504 -13.442793 0 1321266 -13.442793 -13.442793 -7.1689938e-05 0.00042007301 0.00033442509 -0.00096956792 -13.442793 0 Loop time of 1.33046 on 1 procs for 210 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4427923164 -13.4427929618 -13.4427929618 Force two-norm initial, final = 0.00372261 3.60839e-06 Force max component initial, final = 0.00348639 3.15066e-06 Final line search alpha, max atom move = 1 3.15066e-06 Iterations, force evaluations = 210 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.292 | 1.292 | 1.292 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096231 | 0.0096231 | 0.0096231 | 0.0 | 0.72 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Other | | 0.02849 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321266 -13.444099 -13.444099 -2.2559973 0.8233436 -0.98645159 -6.6048839 -13.444099 0 1321300 -13.444121 -13.444121 0.31596764 0.21873609 0.3464143 0.38275252 -13.444121 0 1321400 -13.444122 -13.444122 -0.070476101 -0.051350434 -0.088872001 -0.071205869 -13.444122 0 1321500 -13.444122 -13.444122 -0.0026915991 -0.0054586439 -0.0048675558 0.0022514022 -13.444122 0 1321600 -13.444122 -13.444122 -3.3738715e-05 -0.00012291409 -5.3109427e-05 7.4807377e-05 -13.444122 0 1321621 -13.444122 -13.444122 -2.8173282e-08 -4.3760895e-07 5.2995605e-08 3.000935e-07 -13.444122 0 Loop time of 2.29585 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4440992259 -13.4441224296 -13.4441224296 Force two-norm initial, final = 0.0222418 5.69935e-08 Force max component initial, final = 0.0214626 1.24053e-08 Final line search alpha, max atom move = 0.5 6.20263e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2242 | 2.2242 | 2.2242 | 0.0 | 96.88 Neigh | 0.0051394 | 0.0051394 | 0.0051394 | 0.0 | 0.22 Comm | 0.016706 | 0.016706 | 0.016706 | 0.0 | 0.73 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.02 Other | | 0.04931 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1321621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321621 -13.446476 -13.446476 -3.807045 1.5416676 -1.450309 -11.512493 -13.446476 0 1321700 -13.44655 -13.44655 0.035360795 -0.028919146 0.16227016 -0.027268627 -13.44655 0 1321800 -13.44655 -13.44655 0.00083067817 -0.0092468719 -0.023834232 0.035573139 -13.44655 0 1321900 -13.44655 -13.44655 -0.0011650691 -0.0010905591 -0.001410191 -0.00099445732 -13.44655 0 1321976 -13.44655 -13.44655 -1.2044951e-08 -9.1647619e-08 -4.3521151e-07 4.9072428e-07 -13.44655 0 Loop time of 2.358 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4464755486 -13.4465501033 -13.4465501033 Force two-norm initial, final = 0.0387303 2.40496e-07 Force max component initial, final = 0.0374065 4.33506e-08 Final line search alpha, max atom move = 0.5 2.16753e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2801 | 2.2801 | 2.2801 | 0.0 | 96.69 Neigh | 0.0087335 | 0.0087335 | 0.0087335 | 0.0 | 0.37 Comm | 0.017252 | 0.017252 | 0.017252 | 0.0 | 0.73 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.02 Other | | 0.0515 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 1321976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321976 -13.449906 -13.449906 -5.4855686 2.2058775 -2.0131454 -16.649438 -13.449906 0 1322000 -13.450043 -13.450043 1.0389638 3.5760002 -0.25326822 -0.20584065 -13.450043 0 1322100 -13.45006 -13.45006 0.014818931 0.0060521316 0.040937057 -0.0025323954 -13.45006 0 1322200 -13.45006 -13.45006 0.0019134396 0.0022561497 0.010829702 -0.0073455333 -13.45006 0 1322300 -13.45006 -13.45006 0.00070220256 0.00062655354 0.00080646136 0.00067359279 -13.45006 0 1322400 -13.45006 -13.45006 0.0004690037 0.00056903655 -0.00094513352 0.0017831081 -13.45006 0 1322500 -13.45006 -13.45006 -5.7080717e-05 -5.5589056e-05 -6.9772384e-05 -4.588071e-05 -13.45006 0 1322600 -13.45006 -13.45006 2.1677289e-08 -1.0729359e-06 5.1817188e-06 -4.043751e-06 -13.45006 0 1322690 -13.45006 -13.45006 -1.5003506e-08 1.717363e-10 -2.022503e-08 -2.4957225e-08 -13.45006 0 Loop time of 4.57125 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4499055353 -13.4500603042 -13.4500603042 Force two-norm initial, final = 0.0559341 8.09957e-10 Force max component initial, final = 0.0540893 1.71122e-10 Final line search alpha, max atom move = 0.5 8.55611e-11 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4177 | 4.4177 | 4.4177 | 0.0 | 96.64 Neigh | 0.021358 | 0.021358 | 0.021358 | 0.0 | 0.47 Comm | 0.03392 | 0.03392 | 0.03392 | 0.0 | 0.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.02 Other | | 0.09734 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1322690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322690 -13.454368 -13.454368 -6.9463419 2.7182117 -2.7366405 -20.820597 -13.454368 0 1322700 -13.454562 -13.454562 -1.8042022 7.187738 3.4965552 -16.0969 -13.454562 0 1322800 -13.454622 -13.454622 -0.10732868 -0.41667911 0.16492431 -0.070231238 -13.454622 0 1322900 -13.454622 -13.454622 -8.0152485e-05 0.0013860227 0.0094436541 -0.011070134 -13.454622 0 1323000 -13.454622 -13.454622 -0.00069802384 -0.0035311684 -0.0059350417 0.0073721386 -13.454622 0 1323100 -13.454622 -13.454622 0.00073845803 -0.00019303867 0.0093734967 -0.0069650839 -13.454622 0 1323151 -13.454622 -13.454622 -3.70971e-05 2.459254e-05 -5.0305749e-05 -8.5578092e-05 -13.454622 0 Loop time of 3.00057 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 = -13.4543679505 -13.4546218786 -13.4546218786 Force two-norm initial, final = 0.0700579 6.71155e-07 Force max component initial, final = 0.0676255 2.77963e-07 Final line search alpha, max atom move = 1 2.77963e-07 Iterations, force evaluations = 461 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8889 | 2.8889 | 2.8889 | 0.0 | 96.28 Neigh | 0.02475 | 0.02475 | 0.02475 | 0.0 | 0.82 Comm | 0.022772 | 0.022772 | 0.022772 | 0.0 | 0.76 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.02 Other | | 0.06349 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 1323151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323151 -13.459788 -13.459788 -8.2165067 3.2667489 -3.3247828 -24.591486 -13.459788 0 1323200 -13.460139 -13.460139 0.080930766 0.20568749 -0.22370846 0.26081327 -13.460139 0 1323300 -13.46015 -13.46015 0.017496575 -0.074008297 0.032118892 0.094379131 -13.46015 0 1323400 -13.46015 -13.46015 0.02814497 0.086600795 -0.096795898 0.094630015 -13.46015 0 1323500 -13.46015 -13.46015 0.019248393 0.10788375 -0.018342607 -0.031795967 -13.46015 0 1323600 -13.460151 -13.460151 0.0030121052 0.0032798927 0.0020354346 0.0037209884 -13.460151 0 1323695 -13.460151 -13.460151 -0.00073344892 -0.00063993953 -0.00014998198 -0.0014104253 -13.460151 0 Loop time of 3.5936 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4597877034 -13.4601505496 -13.4601505496 Force two-norm initial, final = 0.0828134 5.05862e-06 Force max component initial, final = 0.0798512 4.57993e-06 Final line search alpha, max atom move = 1 4.57993e-06 Iterations, force evaluations = 544 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4642 | 3.4642 | 3.4642 | 0.0 | 96.40 Neigh | 0.024333 | 0.024333 | 0.024333 | 0.0 | 0.68 Comm | 0.02732 | 0.02732 | 0.02732 | 0.0 | 0.76 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.02 Other | | 0.07702 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 1323695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323695 -13.465984 -13.465984 -9.1897815 3.7267572 -3.91916 -27.376942 -13.465984 0 1323700 -13.466276 -13.466276 6.6292372 13.796223 16.017428 -9.9259393 -13.466276 0 1323800 -13.466442 -13.466442 -0.88469975 -2.511431 -0.66078154 0.51811333 -13.466442 0 1323900 -13.466444 -13.466444 0.042636434 0.11544661 0.022976315 -0.010513626 -13.466444 0 1324000 -13.466444 -13.466444 0.0059284944 -7.6573629e-05 0.0010963993 0.016765658 -13.466444 0 1324100 -13.466444 -13.466444 0.0029352544 0.0037404503 0.0021762212 0.0028890917 -13.466444 0 1324200 -13.466444 -13.466444 -0.0024258681 -0.0043474201 -0.0039620261 0.0010318418 -13.466444 0 1324298 -13.466444 -13.466444 -9.7658311e-05 -0.00030914104 -0.00078373704 0.00079990314 -13.466444 0 Loop time of 3.96566 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4659844307 -13.4664439117 -13.4664439117 Force two-norm initial, final = 0.0923277 4.07761e-06 Force max component initial, final = 0.0888671 2.59664e-06 Final line search alpha, max atom move = 1 2.59664e-06 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8209 | 3.8209 | 3.8209 | 0.0 | 96.35 Neigh | 0.029568 | 0.029568 | 0.029568 | 0.0 | 0.75 Comm | 0.029945 | 0.029945 | 0.029945 | 0.0 | 0.76 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.02 Other | | 0.08451 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 1324298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324298 -13.47261 -13.47261 -9.6070877 4.0575313 -4.3853336 -28.493461 -13.47261 0 1324300 -13.472635 -13.472635 -2.8217195 -3.8806231 -3.7830353 -0.80149998 -13.472635 0 1324400 -13.473106 -13.473106 0.64516054 1.0749539 0.070871747 0.78965599 -13.473106 0 1324500 -13.473117 -13.473117 0.1301176 -0.25631519 0.54372618 0.10294182 -13.473117 0 1324600 -13.473118 -13.473118 -0.1905846 -0.3259352 -0.029891085 -0.21592753 -13.473118 0 1324700 -13.473119 -13.473119 0.050166811 0.028033922 -0.013993733 0.13646024 -13.473119 0 1324800 -13.473119 -13.473119 -0.0041747674 0.0079079859 0.011737809 -0.032170097 -13.473119 0 1324900 -13.473119 -13.473119 -0.0045169891 -0.0070723642 -0.0070034476 0.00052484453 -13.473119 0 1325000 -13.473119 -13.473119 -8.8176057e-05 -4.9865099e-06 2.864365e-05 -0.00028818531 -13.473119 0 1325100 -13.473119 -13.473119 -1.4981102e-06 2.8248555e-06 1.6132104e-05 -2.3451291e-05 -13.473119 0 1325200 -13.473119 -13.473119 3.3518162e-08 3.5830122e-08 4.1473537e-08 2.3250827e-08 -13.473119 0 1325233 -13.473119 -13.473119 2.6620974e-08 2.4304537e-08 3.6300907e-08 1.9257476e-08 -13.473119 0 Loop time of 5.97691 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4726103885 -13.4731191132 -13.4731191132 Force two-norm initial, final = 0.0963163 1.56266e-10 Force max component initial, final = 0.0924583 1.17758e-10 Final line search alpha, max atom move = 1 1.17758e-10 Iterations, force evaluations = 935 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7644 | 5.7644 | 5.7644 | 0.0 | 96.44 Neigh | 0.037713 | 0.037713 | 0.037713 | 0.0 | 0.63 Comm | 0.045439 | 0.045439 | 0.045439 | 0.0 | 0.76 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.02 Other | | 0.1282 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 42 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 : 1325233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325233 -13.479063 -13.479063 -9.2482066 4.1521256 -4.7200496 -27.176696 -13.479063 0 1325300 -13.479509 -13.479509 0.10234919 1.1113342 0.35860484 -1.1628915 -13.479509 0 1325400 -13.479527 -13.479527 0.0068340175 0.0080475612 0.010510572 0.0019439193 -13.479527 0 1325500 -13.479528 -13.479528 0.0056750558 -0.019848202 -0.054711863 0.091585232 -13.479528 0 1325600 -13.479528 -13.479528 -0.0010083611 -0.001297542 -0.001931419 0.00020387764 -13.479528 0 1325700 -13.479528 -13.479528 0.0028784731 0.0021410559 0.0035722874 0.002922076 -13.479528 0 1325800 -13.479528 -13.479528 0.00011075946 2.8021719e-05 0.00013221328 0.00017204337 -13.479528 0 1325900 -13.479528 -13.479528 3.3192875e-06 -3.564267e-06 3.7693654e-06 9.752764e-06 -13.479528 0 1325939 -13.479528 -13.479528 -5.2081707e-09 1.2318502e-06 -1.2366751e-06 -1.0799629e-08 -13.479528 0 Loop time of 4.53423 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4790633186 -13.479527633 -13.479527633 Force two-norm initial, final = 0.0922538 6.67474e-09 Force max component initial, final = 0.0881529 4.01039e-09 Final line search alpha, max atom move = 0.5 2.0052e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.366 | 4.366 | 4.366 | 0.0 | 96.29 Neigh | 0.035234 | 0.035234 | 0.035234 | 0.0 | 0.78 Comm | 0.034924 | 0.034924 | 0.034924 | 0.0 | 0.77 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.02 Other | | 0.0971 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325939 -13.484368 -13.484368 -7.3529222 4.2543128 -4.5657975 -21.747282 -13.484368 0 1326000 -13.484661 -13.484661 0.88157916 0.88176869 0.37903503 1.3839337 -13.484661 0 1326100 -13.484668 -13.484668 -0.088701489 -0.0189778 -0.16458386 -0.082542801 -13.484668 0 1326200 -13.484669 -13.484669 -0.02431906 -0.025498635 -0.035984569 -0.011473974 -13.484669 0 1326300 -13.484669 -13.484669 0.13845569 0.13614282 0.13032507 0.14889917 -13.484669 0 1326400 -13.484669 -13.484669 0.01606166 0.012060622 0.026173229 0.0099511275 -13.484669 0 1326500 -13.484669 -13.484669 -0.0023219071 -0.0029383033 0.00083010884 -0.0048575268 -13.484669 0 1326600 -13.484669 -13.484669 0.0002028816 -0.00039323918 -0.00040620627 0.0014080903 -13.484669 0 1326700 -13.484669 -13.484669 0.00026390819 0.00014111116 1.969291e-05 0.0006309205 -13.484669 0 1326706 -13.484669 -13.484669 -0.00034977031 -0.0003996416 -0.00044657149 -0.00020309784 -13.484669 0 Loop time of 4.97794 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4843680342 -13.484668716 -13.484668716 Force two-norm initial, final = 0.0748072 2.05276e-06 Force max component initial, final = 0.0705175 1.44781e-06 Final line search alpha, max atom move = 1 1.44781e-06 Iterations, force evaluations = 767 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8122 | 4.8122 | 4.8122 | 0.0 | 96.67 Neigh | 0.020303 | 0.020303 | 0.020303 | 0.0 | 0.41 Comm | 0.037054 | 0.037054 | 0.037054 | 0.0 | 0.74 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.02 Other | | 0.1075 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 24 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 : 1326706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326706 -13.48729 -13.48729 -3.9829615 3.9928389 -3.982076 -11.959647 -13.48729 0 1326800 -13.487378 -13.487378 -0.10138289 -0.36903834 0.094877183 -0.029987522 -13.487378 0 1326900 -13.487378 -13.487378 0.02243927 0.0052269508 0.027069129 0.035021731 -13.487378 0 1327000 -13.487378 -13.487378 0.011650492 0.041837436 0.0037112614 -0.010597222 -13.487378 0 1327100 -13.487378 -13.487378 0.0062324157 0.0027125825 0.010399652 0.0055850128 -13.487378 0 1327200 -13.487378 -13.487378 -0.0080626783 -0.015215052 0.0028567409 -0.011829724 -13.487378 0 1327300 -13.487378 -13.487378 -0.0018690862 0.0015753189 -0.0078752562 0.00069267871 -13.487378 0 1327400 -13.487378 -13.487378 0.0051676791 0.0011020916 0.0045412832 0.0098596624 -13.487378 0 1327500 -13.487378 -13.487378 0.001816921 0.0043177423 -0.00054479316 0.001677814 -13.487378 0 1327600 -13.487378 -13.487378 0.0016877745 0.0030914258 0.00054441743 0.0014274801 -13.487378 0 1327700 -13.487378 -13.487378 1.082498e-05 1.9229671e-05 1.2315526e-06 1.2013715e-05 -13.487378 0 1327763 -13.487378 -13.487378 2.4667718e-09 3.299527e-08 5.6372765e-08 -8.1967719e-08 -13.487378 0 Loop time of 6.73929 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4872899254 -13.4873781035 -13.4873781035 Force two-norm initial, final = 0.0436004 3.12514e-09 Force max component initial, final = 0.0387701 6.1352e-10 Final line search alpha, max atom move = 0.5 3.0676e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5347 | 6.5347 | 6.5347 | 0.0 | 96.96 Neigh | 0.010934 | 0.010934 | 0.010934 | 0.0 | 0.16 Comm | 0.048643 | 0.048643 | 0.048643 | 0.0 | 0.72 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.02 Other | | 0.1436 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 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 : 1327763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327763 -13.48674 -13.48674 0.96413879 3.344695 -2.970699 2.5184204 -13.48674 0 1327800 -13.486745 -13.486745 -2.5910954e-05 0.0022186123 0.00085749055 -0.0031538357 -13.486745 0 1327900 -13.486745 -13.486745 -0.0010051313 0.00069642679 0.0035309349 -0.0072427557 -13.486745 0 1328000 -13.486745 -13.486745 -0.00043413404 0.0065386023 0.0023745215 -0.010215526 -13.486745 0 1328100 -13.486745 -13.486745 2.0411956e-05 7.2840241e-05 0.00023837477 -0.00024997915 -13.486745 0 1328118 -13.486745 -13.486745 -6.3297661e-07 -2.3420108e-06 -1.3073401e-07 5.7381499e-07 -13.486745 0 Loop time of 2.26996 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4867402963 -13.4867447311 -13.4867447311 Force two-norm initial, final = 0.0167292 3.09088e-07 Force max component initial, final = 0.0108412 6.08795e-08 Final line search alpha, max atom move = 0.5 3.04398e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2014 | 2.2014 | 2.2014 | 0.0 | 96.98 Neigh | 0.0038531 | 0.0038531 | 0.0038531 | 0.0 | 0.17 Comm | 0.016202 | 0.016202 | 0.016202 | 0.0 | 0.71 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.02 Other | | 0.04803 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 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 : 1328118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328118 -13.482461 -13.482461 6.7402896 2.5847866 -1.3441092 18.980191 -13.482461 0 1328200 -13.482654 -13.482654 -0.38528865 -0.16311857 -0.23033075 -0.76241663 -13.482654 0 1328300 -13.482656 -13.482656 -0.15530843 -0.31404453 -0.097707633 -0.054173114 -13.482656 0 1328400 -13.482657 -13.482657 0.010772877 0.14704468 -0.090480941 -0.024245106 -13.482657 0 1328500 -13.482658 -13.482658 -0.015807011 -0.037264195 -0.022857947 0.012701108 -13.482658 0 1328600 -13.482658 -13.482658 0.016037467 -0.00023481478 0.019526472 0.028820744 -13.482658 0 1328700 -13.482658 -13.482658 -0.0017404999 0.0046852344 -0.0020113959 -0.0078953384 -13.482658 0 1328800 -13.482658 -13.482658 -0.00098357958 0.00047978954 -0.0032664249 -0.00016410341 -13.482658 0 1328824 -13.482658 -13.482658 2.3433633e-07 -2.5655096e-07 6.1384761e-07 3.4571234e-07 -13.482658 0 Loop time of 4.48946 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4824609372 -13.4826576757 -13.4826576757 Force two-norm initial, final = 0.0635157 2.55297e-07 Force max component initial, final = 0.0615224 5.27494e-08 Final line search alpha, max atom move = 0.5 2.63747e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.346 | 4.346 | 4.346 | 0.0 | 96.80 Neigh | 0.013967 | 0.013967 | 0.013967 | 0.0 | 0.31 Comm | 0.032886 | 0.032886 | 0.032886 | 0.0 | 0.73 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.02 Other | | 0.09564 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 1328824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328824 -13.475348 -13.475348 11.099177 1.0276515 -0.052108915 32.321987 -13.475348 0 1328900 -13.475889 -13.475889 -0.20169145 0.43738814 -0.032478148 -1.0099843 -13.475889 0 1329000 -13.475905 -13.475905 0.12293733 0.50000831 -0.18383174 0.052635425 -13.475905 0 1329100 -13.475905 -13.475905 0.0018259899 -0.0022755506 0.0039437067 0.0038098135 -13.475905 0 1329185 -13.475905 -13.475905 2.8097115e-06 6.2605475e-06 4.4003917e-06 -2.2318047e-06 -13.475905 0 Loop time of 2.38419 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4753482528 -13.4759052063 -13.4759052063 Force two-norm initial, final = 0.107092 6.3911e-07 Force max component initial, final = 0.104791 1.17451e-07 Final line search alpha, max atom move = 0.5 5.87255e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2933 | 2.2933 | 2.2933 | 0.0 | 96.19 Neigh | 0.021406 | 0.021406 | 0.021406 | 0.0 | 0.90 Comm | 0.018317 | 0.018317 | 0.018317 | 0.0 | 0.77 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.02 Other | | 0.05075 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 1329185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329185 -13.46681 -13.46681 14.036088 -0.1803923 1.080983 41.207673 -13.46681 0 1329200 -13.467505 -13.467505 -1.8044852 -3.4950713 -3.8528193 1.934435 -13.467505 0 1329300 -13.46767 -13.46767 -0.21943268 -0.12566225 -0.7922705 0.2596347 -13.46767 0 1329400 -13.467671 -13.467671 -0.027898597 0.00986295 0.001496577 -0.095055319 -13.467671 0 1329500 -13.467671 -13.467671 -0.0014928964 -0.0083477029 0.017133269 -0.013264255 -13.467671 0 1329600 -13.467671 -13.467671 -0.00051206725 -0.001026907 -0.0013522554 0.00084296062 -13.467671 0 1329604 -13.467671 -13.467671 0.00023840939 0.00010060724 0.00023945831 0.00037516264 -13.467671 0 Loop time of 2.71302 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 = -13.4668097987 -13.4676714432 -13.4676714432 Force two-norm initial, final = 0.136483 1.57751e-06 Force max component initial, final = 0.133646 1.21664e-06 Final line search alpha, max atom move = 1 1.21664e-06 Iterations, force evaluations = 419 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6112 | 2.6112 | 2.6112 | 0.0 | 96.25 Neigh | 0.021763 | 0.021763 | 0.021763 | 0.0 | 0.80 Comm | 0.021262 | 0.021262 | 0.021262 | 0.0 | 0.78 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.02 Other | | 0.05826 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1329604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329604 -13.458064 -13.458064 14.681119 -1.8134763 1.632454 44.224381 -13.458064 0 1329700 -13.459031 -13.459031 -0.40081004 0.42781583 -1.5180544 -0.11219158 -13.459031 0 1329800 -13.459036 -13.459036 -0.2536557 -0.52532907 0.13280917 -0.36844718 -13.459036 0 1329900 -13.459037 -13.459037 0.023656169 -0.0048646419 0.062431392 0.013401758 -13.459037 0 1330000 -13.459037 -13.459037 0.0049017287 0.0045217918 0.015254885 -0.005071491 -13.459037 0 1330100 -13.459037 -13.459037 -0.0069862296 -0.0048035546 -0.0095246439 -0.0066304902 -13.459037 0 1330200 -13.459037 -13.459037 0.00019754043 0.0022242503 -0.0025787648 0.00094713578 -13.459037 0 1330300 -13.459037 -13.459037 0.00033422548 0.00060662789 0.00012188896 0.00027415961 -13.459037 0 1330400 -13.459037 -13.459037 5.2478262e-05 3.6146063e-07 -2.2525672e-05 0.000179599 -13.459037 0 1330500 -13.459037 -13.459037 5.4661393e-05 0.0001669861 0.00011050796 -0.00011350989 -13.459037 0 1330600 -13.459037 -13.459037 4.7673446e-05 3.2660098e-05 4.7581516e-05 6.2778723e-05 -13.459037 0 1330676 -13.459037 -13.459037 -1.8797651e-07 1.2364798e-06 7.792994e-07 -2.5797087e-06 -13.459037 0 Loop time of 6.887 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4580636258 -13.4590367202 -13.4590367202 Force two-norm initial, final = 0.146667 3.91763e-08 Force max component initial, final = 0.143494 8.36979e-09 Final line search alpha, max atom move = 0.5 4.18489e-09 Iterations, force evaluations = 1072 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6584 | 6.6584 | 6.6584 | 0.0 | 96.68 Neigh | 0.027483 | 0.027483 | 0.027483 | 0.0 | 0.40 Comm | 0.05133 | 0.05133 | 0.05133 | 0.0 | 0.75 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.02 Other | | 0.1484 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1330676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330676 -13.449829 -13.449829 14.441378 -2.3620488 1.8292513 43.856933 -13.449829 0 1330700 -13.450668 -13.450668 -3.2413547 -6.3899093 4.8433703 -8.1775252 -13.450668 0 1330800 -13.450758 -13.450758 -0.36225639 -0.62666726 -0.14469319 -0.31540873 -13.450758 0 1330900 -13.450759 -13.450759 0.0071613318 -0.0099069483 0.048622554 -0.01723161 -13.450759 0 1331000 -13.450759 -13.450759 8.0457277e-06 -0.00089942111 -7.1225394e-05 0.00099478368 -13.450759 0 1331060 -13.450759 -13.450759 -6.5976518e-05 -0.00017493052 -4.4911228e-06 -1.850791e-05 -13.450759 0 Loop time of 2.49965 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4498286699 -13.4507594843 -13.4507594843 Force two-norm initial, final = 0.145506 9.49425e-07 Force max component initial, final = 0.142371 5.68214e-07 Final line search alpha, max atom move = 0.5 2.84107e-07 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3929 | 2.3929 | 2.3929 | 0.0 | 95.73 Neigh | 0.032556 | 0.032556 | 0.032556 | 0.0 | 1.30 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 0.80 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.02 Other | | 0.05368 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331060 -13.454064 -13.454064 -5.3229188 -1.1453782 1.4541328 -16.277511 -13.454064 0 1331100 -13.454207 -13.454207 0.095596624 0.12544314 0.062634217 0.098712511 -13.454207 0 1331200 -13.454212 -13.454212 0.016540524 0.079017189 -0.061063194 0.031667579 -13.454212 0 1331300 -13.454213 -13.454213 0.0049048194 -0.027285903 0.013990149 0.028010212 -13.454213 0 1331400 -13.454213 -13.454213 -0.013681272 0.0056007176 -0.0041902329 -0.042454301 -13.454213 0 1331500 -13.454213 -13.454213 0.044657229 0.060378336 0.0062136151 0.067379737 -13.454213 0 1331600 -13.454213 -13.454213 0.0028119127 -0.0014258184 0.007157102 0.0027044545 -13.454213 0 1331700 -13.454213 -13.454213 -0.0011813172 -0.0011095175 -0.002987325 0.00055289092 -13.454213 0 1331800 -13.454213 -13.454213 2.7872973e-05 0.00052395583 -0.00038309006 -5.7246849e-05 -13.454213 0 1331900 -13.454213 -13.454213 1.3029182e-08 -2.8563372e-06 3.7452784e-06 -8.498536e-07 -13.454213 0 1332000 -13.454213 -13.454213 -5.2844246e-08 -7.7591057e-08 -3.9999426e-08 -4.0942254e-08 -13.454213 0 1332081 -13.454213 -13.454213 -3.7094575e-11 7.6042582e-11 -1.1280579e-10 -7.4520521e-11 -13.454213 0 Loop time of 6.55237 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4540640744 -13.4542132884 -13.4542132884 Force two-norm initial, final = 0.054192 7.10563e-13 Force max component initial, final = 0.0528674 3.66293e-13 Final line search alpha, max atom move = 1 3.66293e-13 Iterations, force evaluations = 1021 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3423 | 6.3423 | 6.3423 | 0.0 | 96.79 Neigh | 0.019522 | 0.019522 | 0.019522 | 0.0 | 0.30 Comm | 0.048164 | 0.048164 | 0.048164 | 0.0 | 0.74 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.02 Other | | 0.141 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332081 -13.446016 -13.446016 12.953809 -2.8969851 2.3317679 39.426645 -13.446016 0 1332100 -13.446692 -13.446692 -0.30957965 -1.0076493 -0.20107946 0.27998982 -13.446692 0 1332200 -13.446771 -13.446771 0.27812328 0.78658065 -0.36326847 0.41105768 -13.446771 0 1332300 -13.446776 -13.446776 -0.0086440756 -0.37178555 0.50549096 -0.15963764 -13.446776 0 1332400 -13.446777 -13.446777 -0.061982613 -0.0034055476 -0.16127075 -0.02127154 -13.446777 0 1332500 -13.446778 -13.446778 -0.011605486 -0.096734765 0.041076539 0.020841767 -13.446778 0 1332600 -13.446778 -13.446778 -0.026446811 0.0052036109 -0.016434043 -0.068110002 -13.446778 0 1332700 -13.446778 -13.446778 -0.0034979159 0.00069784686 0.0017918242 -0.012983419 -13.446778 0 1332780 -13.446778 -13.446778 0.00025975756 0.00038152516 0.0004394817 -4.1734165e-05 -13.446778 0 Loop time of 4.5327 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 = -13.4460164374 -13.4467776626 -13.4467776626 Force two-norm initial, final = 0.131096 2.02263e-06 Force max component initial, final = 0.128026 1.42765e-06 Final line search alpha, max atom move = 1 1.42765e-06 Iterations, force evaluations = 699 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3715 | 4.3715 | 4.3715 | 0.0 | 96.44 Neigh | 0.028447 | 0.028447 | 0.028447 | 0.0 | 0.63 Comm | 0.034322 | 0.034322 | 0.034322 | 0.0 | 0.76 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.02 Other | | 0.09747 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1332780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332780 -13.439666 -13.439666 11.281542 -3.0327595 1.9385795 34.938806 -13.439666 0 1332800 -13.440195 -13.440195 0.51826087 0.51052398 0.82039643 0.2238622 -13.440195 0 1332900 -13.440262 -13.440262 0.02206781 0.10959897 -0.35275265 0.3093571 -13.440262 0 1333000 -13.440262 -13.440262 -0.017678821 0.0068033246 -0.045627032 -0.014212755 -13.440262 0 1333100 -13.440262 -13.440262 -0.007160029 -0.019366525 -0.00037178984 -0.0017417722 -13.440262 0 1333200 -13.440262 -13.440262 4.7194463e-05 0.00014072766 0.0001749183 -0.00017406257 -13.440262 0 1333300 -13.440262 -13.440262 9.1476916e-05 9.8665185e-05 9.2632587e-05 8.3132976e-05 -13.440262 0 1333340 -13.440262 -13.440262 -0.00015093366 -0.00017321181 -0.00016176263 -0.00011782655 -13.440262 0 Loop time of 3.61177 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4396661034 -13.4402623157 -13.4402623157 Force two-norm initial, final = 0.116274 8.6203e-07 Force max component initial, final = 0.113505 5.62978e-07 Final line search alpha, max atom move = 1 5.62978e-07 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4818 | 3.4818 | 3.4818 | 0.0 | 96.40 Neigh | 0.023155 | 0.023155 | 0.023155 | 0.0 | 0.64 Comm | 0.02762 | 0.02762 | 0.02762 | 0.0 | 0.76 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.02 Other | | 0.07839 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1333340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333340 -13.434346 -13.434346 9.5522185 -2.7241257 1.6955527 29.685229 -13.434346 0 1333400 -13.434763 -13.434763 -0.21029406 -0.67165325 0.26080997 -0.22003889 -13.434763 0 1333500 -13.434778 -13.434778 0.028259231 0.21411573 0.037203578 -0.16654161 -13.434778 0 1333600 -13.434778 -13.434778 -0.0011367172 -0.02263838 -0.0028029893 0.022031217 -13.434778 0 1333700 -13.434778 -13.434778 0.0003895011 0.00043350643 0.00062497797 0.00011001888 -13.434778 0 1333731 -13.434778 -13.434778 8.8589291e-05 -0.00012016185 0.00030166416 8.4265566e-05 -13.434778 0 Loop time of 2.5023 on 1 procs for 391 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4343458309 -13.4347778416 -13.4347778416 Force two-norm initial, final = 0.0988384 1.48061e-06 Force max component initial, final = 0.0964772 9.80724e-07 Final line search alpha, max atom move = 0.5 4.90362e-07 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4063 | 2.4063 | 2.4063 | 0.0 | 96.16 Neigh | 0.022973 | 0.022973 | 0.022973 | 0.0 | 0.92 Comm | 0.019304 | 0.019304 | 0.019304 | 0.0 | 0.77 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.02 Other | | 0.05321 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1333731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333731 -13.430076 -13.430076 7.6024318 -2.4074694 1.3602291 23.854536 -13.430076 0 1333800 -13.430355 -13.430355 -0.34148297 -0.32041452 -0.86479493 0.16076054 -13.430355 0 1333900 -13.43036 -13.43036 0.0065633811 0.055905432 0.016711532 -0.052926821 -13.43036 0 1334000 -13.43036 -13.43036 -0.015931582 0.046228619 -0.03292176 -0.061101607 -13.43036 0 1334100 -13.43036 -13.43036 -0.00073394137 0.0055849137 -0.0084476311 0.0006608933 -13.43036 0 1334200 -13.43036 -13.43036 0.00021620636 0.00095801488 -0.00038848148 7.9085679e-05 -13.43036 0 1334300 -13.43036 -13.43036 -0.00058375845 -0.00039143815 -0.00071750591 -0.00064233129 -13.43036 0 1334400 -13.43036 -13.43036 0.0010484698 0.0017202008 0.00065751303 0.00076769552 -13.43036 0 1334437 -13.43036 -13.43036 -1.2765261e-06 -9.8276065e-07 -3.4489854e-07 -2.501919e-06 -13.43036 0 Loop time of 4.44915 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4300761559 -13.4303601085 -13.4303601085 Force two-norm initial, final = 0.0795101 2.15184e-07 Force max component initial, final = 0.0775551 5.1904e-08 Final line search alpha, max atom move = 0.5 2.5952e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3036 | 4.3036 | 4.3036 | 0.0 | 96.73 Neigh | 0.017438 | 0.017438 | 0.017438 | 0.0 | 0.39 Comm | 0.032932 | 0.032932 | 0.032932 | 0.0 | 0.74 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.02 Other | | 0.09427 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 1334437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334437 -13.426834 -13.426834 5.803702 -1.8646585 1.0299962 18.245768 -13.426834 0 1334500 -13.426998 -13.426998 -0.20798709 -0.41536099 1.1153133 -1.3239136 -13.426998 0 1334600 -13.427001 -13.427001 0.0041904896 0.022870914 -0.017207216 0.0069077699 -13.427001 0 1334700 -13.427001 -13.427001 -0.015744764 -0.016791721 -0.01238443 -0.018058141 -13.427001 0 1334800 -13.427001 -13.427001 0.0033785864 0.022861887 -0.0024931031 -0.010233025 -13.427001 0 1334900 -13.427001 -13.427001 0.00028749531 0.00048636885 0.00034814103 2.7976057e-05 -13.427001 0 1335000 -13.427001 -13.427001 0.0011220532 0.0021590974 0.00065165589 0.00055540627 -13.427001 0 1335100 -13.427001 -13.427001 3.252704e-06 1.6545172e-05 1.5307057e-06 -8.317766e-06 -13.427001 0 1335200 -13.427001 -13.427001 -9.0624213e-07 -2.8284109e-07 -1.5667366e-06 -8.691487e-07 -13.427001 0 1335204 -13.427001 -13.427001 -2.3376157e-06 -9.340951e-07 -3.6836518e-06 -2.3951002e-06 -13.427001 0 Loop time of 4.89486 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.426834019 -13.4270007581 -13.4270007581 Force two-norm initial, final = 0.0608107 1.4653e-08 Force max component initial, final = 0.0593375 1.19822e-08 Final line search alpha, max atom move = 1 1.19822e-08 Iterations, force evaluations = 767 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7357 | 4.7357 | 4.7357 | 0.0 | 96.75 Neigh | 0.015768 | 0.015768 | 0.015768 | 0.0 | 0.32 Comm | 0.036469 | 0.036469 | 0.036469 | 0.0 | 0.75 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.02 Other | | 0.1059 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 1335204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335204 -13.424603 -13.424603 4.0461619 -1.2685698 0.71592379 12.691132 -13.424603 0 1335300 -13.424683 -13.424683 -0.03777884 -0.056990493 -0.031099 -0.025247029 -13.424683 0 1335400 -13.424683 -13.424683 0.0020507646 0.0042792622 -0.00053624708 0.0024092788 -13.424683 0 1335500 -13.424683 -13.424683 -6.1462074e-05 0.003354115 -0.002755798 -0.00078270321 -13.424683 0 1335600 -13.424683 -13.424683 0.00060172775 -0.00068527109 0.0028602682 -0.0003698138 -13.424683 0 1335700 -13.424683 -13.424683 1.8544255e-06 4.4203647e-05 -3.5467887e-06 -3.5093582e-05 -13.424683 0 1335800 -13.424683 -13.424683 2.4194574e-06 6.9409911e-06 -9.0687209e-07 1.224253e-06 -13.424683 0 1335874 -13.424683 -13.424683 1.054951e-08 -5.1646045e-08 1.6507685e-07 -8.1782272e-08 -13.424683 0 Loop time of 4.3426 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4246025881 -13.4246833532 -13.4246833532 Force two-norm initial, final = 0.0422746 6.33222e-10 Force max component initial, final = 0.0412826 5.37055e-10 Final line search alpha, max atom move = 1 5.37055e-10 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2074 | 4.2074 | 4.2074 | 0.0 | 96.89 Neigh | 0.0087707 | 0.0087707 | 0.0087707 | 0.0 | 0.20 Comm | 0.031714 | 0.031714 | 0.031714 | 0.0 | 0.73 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.02 Other | | 0.09379 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335874 -13.423369 -13.423369 2.1290048 -0.89185303 0.36856699 6.9103003 -13.423369 0 1335900 -13.423391 -13.423391 -0.020224616 -0.11432521 0.21929815 -0.1656468 -13.423391 0 1336000 -13.423393 -13.423393 -0.031181235 -0.095680554 -0.066894309 0.069031158 -13.423393 0 1336100 -13.423394 -13.423394 0.011222972 0.017131151 0.011468132 0.0050696334 -13.423394 0 1336200 -13.423394 -13.423394 0.027841207 0.03576578 0.035141635 0.012616205 -13.423394 0 1336300 -13.423394 -13.423394 -0.0032217342 0.0029821981 -0.0067484429 -0.0058989578 -13.423394 0 1336400 -13.423394 -13.423394 -0.0017266917 -0.00094686381 -0.00031267186 -0.0039205395 -13.423394 0 1336500 -13.423394 -13.423394 -0.001013672 -0.0016847104 0.00043121636 -0.0017875218 -13.423394 0 1336580 -13.423394 -13.423394 -2.4241382e-07 8.7992361e-08 -7.2555184e-08 -7.4267864e-07 -13.423394 0 Loop time of 4.47665 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4233692735 -13.4233941214 -13.4233941214 Force two-norm initial, final = 0.0231017 2.91946e-07 Force max component initial, final = 0.022482 6.13344e-08 Final line search alpha, max atom move = 0.5 3.06672e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3391 | 4.3391 | 4.3391 | 0.0 | 96.93 Neigh | 0.0071442 | 0.0071442 | 0.0071442 | 0.0 | 0.16 Comm | 0.032958 | 0.032958 | 0.032958 | 0.0 | 0.74 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.02 Other | | 0.09659 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1336580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336580 -13.423112 -13.423112 0.62220547 0.071580003 0.1639188 1.6311176 -13.423112 0 1336600 -13.423113 -13.423113 0.12721256 -0.079501116 0.25904532 0.20209347 -13.423113 0 1336700 -13.423113 -13.423113 0.0058473786 0.0079408058 -0.0053550505 0.014956381 -13.423113 0 1336800 -13.423113 -13.423113 0.00011808642 0.00010457561 6.7144701e-05 0.00018253896 -13.423113 0 1336874 -13.423113 -13.423113 4.0169509e-05 -2.7535644e-06 0.00014624368 -2.2981587e-05 -13.423113 0 Loop time of 1.89347 on 1 procs for 294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4231116115 -13.4231129413 -13.4231129413 Force two-norm initial, final = 0.00542529 4.84119e-07 Force max component initial, final = 0.00530716 4.75843e-07 Final line search alpha, max atom move = 1 4.75843e-07 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8368 | 1.8368 | 1.8368 | 0.0 | 97.01 Neigh | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.08 Comm | 0.0138 | 0.0138 | 0.0138 | 0.0 | 0.73 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.02 Other | | 0.04093 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1336874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336874 -13.423827 -13.423827 -1.2919028 0.21913548 -0.23459223 -3.8602516 -13.423827 0 1336900 -13.423834 -13.423834 -0.039825191 -0.19114425 -0.034134954 0.10580363 -13.423834 0 1337000 -13.423835 -13.423835 0.062757538 -0.030039892 0.15854222 0.059770285 -13.423835 0 1337100 -13.423835 -13.423835 -0.00025722462 -0.0037081837 0.0024083711 0.00052813866 -13.423835 0 1337200 -13.423835 -13.423835 -0.0065648323 -0.0063484381 -0.0089305803 -0.0044154786 -13.423835 0 1337300 -13.423835 -13.423835 0.00012873355 0.00041211222 0.00081956527 -0.00084547685 -13.423835 0 1337400 -13.423835 -13.423835 -5.2168241e-05 -5.5587315e-05 -4.6123209e-05 -5.4794199e-05 -13.423835 0 1337500 -13.423835 -13.423835 1.7095009e-06 3.4747345e-06 -1.2275301e-06 2.8812984e-06 -13.423835 0 1337580 -13.423835 -13.423835 -9.534724e-10 -4.3286805e-09 2.8698199e-10 1.1812813e-09 -13.423835 0 Loop time of 4.57265 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4238268948 -13.4238345901 -13.4238345901 Force two-norm initial, final = 0.0128151 7.12307e-10 Force max component initial, final = 0.0125604 1.67728e-10 Final line search alpha, max atom move = 0.5 8.38639e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4386 | 4.4386 | 4.4386 | 0.0 | 97.07 Neigh | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.04 Comm | 0.033139 | 0.033139 | 0.033139 | 0.0 | 0.72 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.02 Other | | 0.09841 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1337580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337580 -13.425529 -13.425529 -2.751832 1.0779811 -0.44972807 -8.883749 -13.425529 0 1337600 -13.425568 -13.425568 -0.14542063 -0.19917256 -0.16265415 -0.074435194 -13.425568 0 1337700 -13.425571 -13.425571 0.0044615472 0.13743224 -0.074236494 -0.0498111 -13.425571 0 1337800 -13.425571 -13.425571 -0.039920729 0.01361751 0.0019130481 -0.13529274 -13.425571 0 1337900 -13.425572 -13.425572 0.013855835 -0.020295657 0.14163057 -0.079767403 -13.425572 0 1338000 -13.425572 -13.425572 0.0075586114 0.02264395 -0.00035237472 0.00038425929 -13.425572 0 1338100 -13.425572 -13.425572 -0.0014559448 -0.0058015212 0.00027098008 0.0011627067 -13.425572 0 1338200 -13.425572 -13.425572 5.3198157e-06 2.3402681e-05 1.313224e-06 -8.7564577e-06 -13.425572 0 1338300 -13.425572 -13.425572 -2.274896e-08 -6.213034e-07 4.1557902e-07 1.374775e-07 -13.425572 0 1338398 -13.425572 -13.425572 -1.0432033e-08 -1.2500484e-07 5.6176264e-08 3.7532481e-08 -13.425572 0 Loop time of 5.19995 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4255289913 -13.4255719219 -13.4255719219 Force two-norm initial, final = 0.0296607 5.30546e-10 Force max component initial, final = 0.0289041 4.06662e-10 Final line search alpha, max atom move = 1 4.06662e-10 Iterations, force evaluations = 818 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0423 | 5.0423 | 5.0423 | 0.0 | 96.97 Neigh | 0.0066822 | 0.0066822 | 0.0066822 | 0.0 | 0.13 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 0.73 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.02 Other | | 0.1118 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338398 -13.428226 -13.428226 -4.419062 1.4116125 -0.77094054 -13.897858 -13.428226 0 1338400 -13.428232 -13.428232 -1.3427283 -1.7436419 -1.7527525 -0.53179045 -13.428232 0 1338500 -13.428333 -13.428333 0.098563655 0.13828997 0.010651212 0.14674978 -13.428333 0 1338600 -13.428334 -13.428334 -0.014555214 -0.023561281 -0.050488236 0.030383873 -13.428334 0 1338659 -13.428334 -13.428334 0.0017547275 0.0027479014 0.001525576 0.00099070496 -13.428334 0 Loop time of 1.67316 on 1 procs for 261 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 = -13.4282263277 -13.4283335842 -13.4283335842 Force two-norm initial, final = 0.0463159 1.16264e-05 Force max component initial, final = 0.0452127 8.93764e-06 Final line search alpha, max atom move = 1 8.93764e-06 Iterations, force evaluations = 261 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6169 | 1.6169 | 1.6169 | 0.0 | 96.64 Neigh | 0.0080681 | 0.0080681 | 0.0080681 | 0.0 | 0.48 Comm | 0.012386 | 0.012386 | 0.012386 | 0.0 | 0.74 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.02 Other | | 0.03538 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338659 -13.43194 -13.43194 -5.9804206 1.8357508 -1.0407807 -18.736232 -13.43194 0 1338700 -13.432124 -13.432124 -0.16104543 -0.4864766 -0.76543819 0.7687785 -13.432124 0 1338800 -13.432138 -13.432138 -0.020972626 0.11928705 0.0051722337 -0.18737716 -13.432138 0 1338900 -13.432139 -13.432139 -0.0032581587 0.013699703 -0.023800018 0.00032583927 -13.432139 0 1339000 -13.432139 -13.432139 -0.00081304688 0.002050473 -0.00058971335 -0.0038999003 -13.432139 0 1339046 -13.432139 -13.432139 -0.00023809452 4.7470079e-05 -0.00049606793 -0.00026568569 -13.432139 0 Loop time of 2.4852 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4319396057 -13.4321387766 -13.4321387766 Force two-norm initial, final = 0.0624183 2.2318e-06 Force max component initial, final = 0.0609413 1.61313e-06 Final line search alpha, max atom move = 0.5 8.06566e-07 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3934 | 2.3934 | 2.3934 | 0.0 | 96.31 Neigh | 0.019723 | 0.019723 | 0.019723 | 0.0 | 0.79 Comm | 0.019013 | 0.019013 | 0.019013 | 0.0 | 0.77 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.02 Other | | 0.05259 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1339046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339046 -13.43669 -13.43669 -7.4309778 2.1159542 -1.2004306 -23.208457 -13.43669 0 1339100 -13.436994 -13.436994 1.9726708 1.3823572 2.0401902 2.495465 -13.436994 0 1339200 -13.437006 -13.437006 0.27821131 0.26814355 0.15937104 0.40711933 -13.437006 0 1339300 -13.437006 -13.437006 -0.021775267 0.015205294 0.0031240964 -0.08365519 -13.437006 0 1339400 -13.437006 -13.437006 -0.098523375 -0.18118625 -0.029613357 -0.084770516 -13.437006 0 1339500 -13.437006 -13.437006 0.0077396031 -0.0027318557 0.0018450011 0.024105664 -13.437006 0 1339600 -13.437006 -13.437006 -0.00066602455 0.00044804297 0.0013975094 -0.0038436261 -13.437006 0 1339700 -13.437006 -13.437006 0.000414791 -0.0047955451 -0.0021012166 0.0081411347 -13.437006 0 1339800 -13.437006 -13.437006 -0.005566605 -0.013158404 -0.0057253163 0.0021839057 -13.437006 0 1339899 -13.437006 -13.437006 1.2844127e-05 -8.8052405e-07 -2.0116661e-05 5.9529565e-05 -13.437006 0 Loop time of 5.53507 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4366903342 -13.4370063907 -13.4370063907 Force two-norm initial, final = 0.0772684 2.2588e-07 Force max component initial, final = 0.0754682 1.93577e-07 Final line search alpha, max atom move = 1 1.93577e-07 Iterations, force evaluations = 853 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3352 | 5.3352 | 5.3352 | 0.0 | 96.39 Neigh | 0.037979 | 0.037979 | 0.037979 | 0.0 | 0.69 Comm | 0.0419 | 0.0419 | 0.0419 | 0.0 | 0.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.02 Other | | 0.1189 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1339899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339899 -13.442478 -13.442478 -8.9382057 2.3779888 -1.5570622 -27.635544 -13.442478 0 1339900 -13.442498 -13.442498 3.7924666 6.649172 5.0953191 -0.36709129 -13.442498 0 1340000 -13.442926 -13.442926 -1.7647358 -2.2469844 -0.72723542 -2.3199877 -13.442926 0 1340100 -13.442931 -13.442931 -0.019491896 0.0016463387 -0.036534056 -0.023587971 -13.442931 0 1340200 -13.442931 -13.442931 -0.0078639993 0.0077954654 0.010052916 -0.04144038 -13.442931 0 1340300 -13.442931 -13.442931 0.016510396 0.0099428436 -0.010202152 0.049790496 -13.442931 0 1340400 -13.442931 -13.442931 0.004613832 0.0098001834 0.0065072452 -0.0024659326 -13.442931 0 1340500 -13.442931 -13.442931 -0.004859512 -0.0042904159 -0.0030175259 -0.0072705942 -13.442931 0 1340566 -13.442931 -13.442931 0.00092443507 -0.00023087253 -0.0010556797 0.0040598575 -13.442931 0 Loop time of 4.2763 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 = -13.4424780442 -13.4429306398 -13.4429306398 Force two-norm initial, final = 0.0919677 1.39215e-05 Force max component initial, final = 0.0898349 1.31976e-05 Final line search alpha, max atom move = 1 1.31976e-05 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.116 | 4.116 | 4.116 | 0.0 | 96.25 Neigh | 0.034915 | 0.034915 | 0.034915 | 0.0 | 0.82 Comm | 0.032862 | 0.032862 | 0.032862 | 0.0 | 0.77 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.02 Other | | 0.09157 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1340566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340566 -13.44926 -13.44926 -10.188872 2.4348081 -1.770574 -31.23085 -13.44926 0 1340600 -13.449797 -13.449797 -0.8764683 0.00034823144 -1.125126 -1.5046272 -13.449797 0 1340700 -13.449848 -13.449848 -0.17752139 -0.53508006 -0.35351298 0.35602888 -13.449848 0 1340800 -13.449853 -13.449853 -0.25027346 -0.076706776 -0.28905659 -0.38505703 -13.449853 0 1340900 -13.449854 -13.449854 -0.11275616 -0.21369751 -0.031459789 -0.093111169 -13.449854 0 1341000 -13.449854 -13.449854 -0.047413097 -0.050971082 -0.040206006 -0.051062203 -13.449854 0 1341100 -13.449854 -13.449854 0.0019776514 0.00088824183 0.001412876 0.0036318364 -13.449854 0 1341200 -13.449854 -13.449854 0.00043786329 0.00063291109 4.5478597e-05 0.00063520018 -13.449854 0 1341282 -13.449854 -13.449854 7.7207081e-07 -2.2554108e-06 4.8032953e-07 4.0912937e-06 -13.449854 0 Loop time of 4.65924 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4492596908 -13.4498537853 -13.4498537853 Force two-norm initial, final = 0.103878 1.32503e-07 Force max component initial, final = 0.101484 2.85167e-08 Final line search alpha, max atom move = 0.5 1.42583e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4944 | 4.4944 | 4.4944 | 0.0 | 96.46 Neigh | 0.028577 | 0.028577 | 0.028577 | 0.0 | 0.61 Comm | 0.035037 | 0.035037 | 0.035037 | 0.0 | 0.75 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.02 Other | | 0.1003 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 32 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 : 1341282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341282 -13.456882 -13.456882 -11.326066 2.3052266 -1.9044725 -34.378952 -13.456882 0 1341300 -13.457497 -13.457497 0.65327802 0.44031098 -0.36196508 1.8814882 -13.457497 0 1341400 -13.457599 -13.457599 0.035608317 0.1122905 0.15612082 -0.16158636 -13.457599 0 1341500 -13.457602 -13.457602 -0.20016255 -0.17940632 -0.23226018 -0.18882113 -13.457602 0 1341600 -13.457603 -13.457603 -0.060723005 -0.01052449 -0.03831194 -0.13333259 -13.457603 0 1341700 -13.457604 -13.457604 -0.19076156 -0.3439444 -0.0014062199 -0.22693405 -13.457604 0 1341800 -13.457604 -13.457604 0.0061337293 0.013463728 -0.025444996 0.030382456 -13.457604 0 1341900 -13.457604 -13.457604 0.021162518 0.045785329 0.011409225 0.0062930016 -13.457604 0 1342000 -13.457604 -13.457604 -0.012880737 -0.0062778674 -0.0058373737 -0.02652697 -13.457604 0 1342100 -13.457604 -13.457604 -0.0029020745 -0.0057839819 -0.00029143385 -0.0026308076 -13.457604 0 1342200 -13.457604 -13.457604 -1.0374089e-05 2.0819016e-06 -4.8662929e-06 -2.8337874e-05 -13.457604 0 1342300 -13.457604 -13.457604 -7.5126913e-07 -8.4133007e-07 -1.1946143e-06 -2.1786307e-07 -13.457604 0 1342348 -13.457604 -13.457604 -1.7873182e-08 -1.6146632e-08 -1.9618283e-08 -1.785463e-08 -13.457604 0 Loop time of 7.02723 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.456882461 -13.4576042908 -13.4576042908 Force two-norm initial, final = 0.114203 9.88489e-10 Force max component initial, final = 0.111665 1.76499e-10 Final line search alpha, max atom move = 0.5 8.82496e-11 Iterations, force evaluations = 1066 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7953 | 6.7953 | 6.7953 | 0.0 | 96.70 Neigh | 0.028334 | 0.028334 | 0.028334 | 0.0 | 0.40 Comm | 0.05188 | 0.05188 | 0.05188 | 0.0 | 0.74 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.02 Other | | 0.1503 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 30 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 : 1342348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342348 -13.465031 -13.465031 -11.921605 1.8020002 -1.9948077 -35.572008 -13.465031 0 1342400 -13.46579 -13.46579 -0.91884573 -1.1243366 1.1068506 -2.7390512 -13.46579 0 1342500 -13.465817 -13.465817 -0.083991537 -0.094221839 -0.10734866 -0.050404113 -13.465817 0 1342600 -13.465817 -13.465817 -0.037254269 0.0057786134 0.034222364 -0.15176378 -13.465817 0 1342700 -13.465817 -13.465817 -0.00013646461 0.004740382 -0.0015150159 -0.0036347599 -13.465817 0 1342800 -13.465817 -13.465817 -0.0023356177 -0.010103555 0.0036615013 -0.00056479989 -13.465817 0 1342888 -13.465817 -13.465817 1.505571e-05 -1.0382938e-05 -0.00021803826 0.00027358833 -13.465817 0 Loop time of 3.46285 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 = -13.4650314 -13.4658172346 -13.4658172346 Force two-norm initial, final = 0.118055 1.22551e-06 Force max component initial, final = 0.115487 8.88271e-07 Final line search alpha, max atom move = 1 8.88271e-07 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3389 | 3.3389 | 3.3389 | 0.0 | 96.42 Neigh | 0.022858 | 0.022858 | 0.022858 | 0.0 | 0.66 Comm | 0.026174 | 0.026174 | 0.026174 | 0.0 | 0.76 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.02 Other | | 0.0742 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 25 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 : 1342888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342888 -13.473098 -13.473098 -11.383884 1.2293698 -1.6810879 -33.699932 -13.473098 0 1342900 -13.473684 -13.473684 0.86611315 1.089997 0.75171358 0.75662883 -13.473684 0 1343000 -13.473824 -13.473824 -0.043613033 0.011814474 -0.12887963 -0.013773946 -13.473824 0 1343100 -13.473825 -13.473825 -0.019145241 -0.029471462 -0.012185375 -0.015778887 -13.473825 0 1343200 -13.473825 -13.473825 0.0095880156 -0.010016134 -0.015749228 0.054529409 -13.473825 0 1343300 -13.473825 -13.473825 0.0072780538 0.005877884 0.001949734 0.014006544 -13.473825 0 1343400 -13.473825 -13.473825 0.00095615348 0.00066872479 -0.0061468196 0.0083465552 -13.473825 0 1343500 -13.473825 -13.473825 -0.001849981 -0.0045805994 -0.0062327905 0.0052634469 -13.473825 0 1343600 -13.473825 -13.473825 -8.2488906e-05 -0.00010753846 -6.5753303e-05 -7.4174958e-05 -13.473825 0 1343619 -13.473825 -13.473825 1.1629964e-07 -2.317874e-05 2.8359163e-05 -4.8315248e-06 -13.473825 0 Loop time of 4.77476 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4730979843 -13.4738246686 -13.4738246686 Force two-norm initial, final = 0.11179 2.86129e-07 Force max component initial, final = 0.109357 9.19909e-08 Final line search alpha, max atom move = 0.5 4.59954e-08 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6053 | 4.6053 | 4.6053 | 0.0 | 96.45 Neigh | 0.029373 | 0.029373 | 0.029373 | 0.0 | 0.62 Comm | 0.036584 | 0.036584 | 0.036584 | 0.0 | 0.77 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.02 Other | | 0.1025 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 32 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 : 1343619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343619 -13.480114 -13.480114 -9.6354125 0.47156941 -0.96123229 -28.416575 -13.480114 0 1343700 -13.480627 -13.480627 2.4236266 4.362872 2.2217856 0.68622224 -13.480627 0 1343800 -13.480632 -13.480632 -0.023015914 -0.018579385 -0.067280912 0.016812555 -13.480632 0 1343900 -13.480632 -13.480632 -0.074976514 -0.083907817 -0.0023634476 -0.13865828 -13.480632 0 1344000 -13.480632 -13.480632 0.054970675 -0.043613789 -0.024063794 0.23258961 -13.480632 0 1344100 -13.480632 -13.480632 -0.0030192942 -0.01713975 -0.0064321923 0.014514059 -13.480632 0 1344200 -13.480632 -13.480632 -0.0039116383 -0.0024806758 -0.0074722269 -0.0017820122 -13.480632 0 1344300 -13.480632 -13.480632 -0.00054608937 -0.00027832973 -0.0004731212 -0.00088681718 -13.480632 0 1344400 -13.480632 -13.480632 0.00015319686 0.00014755502 0.00019637867 0.00011565689 -13.480632 0 1344500 -13.480632 -13.480632 -1.8749459e-07 -1.6551883e-07 -1.4064156e-07 -2.5632336e-07 -13.480632 0 1344580 -13.480632 -13.480632 -1.2116783e-10 -2.5476705e-10 -2.4252665e-10 1.3379022e-10 -13.480632 0 Loop time of 6.20107 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4801144669 -13.4806319925 -13.4806319925 Force two-norm initial, final = 0.0941675 2.07059e-12 Force max component initial, final = 0.0921715 8.25966e-13 Final line search alpha, max atom move = 1 8.25966e-13 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9887 | 5.9887 | 5.9887 | 0.0 | 96.57 Neigh | 0.034225 | 0.034225 | 0.034225 | 0.0 | 0.55 Comm | 0.045808 | 0.045808 | 0.045808 | 0.0 | 0.74 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.02 Other | | 0.1312 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 36 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 : 1344580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344580 -13.484825 -13.484825 -6.614002 -0.88010782 -0.00094157455 -18.960957 -13.484825 0 1344600 -13.485017 -13.485017 -0.83757002 -4.8719655 -0.62555912 2.9848146 -13.485017 0 1344700 -13.485045 -13.485045 0.14288836 -0.38687806 0.36198756 0.45355556 -13.485045 0 1344800 -13.485045 -13.485045 0.030259665 0.11258923 -0.025194874 0.0033846437 -13.485045 0 1344900 -13.485046 -13.485046 0.0099743675 0.0010040353 0.03037294 -0.0014538732 -13.485046 0 1345000 -13.485046 -13.485046 -0.0039698664 -0.0037910028 -0.0010163909 -0.0071022056 -13.485046 0 1345100 -13.485046 -13.485046 -0.0019373087 -0.0029039895 -0.0035573288 0.00064939219 -13.485046 0 1345200 -13.485046 -13.485046 0.00023461815 -0.00011478673 -1.4326212e-05 0.00083296739 -13.485046 0 1345286 -13.485046 -13.485046 -7.7031558e-09 -2.3042309e-07 1.2611889e-07 8.1194732e-08 -13.485046 0 Loop time of 4.65711 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4848253073 -13.485045537 -13.485045537 Force two-norm initial, final = 0.0628155 6.57195e-08 Force max component initial, final = 0.0614796 1.59909e-08 Final line search alpha, max atom move = 0.5 7.99544e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4951 | 4.4951 | 4.4951 | 0.0 | 96.52 Neigh | 0.027872 | 0.027872 | 0.027872 | 0.0 | 0.60 Comm | 0.034462 | 0.034462 | 0.034462 | 0.0 | 0.74 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.02 Other | | 0.09872 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 Neighbor list builds = 30 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 : 1345286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345286 -13.486125 -13.486125 -1.6278254 -1.8505027 1.6169533 -4.6499268 -13.486125 0 1345300 -13.486136 -13.486136 -0.14519518 -0.23630333 -0.23375085 0.034468634 -13.486136 0 1345400 -13.486138 -13.486138 -0.052879109 -0.018543236 -0.071701896 -0.068392195 -13.486138 0 1345500 -13.486138 -13.486138 0.0013262988 -0.0058235145 0.0046148076 0.0051876032 -13.486138 0 1345600 -13.486138 -13.486138 0.00031979944 0.00036780987 0.00016322289 0.00042836558 -13.486138 0 1345644 -13.486138 -13.486138 8.2750308e-07 -5.8514564e-05 5.7602895e-05 3.3941778e-06 -13.486138 0 Loop time of 2.3136 on 1 procs for 358 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4861247692 -13.486138049 -13.486138049 Force two-norm initial, final = 0.0173407 4.83468e-07 Force max component initial, final = 0.0150736 1.8968e-07 Final line search alpha, max atom move = 0.5 9.48399e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.242 | 2.242 | 2.242 | 0.0 | 96.91 Neigh | 0.0054753 | 0.0054753 | 0.0054753 | 0.0 | 0.24 Comm | 0.016717 | 0.016717 | 0.016717 | 0.0 | 0.72 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.02 Other | | 0.04882 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48307 ave 48307 max 48307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48307 Ave neighs/atom = 416.44 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 : 1345644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345644 -13.483718 -13.483718 3.7603822 -2.7895384 2.9881895 11.082496 -13.483718 0 1345700 -13.483786 -13.483786 -0.30110401 0.85300322 -1.1408867 -0.6154286 -13.483786 0 1345800 -13.483787 -13.483787 0.013899212 0.026923493 0.0029378445 0.011836299 -13.483787 0 1345900 -13.483787 -13.483787 -1.1426743e-05 -0.0002973651 -0.00044057459 0.00070365947 -13.483787 0 1346000 -13.483787 -13.483787 -6.5706267e-05 -6.5279357e-05 -6.1386826e-05 -7.0452617e-05 -13.483787 0 1346100 -13.483787 -13.483787 1.6841613e-05 1.1741912e-05 1.7044145e-05 2.1738783e-05 -13.483787 0 1346200 -13.483787 -13.483787 1.3146684e-07 1.2099016e-07 1.7276484e-07 1.0064553e-07 -13.483787 0 1346300 -13.483787 -13.483787 4.1623631e-11 1.8368255e-10 1.1917876e-10 -1.7799041e-10 -13.483787 0 1346315 -13.483787 -13.483787 -4.5106829e-11 -1.5731481e-10 -1.2668329e-10 1.4867761e-10 -13.483787 0 Loop time of 4.37001 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.483718353 -13.4837867822 -13.4837867822 Force two-norm initial, final = 0.0389785 1.12813e-12 Force max component initial, final = 0.035924 5.10053e-13 Final line search alpha, max atom move = 0.5 2.55026e-13 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.233 | 4.233 | 4.233 | 0.0 | 96.86 Neigh | 0.010942 | 0.010942 | 0.010942 | 0.0 | 0.25 Comm | 0.031789 | 0.031789 | 0.031789 | 0.0 | 0.73 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.02 Other | | 0.0934 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 1346315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346315 -13.478446 -13.478446 7.7854936 -4.1150847 3.9826019 23.488964 -13.478446 0 1346400 -13.478743 -13.478743 0.2051008 0.025887792 0.32856267 0.26085194 -13.478743 0 1346500 -13.478754 -13.478754 -0.017127836 -0.024480932 -0.01089832 -0.016004257 -13.478754 0 1346600 -13.478754 -13.478754 -0.048571943 -0.13352343 -0.061823684 0.049631283 -13.478754 0 1346700 -13.478754 -13.478754 -0.00070261144 -0.0018107758 -0.00089017105 0.00059311251 -13.478754 0 1346800 -13.478754 -13.478754 -0.002362261 -0.0029709923 -0.0071101962 0.0029944055 -13.478754 0 1346869 -13.478754 -13.478754 -0.0016871163 3.5791328e-05 -0.0025996359 -0.0024975043 -13.478754 0 Loop time of 3.61332 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.478445698 -13.4787542232 -13.4787542232 Force two-norm initial, final = 0.0799999 1.17846e-05 Force max component initial, final = 0.0761489 8.42919e-06 Final line search alpha, max atom move = 1 8.42919e-06 Iterations, force evaluations = 554 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4856 | 3.4856 | 3.4856 | 0.0 | 96.47 Neigh | 0.022087 | 0.022087 | 0.022087 | 0.0 | 0.61 Comm | 0.027008 | 0.027008 | 0.027008 | 0.0 | 0.75 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.02 Other | | 0.07784 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 1346869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346869 -13.471679 -13.471679 10.649548 -4.3250826 4.5847865 31.688942 -13.471679 0 1346900 -13.472169 -13.472169 8.2627931 6.9286779 6.6229716 11.23673 -13.472169 0 1347000 -13.472212 -13.472212 -0.25516407 0.40385614 -1.3258838 0.15653548 -13.472212 0 1347100 -13.472212 -13.472212 -0.027529574 0.071419026 -0.14951061 -0.0044971357 -13.472212 0 1347200 -13.472212 -13.472212 0.0022663267 0.0028114547 0.0029373363 0.0010501891 -13.472212 0 1347234 -13.472212 -13.472212 5.8112262e-07 -3.2624142e-05 3.1763715e-05 2.6037946e-06 -13.472212 0 Loop time of 2.42816 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4716785323 -13.472212144 -13.472212144 Force two-norm initial, final = 0.106928 7.12529e-07 Force max component initial, final = 0.102759 1.40713e-07 Final line search alpha, max atom move = 0.5 7.03566e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3304 | 2.3304 | 2.3304 | 0.0 | 95.97 Neigh | 0.026574 | 0.026574 | 0.026574 | 0.0 | 1.09 Comm | 0.018992 | 0.018992 | 0.018992 | 0.0 | 0.78 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.02 Other | | 0.05172 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1347234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347234 -13.464569 -13.464569 11.84364 -4.322835 4.5718269 35.281929 -13.464569 0 1347300 -13.465183 -13.465183 0.36263776 0.16147017 -0.35466804 1.2811112 -13.465183 0 1347400 -13.4652 -13.4652 0.02025047 0.099034829 0.10422412 -0.14250754 -13.4652 0 1347500 -13.4652 -13.4652 0.076851951 0.18709915 0.039233985 0.0042227172 -13.4652 0 1347600 -13.4652 -13.4652 -0.0092794965 0.0077896345 -0.025373412 -0.010254712 -13.4652 0 1347700 -13.4652 -13.4652 0.0044717712 0.0050216288 0.001860276 0.0065334088 -13.4652 0 1347800 -13.4652 -13.4652 -0.002192975 -0.0051448983 5.7158178e-05 -0.0014911849 -13.4652 0 1347900 -13.4652 -13.4652 0.00015324017 0.003023692 -0.0021206978 -0.00044327372 -13.4652 0 1348000 -13.4652 -13.4652 0.0014805343 0.001026958 0.0012151105 0.0021995345 -13.4652 0 1348100 -13.4652 -13.4652 2.5730963e-07 2.1456221e-07 8.6968856e-07 -3.1232189e-07 -13.4652 0 1348200 -13.4652 -13.4652 1.1922583e-07 8.8629831e-07 1.2225683e-07 -6.5087766e-07 -13.4652 0 1348300 -13.4652 -13.4652 5.6088763e-11 1.2653863e-10 -2.2517109e-10 2.6689874e-10 -13.4652 0 1348400 -13.4652 -13.4652 -2.0128128e-11 -1.3112036e-11 -1.8351964e-10 1.3624729e-10 -13.4652 0 1348466 -13.4652 -13.4652 -5.1456161e-11 -1.0743708e-10 -8.0499704e-11 3.3568306e-11 -13.4652 0 Loop time of 8.01892 on 1 procs for 1232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4645693112 -13.465200456 -13.465200456 Force two-norm initial, final = 0.118551 4.82246e-13 Force max component initial, final = 0.114449 3.48691e-13 Final line search alpha, max atom move = 1 3.48691e-13 Iterations, force evaluations = 1232 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7568 | 7.7568 | 7.7568 | 0.0 | 96.73 Neigh | 0.028527 | 0.028527 | 0.028527 | 0.0 | 0.36 Comm | 0.059299 | 0.059299 | 0.059299 | 0.0 | 0.74 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.02 Other | | 0.1727 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1348466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348466 -13.457879 -13.457879 11.210166 -4.4527834 4.1741059 33.909176 -13.457879 0 1348500 -13.458417 -13.458417 -0.94550397 2.4787026 -3.6450808 -1.6701337 -13.458417 0 1348600 -13.458462 -13.458462 -0.03770429 0.27885776 0.00073587473 -0.3927065 -13.458462 0 1348700 -13.458464 -13.458464 -0.21010437 -0.38187217 -0.20937955 -0.039061398 -13.458464 0 1348800 -13.458465 -13.458465 -0.1402392 -0.14225674 -0.12300146 -0.1554594 -13.458465 0 1348900 -13.458466 -13.458466 0.00075469814 -0.00038834738 -0.0048867986 0.0075392404 -13.458466 0 1349000 -13.458466 -13.458466 0.00039133925 -0.0010079208 -0.00072841714 0.0029103557 -13.458466 0 1349100 -13.458466 -13.458466 2.4829424e-05 3.8270078e-05 4.3070387e-06 3.1911155e-05 -13.458466 0 1349172 -13.458466 -13.458466 -2.8655334e-09 -1.8391243e-08 6.7807385e-08 -5.8012742e-08 -13.458466 0 Loop time of 4.64194 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4578787997 -13.4584661237 -13.4584661237 Force two-norm initial, final = 0.114031 1.21567e-08 Force max component initial, final = 0.110039 2.9138e-09 Final line search alpha, max atom move = 0.5 1.4569e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4845 | 4.4845 | 4.4845 | 0.0 | 96.61 Neigh | 0.022172 | 0.022172 | 0.022172 | 0.0 | 0.48 Comm | 0.034645 | 0.034645 | 0.034645 | 0.0 | 0.75 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.02 Other | | 0.09974 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349172 -13.451958 -13.451958 10.204619 -3.7872715 3.6350755 30.766052 -13.451958 0 1349200 -13.452394 -13.452394 -0.11268831 -1.9530178 -0.72724049 2.3421934 -13.452394 0 1349300 -13.452436 -13.452436 0.3186992 0.066158222 0.21109974 0.67883964 -13.452436 0 1349400 -13.452437 -13.452437 -0.12117296 -0.064418945 -0.1958149 -0.10328504 -13.452437 0 1349500 -13.452437 -13.452437 -0.05674908 -0.079865605 0.023396079 -0.11377771 -13.452437 0 1349600 -13.452437 -13.452437 -0.010581801 -0.019247981 -0.0045828287 -0.0079145935 -13.452437 0 1349700 -13.452437 -13.452437 0.0012292266 0.0012446235 -0.00021771663 0.002660773 -13.452437 0 1349800 -13.452437 -13.452437 5.7697001e-05 -0.001290556 0.0013876507 7.5996325e-05 -13.452437 0 1349900 -13.452437 -13.452437 1.4724934e-05 -4.4335335e-05 3.3277989e-05 5.5232147e-05 -13.452437 0 1349908 -13.452437 -13.452437 2.5560895e-07 6.17864e-07 1.4278771e-07 6.175157e-09 -13.452437 0 Loop time of 4.69318 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4519579111 -13.4524372686 -13.4524372686 Force two-norm initial, final = 0.103294 2.7945e-08 Force max component initial, final = 0.0998776 5.3906e-09 Final line search alpha, max atom move = 0.5 2.6953e-09 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5474 | 4.5474 | 4.5474 | 0.0 | 96.89 Neigh | 0.010623 | 0.010623 | 0.010623 | 0.0 | 0.23 Comm | 0.034585 | 0.034585 | 0.034585 | 0.0 | 0.74 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.02 Other | | 0.09964 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 1349908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349908 -13.446993 -13.446993 8.6961707 -3.172216 2.9882973 26.272431 -13.446993 0 1350000 -13.44734 -13.44734 -0.0089893543 0.009111706 0.012976889 -0.049056658 -13.44734 0 1350100 -13.447342 -13.447342 -0.041422221 0.018891918 -0.092960069 -0.050198513 -13.447342 0 1350200 -13.447342 -13.447342 0.0058592804 0.010522668 -0.0018243167 0.0088794893 -13.447342 0 1350300 -13.447342 -13.447342 5.1163136e-05 -0.00029261212 0.0029804323 -0.0025343307 -13.447342 0 1350400 -13.447342 -13.447342 -0.00040003926 -8.7922639e-05 0.001783171 -0.0028953661 -13.447342 0 1350500 -13.447342 -13.447342 -4.1016242e-05 0.0006518731 -0.00035176544 -0.00042315638 -13.447342 0 1350523 -13.447342 -13.447342 0.00011785324 4.0462847e-05 0.0003358126 -2.271572e-05 -13.447342 0 Loop time of 3.99323 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 = -13.4469934798 -13.4473421471 -13.4473421471 Force two-norm initial, final = 0.0881296 1.22841e-06 Force max component initial, final = 0.0853201 1.09086e-06 Final line search alpha, max atom move = 1 1.09086e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8562 | 3.8562 | 3.8562 | 0.0 | 96.57 Neigh | 0.02129 | 0.02129 | 0.02129 | 0.0 | 0.53 Comm | 0.029636 | 0.029636 | 0.029636 | 0.0 | 0.74 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.02 Other | | 0.08527 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1350523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350523 -13.443058 -13.443058 7.0948225 -2.5907007 2.3954889 21.479679 -13.443058 0 1350600 -13.443277 -13.443277 -0.10937467 -0.29641976 0.60087201 -0.63257626 -13.443277 0 1350700 -13.443284 -13.443284 0.39337048 0.50352505 0.07353197 0.60305443 -13.443284 0 1350800 -13.443285 -13.443285 -0.0066142296 -0.13024146 -0.080995102 0.19139387 -13.443285 0 1350900 -13.443285 -13.443285 8.5839213e-05 0.00015842084 -0.014961082 0.015060179 -13.443285 0 1351000 -13.443285 -13.443285 -0.020188056 -0.032147356 0.0068471292 -0.035263942 -13.443285 0 1351100 -13.443285 -13.443285 -0.0019859724 -0.0008479161 -0.00065851525 -0.004451486 -13.443285 0 1351200 -13.443285 -13.443285 -7.4514534e-05 -9.8387944e-05 -0.00010714172 -1.8013937e-05 -13.443285 0 1351300 -13.443285 -13.443285 2.2975507e-05 3.1016773e-05 2.6116674e-06 3.529808e-05 -13.443285 0 1351400 -13.443285 -13.443285 1.0677998e-09 -1.1363594e-10 4.3698393e-09 -1.052804e-09 -13.443285 0 1351500 -13.443285 -13.443285 -1.5034235e-10 -6.1797862e-11 -1.1151684e-10 -2.7771236e-10 -13.443285 0 1351520 -13.443285 -13.443285 -2.2296065e-11 -3.3530595e-11 -1.2039711e-11 -2.1317889e-11 -13.443285 0 Loop time of 6.41853 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4430577997 -13.4432849932 -13.4432849932 Force two-norm initial, final = 0.071979 1.82859e-13 Force max component initial, final = 0.0697774 1.08958e-13 Final line search alpha, max atom move = 1 1.08958e-13 Iterations, force evaluations = 997 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2224 | 6.2224 | 6.2224 | 0.0 | 96.94 Neigh | 0.012157 | 0.012157 | 0.012157 | 0.0 | 0.19 Comm | 0.046253 | 0.046253 | 0.046253 | 0.0 | 0.72 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.02 Other | | 0.1365 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1351520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351520 -13.440176 -13.440176 5.0380208 -1.9493168 1.6621217 15.401257 -13.440176 0 1351600 -13.440296 -13.440296 -0.11936435 -0.24151819 -0.48980615 0.3732313 -13.440296 0 1351700 -13.440298 -13.440298 0.090562853 0.094553943 0.081206085 0.095928529 -13.440298 0 1351800 -13.440299 -13.440299 -0.018933818 0.014587888 0.015628042 -0.087017383 -13.440299 0 1351900 -13.440299 -13.440299 0.00096661506 0.00034191045 0.0017558598 0.00080207497 -13.440299 0 1352000 -13.440299 -13.440299 0.0012757716 -0.0017793534 0.0047260697 0.00088059847 -13.440299 0 1352100 -13.440299 -13.440299 0.00043890252 -0.0082497475 0.001562233 0.008004222 -13.440299 0 1352200 -13.440299 -13.440299 -0.0041027855 -0.0010682651 -0.0065691471 -0.0046709443 -13.440299 0 1352300 -13.440299 -13.440299 0.006784145 0.0070944795 0.00070631398 0.012551642 -13.440299 0 1352400 -13.440299 -13.440299 0.0013966928 0.0021661894 0.0018112836 0.00021260527 -13.440299 0 1352500 -13.440299 -13.440299 0.00011851726 9.403211e-06 8.5486031e-05 0.00026066254 -13.440299 0 1352586 -13.440299 -13.440299 2.0665253e-05 2.5762691e-05 1.7648506e-05 1.8584564e-05 -13.440299 0 Loop time of 6.85646 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4401763306 -13.4402985701 -13.4402985701 Force two-norm initial, final = 0.0516688 3.59952e-07 Force max component initial, final = 0.0500445 8.37308e-08 Final line search alpha, max atom move = 0.5 4.18654e-08 Iterations, force evaluations = 1066 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6431 | 6.6431 | 6.6431 | 0.0 | 96.89 Neigh | 0.014497 | 0.014497 | 0.014497 | 0.0 | 0.21 Comm | 0.050083 | 0.050083 | 0.050083 | 0.0 | 0.73 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.02 Other | | 0.1474 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1352586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352586 -13.43834 -13.43834 3.2320014 -1.2485705 1.1079234 9.8366512 -13.43834 0 1352600 -13.43838 -13.43838 0.28540887 0.45813992 0.29556684 0.10251984 -13.43838 0 1352700 -13.43839 -13.43839 0.021699782 0.12989715 -0.055276592 -0.0095212076 -13.43839 0 1352800 -13.43839 -13.43839 -0.028578605 -0.084445929 0.00012870377 -0.0014185886 -13.43839 0 1352900 -13.43839 -13.43839 -0.033753595 -0.050704895 -0.028600348 -0.021955542 -13.43839 0 1353000 -13.43839 -13.43839 0.00027667062 0.00032899292 0.00049121615 9.802774e-06 -13.43839 0 1353100 -13.43839 -13.43839 0.00061629624 0.00086887108 -0.0018014686 0.0027814862 -13.43839 0 1353200 -13.43839 -13.43839 -2.130559e-05 -2.2217128e-05 -1.6337319e-05 -2.5362322e-05 -13.43839 0 1353292 -13.43839 -13.43839 -1.3619535e-09 8.8950619e-09 -1.535762e-08 2.3766978e-09 -13.43839 0 Loop time of 4.48751 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4383400479 -13.4383904388 -13.4383904388 Force two-norm initial, final = 0.0330147 4.30402e-09 Force max component initial, final = 0.0319691 1.04515e-09 Final line search alpha, max atom move = 0.5 5.22574e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.345 | 4.345 | 4.345 | 0.0 | 96.82 Neigh | 0.01154 | 0.01154 | 0.01154 | 0.0 | 0.26 Comm | 0.03323 | 0.03323 | 0.03323 | 0.0 | 0.74 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.09683 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1353292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353292 -13.437551 -13.437551 1.3488396 -0.58879502 0.42599708 4.2093168 -13.437551 0 1353300 -13.437558 -13.437558 -0.19261352 0.39882684 -0.70081717 -0.27585021 -13.437558 0 1353400 -13.437561 -13.437561 0.075043397 0.017220788 0.039581958 0.16832745 -13.437561 0 1353500 -13.437561 -13.437561 0.0021496189 -0.0089229813 -0.017278936 0.032650774 -13.437561 0 1353600 -13.437561 -13.437561 0.018362064 0.034874521 0.0075200366 0.012691634 -13.437561 0 1353700 -13.437561 -13.437561 -0.0030862108 -0.006001218 -0.0017219396 -0.0015354748 -13.437561 0 1353800 -13.437561 -13.437561 -0.00015687896 -0.00021813573 -5.4094446e-05 -0.00019840671 -13.437561 0 1353900 -13.437561 -13.437561 6.3124026e-08 -4.6661389e-09 7.3733909e-07 -5.4330087e-07 -13.437561 0 1353982 -13.437561 -13.437561 -2.5331119e-08 -2.4886048e-08 -3.0112964e-08 -2.0994344e-08 -13.437561 0 Loop time of 4.53035 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4375513888 -13.4375609158 -13.4375609158 Force two-norm initial, final = 0.0141414 1.84227e-10 Force max component initial, final = 0.013682 9.78844e-11 Final line search alpha, max atom move = 1 9.78844e-11 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3949 | 4.3949 | 4.3949 | 0.0 | 97.01 Neigh | 0.0034029 | 0.0034029 | 0.0034029 | 0.0 | 0.08 Comm | 0.032724 | 0.032724 | 0.032724 | 0.0 | 0.72 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.02 Other | | 0.09839 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1353982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353982 -13.437799 -13.437799 -0.3470812 0.21243233 -0.12357795 -1.130098 -13.437799 0 1354000 -13.4378 -13.4378 -0.20181744 -0.18647264 0.035223639 -0.45420332 -13.4378 0 1354100 -13.4378 -13.4378 0.0053250274 -0.0047543146 0.0091284407 0.011600956 -13.4378 0 1354200 -13.4378 -13.4378 0.00027985827 0.00011883184 -0.0008031808 0.0015239238 -13.4378 0 1354300 -13.4378 -13.4378 2.6398196e-05 0.00022800161 -0.00011578549 -3.3021536e-05 -13.4378 0 1354337 -13.4378 -13.4378 -1.9335304e-06 -1.1645879e-06 -2.4341973e-06 -2.2018059e-06 -13.4378 0 Loop time of 2.31271 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4377994927 -13.4378002022 -13.4378002022 Force two-norm initial, final = 0.00382918 3.46161e-07 Force max component initial, final = 0.00367348 6.22707e-08 Final line search alpha, max atom move = 0.5 3.11353e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2459 | 2.2459 | 2.2459 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 0.72 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Other | | 0.04978 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354337 -13.43909 -13.43909 -2.1742055 0.78487076 -0.71167062 -6.5958168 -13.43909 0 1354400 -13.439113 -13.439113 -0.10120874 -0.028465353 0.090783928 -0.36594478 -13.439113 0 1354500 -13.439113 -13.439113 -0.032990714 -0.02957921 -0.040227646 -0.029165285 -13.439113 0 1354600 -13.439113 -13.439113 -0.0037960386 -0.0056278921 -0.0047232883 -0.0010369354 -13.439113 0 1354692 -13.439113 -13.439113 -3.361623e-06 -3.8718884e-06 -4.5067429e-06 -1.7062376e-06 -13.439113 0 Loop time of 2.28198 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4390900885 -13.4391132411 -13.4391132411 Force two-norm initial, final = 0.0220917 4.45856e-07 Force max component initial, final = 0.02144 8.36172e-08 Final line search alpha, max atom move = 0.5 4.18086e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.209 | 2.209 | 2.209 | 0.0 | 96.80 Neigh | 0.0067799 | 0.0067799 | 0.0067799 | 0.0 | 0.30 Comm | 0.016864 | 0.016864 | 0.016864 | 0.0 | 0.74 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.02 Other | | 0.04883 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1354692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354692 -13.441431 -13.441431 -3.7771227 1.4338838 -1.2121015 -11.55315 -13.441431 0 1354700 -13.441481 -13.441481 0.38893473 1.0770806 0.75173681 -0.66201324 -13.441481 0 1354800 -13.441503 -13.441503 0.59866659 1.2167684 -0.077902559 0.6571339 -13.441503 0 1354900 -13.441505 -13.441505 0.040024603 -0.267713 -0.0064947916 0.3942816 -13.441505 0 1355000 -13.441505 -13.441505 -0.055549402 -0.017553335 -0.028997286 -0.12009758 -13.441505 0 1355100 -13.441505 -13.441505 -0.029069033 -0.015734528 -0.013810695 -0.057661876 -13.441505 0 1355200 -13.441505 -13.441505 0.0083978442 -0.0046567571 0.010368618 0.019481672 -13.441505 0 1355300 -13.441505 -13.441505 -0.0031005075 -0.0056728266 0.0046899316 -0.0083186273 -13.441505 0 1355400 -13.441505 -13.441505 -7.524609e-06 0.00021495868 -0.00018027812 -5.7254387e-05 -13.441505 0 1355500 -13.441505 -13.441505 -9.6407174e-06 -0.00011554766 -8.7088462e-05 0.00017371397 -13.441505 0 1355507 -13.441505 -13.441505 0.000858037 0.00059745339 0.00052956009 0.0014470975 -13.441505 0 Loop time of 5.21997 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 = -13.4414307185 -13.4415053417 -13.4415053417 Force two-norm initial, final = 0.0387345 5.3918e-06 Force max component initial, final = 0.0375507 4.70346e-06 Final line search alpha, max atom move = 1 4.70346e-06 Iterations, force evaluations = 815 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0624 | 5.0624 | 5.0624 | 0.0 | 96.98 Neigh | 0.0071037 | 0.0071037 | 0.0071037 | 0.0 | 0.14 Comm | 0.037678 | 0.037678 | 0.037678 | 0.0 | 0.72 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.02 Other | | 0.1117 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 1355507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355507 -13.444819 -13.444819 -5.3826231 2.0321553 -1.7597704 -16.420254 -13.444819 0 1355600 -13.444971 -13.444971 0.027294026 -0.13439106 0.1596502 0.056622938 -13.444971 0 1355700 -13.444972 -13.444972 -0.045899924 0.11846917 -0.15388406 -0.10228489 -13.444972 0 1355800 -13.444972 -13.444972 0.027462495 0.067817936 -0.12639707 0.14096662 -13.444972 0 1355900 -13.444973 -13.444973 -0.016207203 -0.018257271 -0.03041055 4.6213025e-05 -13.444973 0 1356000 -13.444973 -13.444973 -0.00056978817 -0.00091996107 -0.00057740551 -0.00021199794 -13.444973 0 1356100 -13.444973 -13.444973 2.6261665e-05 3.1986571e-05 4.0118e-05 6.680424e-06 -13.444973 0 1356200 -13.444973 -13.444973 -8.6155381e-07 -7.2411033e-07 -8.1996353e-07 -1.0405876e-06 -13.444973 0 1356213 -13.444973 -13.444973 -2.3900217e-10 -3.1489575e-09 2.6915084e-09 -2.5955744e-10 -13.444973 0 Loop time of 4.57208 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4448186078 -13.4449725362 -13.4449725362 Force two-norm initial, final = 0.0550627 1.76479e-09 Force max component initial, final = 0.0533619 3.2538e-10 Final line search alpha, max atom move = 0.5 1.6269e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4242 | 4.4242 | 4.4242 | 0.0 | 96.77 Neigh | 0.015587 | 0.015587 | 0.015587 | 0.0 | 0.34 Comm | 0.033455 | 0.033455 | 0.033455 | 0.0 | 0.73 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.02 Other | | 0.09789 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1356213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356213 -13.449242 -13.449242 -6.8614319 2.6489892 -2.1554507 -21.077834 -13.449242 0 1356300 -13.449498 -13.449498 -0.20871477 -0.43295997 -0.489351 0.29616666 -13.449498 0 1356400 -13.449499 -13.449499 -0.047256467 -0.026480747 -0.073117351 -0.042171303 -13.449499 0 1356500 -13.449499 -13.449499 -0.0048344666 -0.005455325 0.00010655886 -0.0091546336 -13.449499 0 1356600 -13.449499 -13.449499 0.0025878599 -0.0017445034 -0.0038489499 0.013357033 -13.449499 0 1356700 -13.449499 -13.449499 0.0010872863 0.010099567 -0.0045702104 -0.0022674977 -13.449499 0 1356800 -13.449499 -13.449499 0.00086373711 -0.0039251128 0.007973502 -0.0014571779 -13.449499 0 1356900 -13.449499 -13.449499 0.00039953553 0.0036274517 -0.0021977303 -0.00023111486 -13.449499 0 1357000 -13.449499 -13.449499 -2.3640552e-05 0.00092957418 -0.00044560554 -0.0005548903 -13.449499 0 1357100 -13.449499 -13.449499 0.00067461423 -1.8758775e-05 0.0012943616 0.00074823981 -13.449499 0 1357200 -13.449499 -13.449499 -2.9378613e-05 -3.6657918e-05 -3.9508242e-05 -1.1969679e-05 -13.449499 0 1357270 -13.449499 -13.449499 1.0021814e-09 4.6629344e-09 1.9159082e-09 -3.5722985e-09 -13.449499 0 Loop time of 6.87923 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4492418173 -13.4494994854 -13.4494994854 Force two-norm initial, final = 0.070648 2.21105e-09 Force max component initial, final = 0.0684828 5.24643e-10 Final line search alpha, max atom move = 0.5 2.62322e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6591 | 6.6591 | 6.6591 | 0.0 | 96.80 Neigh | 0.022266 | 0.022266 | 0.022266 | 0.0 | 0.32 Comm | 0.050214 | 0.050214 | 0.050214 | 0.0 | 0.73 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.02 Other | | 0.1461 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1357270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357270 -13.454661 -13.454661 -8.3678348 2.7977458 -2.8751129 -25.026137 -13.454661 0 1357300 -13.455005 -13.455005 -0.3822089 -0.37183461 -0.2464034 -0.52838868 -13.455005 0 1357400 -13.455032 -13.455032 0.16846835 0.33678955 0.21280692 -0.044191414 -13.455032 0 1357500 -13.455033 -13.455033 0.021620399 0.00037955095 0.012670162 0.051811484 -13.455033 0 1357600 -13.455033 -13.455033 -0.032953917 -0.080356321 -0.069656521 0.051151092 -13.455033 0 1357700 -13.455033 -13.455033 -0.015570476 -0.049678259 0.0047574898 -0.0017906586 -13.455033 0 1357800 -13.455033 -13.455033 -0.0037000065 0.002418103 -0.0095177454 -0.0040003771 -13.455033 0 1357900 -13.455033 -13.455033 -0.0010554195 -0.0031436571 -0.00035893773 0.00033633631 -13.455033 0 1357979 -13.455033 -13.455033 1.2705202e-07 -4.0892253e-06 -1.0059691e-05 1.4530073e-05 -13.455033 0 Loop time of 4.6223 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4546605142 -13.4550331173 -13.4550331173 Force two-norm initial, final = 0.0838719 3.58054e-07 Force max component initial, final = 0.0812881 8.21086e-08 Final line search alpha, max atom move = 0.5 4.10543e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.458 | 4.458 | 4.458 | 0.0 | 96.45 Neigh | 0.029121 | 0.029121 | 0.029121 | 0.0 | 0.63 Comm | 0.035156 | 0.035156 | 0.035156 | 0.0 | 0.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.02 Other | | 0.09904 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1357979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357979 -13.460934 -13.460934 -9.3566307 3.3458091 -3.2923741 -28.123327 -13.460934 0 1358000 -13.461355 -13.461355 3.2148907 2.1316965 -0.58606658 8.0990422 -13.461355 0 1358100 -13.461416 -13.461416 0.37263911 0.35728408 0.68271191 0.077921343 -13.461416 0 1358200 -13.461416 -13.461416 -0.055939072 0.015346576 -0.16358939 -0.019574399 -13.461416 0 1358300 -13.461417 -13.461417 -0.078252591 -0.10929932 -0.12726863 0.0018101777 -13.461417 0 1358400 -13.461417 -13.461417 -0.0063781986 -0.017649383 -0.022996052 0.021510838 -13.461417 0 1358500 -13.461417 -13.461417 0.0024553162 0.0031247809 0.0030357809 0.0012053869 -13.461417 0 1358600 -13.461417 -13.461417 -3.0885963e-06 -1.0444782e-05 -7.7978433e-06 8.9768362e-06 -13.461417 0 1358700 -13.461417 -13.461417 -2.8693249e-05 -2.407972e-05 -3.2159074e-05 -2.9840953e-05 -13.461417 0 1358706 -13.461417 -13.461417 -1.5193126e-05 1.2314911e-05 -1.0971871e-05 -4.6922419e-05 -13.461417 0 Loop time of 4.7363 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4609342316 -13.4614167343 -13.4614167343 Force two-norm initial, final = 0.0943527 1.64065e-07 Force max component initial, final = 0.0913175 1.52364e-07 Final line search alpha, max atom move = 1 1.52364e-07 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5674 | 4.5674 | 4.5674 | 0.0 | 96.43 Neigh | 0.030387 | 0.030387 | 0.030387 | 0.0 | 0.64 Comm | 0.03587 | 0.03587 | 0.03587 | 0.0 | 0.76 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.02 Other | | 0.1017 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1358706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358706 -13.467787 -13.467787 -9.9915181 3.5659527 -3.6824579 -29.858049 -13.467787 0 1358800 -13.468337 -13.468337 0.063913739 0.041226433 0.08935735 0.061157434 -13.468337 0 1358900 -13.468341 -13.468341 -0.025336234 -0.041852355 -0.04229552 0.008139172 -13.468341 0 1359000 -13.468341 -13.468341 0.032157169 0.015985929 0.075022265 0.0054633143 -13.468341 0 1359100 -13.468341 -13.468341 0.0030117524 0.00024564066 0.0015730135 0.007216603 -13.468341 0 1359200 -13.468341 -13.468341 -0.0033729465 -0.0034592156 -0.001007314 -0.0056523099 -13.468341 0 1359299 -13.468341 -13.468341 -9.2335753e-05 -0.00051479694 0.00024075009 -2.9604122e-06 -13.468341 0 Loop time of 3.91192 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4677869166 -13.4683411222 -13.4683411222 Force two-norm initial, final = 0.100251 1.85119e-06 Force max component initial, final = 0.0969139 1.67009e-06 Final line search alpha, max atom move = 1 1.67009e-06 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7632 | 3.7632 | 3.7632 | 0.0 | 96.20 Neigh | 0.03445 | 0.03445 | 0.03445 | 0.0 | 0.88 Comm | 0.030109 | 0.030109 | 0.030109 | 0.0 | 0.77 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.02 Other | | 0.08344 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 1359299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359299 -13.47471 -13.47471 -10.116201 3.4627363 -3.9745543 -29.836786 -13.47471 0 1359300 -13.474733 -13.474733 4.2145376 8.0484093 5.0172044 -0.42200096 -13.474733 0 1359400 -13.475258 -13.475258 -0.085147849 -0.81587547 -0.09523735 0.65566928 -13.475258 0 1359500 -13.475259 -13.475259 0.012941102 0.035367336 0.0099638814 -0.0065079111 -13.475259 0 1359600 -13.475259 -13.475259 0.055535849 0.045074334 -0.0021912087 0.12372442 -13.475259 0 1359700 -13.475259 -13.475259 0.0050220684 0.0085375308 -0.0026284587 0.0091571331 -13.475259 0 1359800 -13.475259 -13.475259 0.019609191 0.024884266 0.0022408293 0.031702479 -13.475259 0 1359900 -13.475259 -13.475259 0.0072330135 0.0079382724 0.0078605572 0.005900211 -13.475259 0 1360000 -13.475259 -13.475259 0.0017583286 -0.0011933088 0.004950006 0.0015182886 -13.475259 0 1360100 -13.475259 -13.475259 0.0010143332 0.0012046832 -0.00021882522 0.0020571416 -13.475259 0 1360200 -13.475259 -13.475259 2.016277e-06 1.9792285e-05 -1.9883688e-05 6.1402336e-06 -13.475259 0 1360300 -13.475259 -13.475259 2.3897176e-06 4.6011808e-06 4.4505406e-07 2.122918e-06 -13.475259 0 1360355 -13.475259 -13.475259 1.5013876e-09 -6.4807915e-08 1.6189385e-08 5.3122693e-08 -13.475259 0 Loop time of 6.81406 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4747102986 -13.4752589994 -13.4752589994 Force two-norm initial, final = 0.100205 3.60767e-10 Force max component initial, final = 0.0968072 2.10163e-10 Final line search alpha, max atom move = 0.5 1.05081e-10 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5777 | 6.5777 | 6.5777 | 0.0 | 96.53 Neigh | 0.037992 | 0.037992 | 0.037992 | 0.0 | 0.56 Comm | 0.051339 | 0.051339 | 0.051339 | 0.0 | 0.75 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.02 Other | | 0.1456 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 Neighbor list builds = 40 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 : 1360355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360355 -13.480873 -13.480873 -8.4875068 3.6230832 -3.7955734 -25.29003 -13.480873 0 1360400 -13.481258 -13.481258 0.072241827 0.65173333 -0.66367139 0.22866354 -13.481258 0 1360500 -13.481277 -13.481277 0.15243895 0.21236037 0.47419108 -0.22923461 -13.481277 0 1360600 -13.481278 -13.481278 0.082793187 0.072517841 0.2754011 -0.099539381 -13.481278 0 1360700 -13.48128 -13.48128 0.009410091 0.23414995 -0.063937841 -0.14198184 -13.48128 0 1360800 -13.481282 -13.481282 -0.015430262 -0.0094426262 -0.019528412 -0.017319748 -13.481282 0 1360900 -13.481282 -13.481282 -0.0017967871 -0.0018422918 0.0036734234 -0.0072214929 -13.481282 0 1361000 -13.481282 -13.481282 4.2982176e-05 -0.00068534827 0.0021723293 -0.0013580345 -13.481282 0 1361100 -13.481282 -13.481282 0.00034069031 0.00028853718 0.00025932544 0.00047420831 -13.481282 0 1361200 -13.481282 -13.481282 -1.0942947e-05 5.6198221e-05 -0.00016870214 7.967508e-05 -13.481282 0 1361300 -13.481282 -13.481282 1.2463871e-06 1.7903482e-06 3.4289731e-05 -3.2340918e-05 -13.481282 0 1361400 -13.481282 -13.481282 3.9144662e-09 -4.1261575e-07 -4.0412364e-07 8.2848279e-07 -13.481282 0 1361412 -13.481282 -13.481282 -7.3621851e-10 -2.1008896e-09 -4.8180439e-10 3.7403847e-10 -13.481282 0 Loop time of 6.81685 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4808726517 -13.4812820921 -13.4812820921 Force two-norm initial, final = 0.0854747 1.34272e-09 Force max component initial, final = 0.0820237 3.11181e-10 Final line search alpha, max atom move = 0.5 1.5559e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5938 | 6.5938 | 6.5938 | 0.0 | 96.73 Neigh | 0.024581 | 0.024581 | 0.024581 | 0.0 | 0.36 Comm | 0.050575 | 0.050575 | 0.050575 | 0.0 | 0.74 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.02 Other | | 0.1465 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361412 -13.485081 -13.485081 -5.8504185 2.9933567 -3.4579933 -17.086619 -13.485081 0 1361500 -13.485262 -13.485262 -0.1404848 -1.2504285 0.13442074 0.69455341 -13.485262 0 1361600 -13.485266 -13.485266 0.073216438 0.078546672 0.10594314 0.035159499 -13.485266 0 1361700 -13.485266 -13.485266 -0.019778192 0.019156306 -0.037435624 -0.041055258 -13.485266 0 1361800 -13.485266 -13.485266 0.012551407 0.01583963 0.01332608 0.0084885116 -13.485266 0 1361900 -13.485266 -13.485266 0.0079189715 0.017871389 -0.00054673984 0.0064322654 -13.485266 0 1362000 -13.485266 -13.485266 0.00077464646 0.0034605657 0.0075968833 -0.0087335096 -13.485266 0 1362100 -13.485266 -13.485266 -0.00062596552 -0.004500301 0.0046308958 -0.0020084914 -13.485266 0 1362200 -13.485266 -13.485266 -0.0051860223 -0.0024863894 -0.0022355967 -0.010836081 -13.485266 0 1362300 -13.485266 -13.485266 -2.0615514e-05 -0.00020466112 -0.00030457864 0.00044739322 -13.485266 0 1362400 -13.485266 -13.485266 0.00014283399 0.00017884945 0.00027152579 -2.1873264e-05 -13.485266 0 1362500 -13.485266 -13.485266 -2.1172056e-06 6.8056336e-07 -3.968345e-06 -3.0638351e-06 -13.485266 0 1362600 -13.485266 -13.485266 1.9021129e-06 3.8926478e-06 -7.7124386e-07 2.5849347e-06 -13.485266 0 1362700 -13.485266 -13.485266 -5.311669e-10 -4.6481795e-11 -1.0727821e-09 -4.742368e-10 -13.485266 0 1362716 -13.485266 -13.485266 -2.7773816e-10 4.9862962e-10 -1.1203463e-10 -1.2198095e-09 -13.485266 0 Loop time of 8.5047 on 1 procs for 1304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4850811943 -13.4852659761 -13.4852659761 Force two-norm initial, final = 0.0584932 4.37891e-12 Force max component initial, final = 0.0554002 3.95522e-12 Final line search alpha, max atom move = 1 3.95522e-12 Iterations, force evaluations = 1304 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2453 | 8.2453 | 8.2453 | 0.0 | 96.95 Neigh | 0.016609 | 0.016609 | 0.016609 | 0.0 | 0.20 Comm | 0.060697 | 0.060697 | 0.060697 | 0.0 | 0.71 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.02 Other | | 0.1805 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 1362716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362716 -13.486144 -13.486144 -1.3524613 2.4082543 -2.4314559 -4.0341822 -13.486144 0 1362800 -13.486154 -13.486154 0.0081440968 -0.031801952 0.053328148 0.0029060943 -13.486154 0 1362900 -13.486154 -13.486154 0.0034084897 0.01700012 -0.001215365 -0.0055592863 -13.486154 0 1363000 -13.486154 -13.486154 0.0018450359 0.0037504118 0.00040116811 0.0013835277 -13.486154 0 1363081 -13.486154 -13.486154 -4.7372559e-06 -9.4068563e-06 -3.8320334e-06 -9.7287792e-07 -13.486154 0 Loop time of 2.35311 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4861436454 -13.4861541232 -13.4861541232 Force two-norm initial, final = 0.0173672 1.90795e-07 Force max component initial, final = 0.0130774 3.3534e-08 Final line search alpha, max atom move = 0.5 1.6767e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2823 | 2.2823 | 2.2823 | 0.0 | 96.99 Neigh | 0.0036612 | 0.0036612 | 0.0036612 | 0.0 | 0.16 Comm | 0.016729 | 0.016729 | 0.016729 | 0.0 | 0.71 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.02 Other | | 0.04992 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363081 -13.483451 -13.483451 4.1922585 1.6272144 -0.83431184 11.783873 -13.483451 0 1363100 -13.48352 -13.48352 0.2074495 -0.089373705 0.45845483 0.25326738 -13.48352 0 1363200 -13.483527 -13.483527 0.048200831 0.46082484 -0.16323705 -0.15298529 -13.483527 0 1363300 -13.48353 -13.48353 -0.21633083 -0.39908558 -0.17461268 -0.075294225 -13.48353 0 1363400 -13.48353 -13.48353 0.037813281 0.017601822 0.10837491 -0.012536886 -13.48353 0 1363500 -13.483531 -13.483531 0.0026953458 0.0012634929 0.0032696107 0.0035529337 -13.483531 0 1363600 -13.483531 -13.483531 0.0011301555 0.0018075413 -0.00012077478 0.0017036999 -13.483531 0 1363700 -13.483531 -13.483531 0.00085369626 0.0029494599 -5.7096528e-05 -0.00033127463 -13.483531 0 1363800 -13.483531 -13.483531 2.503203e-06 0.0003382663 0.00012453466 -0.00045529136 -13.483531 0 1363828 -13.483531 -13.483531 1.0595894e-05 2.3189536e-05 -0.00015493338 0.00016353152 -13.483531 0 Loop time of 4.7695 on 1 procs for 747 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4834510874 -13.4835305912 -13.4835305912 Force two-norm initial, final = 0.039468 1.09221e-06 Force max component initial, final = 0.0381973 5.3007e-07 Final line search alpha, max atom move = 1 5.3007e-07 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6212 | 4.6212 | 4.6212 | 0.0 | 96.89 Neigh | 0.011457 | 0.011457 | 0.011457 | 0.0 | 0.24 Comm | 0.034459 | 0.034459 | 0.034459 | 0.0 | 0.72 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.02 Other | | 0.1013 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 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 : 1363828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363828 -13.477538 -13.477538 9.2088637 0.42589407 0.56627208 26.634425 -13.477538 0 1363900 -13.477913 -13.477913 -0.47552534 0.72001159 -1.4813135 -0.66527415 -13.477913 0 1364000 -13.477921 -13.477921 -0.14563251 -0.16547896 -0.12816332 -0.14325525 -13.477921 0 1364100 -13.477921 -13.477921 -0.010619552 -0.014543095 -0.0069807563 -0.010334804 -13.477921 0 1364200 -13.477921 -13.477921 -0.017719261 -0.027515612 -0.01255832 -0.013083852 -13.477921 0 1364300 -13.477921 -13.477921 -0.0021663985 -0.0016405674 -0.0036943557 -0.0011642723 -13.477921 0 1364400 -13.477921 -13.477921 -3.1192707e-05 -4.8704914e-05 -3.2654051e-05 -1.2219156e-05 -13.477921 0 1364500 -13.477921 -13.477921 -1.3568906e-07 -1.6571947e-07 -1.5859048e-07 -8.2757227e-08 -13.477921 0 1364534 -13.477921 -13.477921 -7.0267367e-10 3.0881507e-09 -6.0742265e-09 8.7805471e-10 -13.477921 0 Loop time of 4.46248 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4775383413 -13.4779209389 -13.4779209389 Force two-norm initial, final = 0.088215 6.07705e-10 Force max component initial, final = 0.0863471 1.29812e-10 Final line search alpha, max atom move = 0.5 6.49061e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3146 | 4.3146 | 4.3146 | 0.0 | 96.69 Neigh | 0.017398 | 0.017398 | 0.017398 | 0.0 | 0.39 Comm | 0.033355 | 0.033355 | 0.033355 | 0.0 | 0.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.02 Other | | 0.09619 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 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 : 1364534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364534 -13.469728 -13.469728 12.605675 -0.73590523 1.6082316 36.944698 -13.469728 0 1364600 -13.470414 -13.470414 0.18760232 -0.17913977 0.75611529 -0.014168556 -13.470414 0 1364700 -13.470431 -13.470431 0.12242101 -0.039410307 0.20833936 0.19833398 -13.470431 0 1364800 -13.470432 -13.470432 0.058092915 0.20040552 0.026243114 -0.052369889 -13.470432 0 1364900 -13.470433 -13.470433 0.0066472794 -0.016615931 0.043920772 -0.0073630023 -13.470433 0 1365000 -13.470433 -13.470433 -0.00055084142 -0.0045605416 -0.0019283563 0.0048363736 -13.470433 0 1365100 -13.470433 -13.470433 -0.001399311 0.0019916472 -0.00094922313 -0.0052403569 -13.470433 0 1365200 -13.470433 -13.470433 -4.3157373e-05 -0.00010220492 0.0002315792 -0.0002588464 -13.470433 0 1365240 -13.470433 -13.470433 7.8286185e-08 2.5625104e-06 -2.0321161e-06 -2.9553573e-07 -13.470433 0 Loop time of 4.58865 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4697276075 -13.4704326647 -13.4704326647 Force two-norm initial, final = 0.122457 1.79624e-07 Force max component initial, final = 0.119807 3.8028e-08 Final line search alpha, max atom move = 0.5 1.9014e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4229 | 4.4229 | 4.4229 | 0.0 | 96.39 Neigh | 0.03183 | 0.03183 | 0.03183 | 0.0 | 0.69 Comm | 0.034869 | 0.034869 | 0.034869 | 0.0 | 0.76 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.0981 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 1365240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365240 -13.461348 -13.461348 13.846632 -2.200911 2.2284894 41.512319 -13.461348 0 1365300 -13.462164 -13.462164 -2.0765056 -3.3221511 -1.6188979 -1.2884678 -13.462164 0 1365400 -13.462215 -13.462215 -0.0015091887 0.28736472 -0.39374089 0.10184861 -13.462215 0 1365500 -13.462218 -13.462218 0.042961945 0.062748609 -0.068552573 0.1346898 -13.462218 0 1365600 -13.462218 -13.462218 0.00550303 0.045326223 0.055328471 -0.084145604 -13.462218 0 1365700 -13.462218 -13.462218 -0.0019262353 0.0039163922 0.00096929772 -0.010664396 -13.462218 0 1365800 -13.462218 -13.462218 -0.0034950262 -0.008381899 -0.0065630854 0.0044599058 -13.462218 0 1365900 -13.462218 -13.462218 -0.0013028075 0.0018686749 -0.004089151 -0.0016879464 -13.462218 0 1366000 -13.462218 -13.462218 0.0042120401 0.00086593266 -0.0037818802 0.015552068 -13.462218 0 1366100 -13.462218 -13.462218 -0.0071462499 -0.0050896573 -0.011224485 -0.0051246072 -13.462218 0 1366200 -13.462218 -13.462218 0.00021812661 0.0015620655 0.0012942656 -0.0022019513 -13.462218 0 1366287 -13.462218 -13.462218 -0.00013367898 -0.00015438286 -9.8321335e-05 -0.00014833275 -13.462218 0 Loop time of 6.73063 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4613477209 -13.4622184392 -13.4622184392 Force two-norm initial, final = 0.137852 7.7288e-07 Force max component initial, final = 0.134674 5.01142e-07 Final line search alpha, max atom move = 1 5.01142e-07 Iterations, force evaluations = 1047 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5161 | 6.5161 | 6.5161 | 0.0 | 96.81 Neigh | 0.018559 | 0.018559 | 0.018559 | 0.0 | 0.28 Comm | 0.0496 | 0.0496 | 0.0496 | 0.0 | 0.74 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.02 Other | | 0.145 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1366287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366287 -13.45326 -13.45326 14.086172 -2.5282558 2.3461317 42.44064 -13.45326 0 1366300 -13.453965 -13.453965 -0.2394103 0.31261771 0.53388987 -1.5647385 -13.453965 0 1366400 -13.45413 -13.45413 -0.24122169 -0.94114498 0.59562516 -0.37814525 -13.45413 0 1366500 -13.454136 -13.454136 -0.0054845612 -0.0088609914 0.019050935 -0.026643627 -13.454136 0 1366600 -13.454136 -13.454136 0.0011390433 0.02226119 -0.0026325359 -0.016211524 -13.454136 0 1366700 -13.454136 -13.454136 0.018091665 0.0069473164 0.013322135 0.034005545 -13.454136 0 1366800 -13.454136 -13.454136 -0.00039541708 -0.00040619531 -0.00040684329 -0.00037321265 -13.454136 0 1366900 -13.454136 -13.454136 7.2059003e-05 0.00014103101 0.00014822296 -7.3076963e-05 -13.454136 0 1366993 -13.454136 -13.454136 -1.5814389e-08 9.5568104e-06 -9.5516046e-06 -5.2648981e-08 -13.454136 0 Loop time of 4.51238 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4532602642 -13.454135597 -13.454135597 Force two-norm initial, final = 0.140923 5.66411e-08 Force max component initial, final = 0.137748 3.10364e-08 Final line search alpha, max atom move = 0.5 1.55182e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3522 | 4.3522 | 4.3522 | 0.0 | 96.45 Neigh | 0.028401 | 0.028401 | 0.028401 | 0.0 | 0.63 Comm | 0.034296 | 0.034296 | 0.034296 | 0.0 | 0.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.02 Other | | 0.09653 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1366993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366993 -13.457757 -13.457757 -5.7374889 -1.2221663 1.3089592 -17.29926 -13.457757 0 1367000 -13.457875 -13.457875 -0.53386736 -0.59777942 -0.61415953 -0.38966312 -13.457875 0 1367100 -13.457932 -13.457932 -0.14220463 0.01507655 -0.06198889 -0.37970156 -13.457932 0 1367200 -13.457932 -13.457932 0.034787221 0.0056027734 0.10131074 -0.0025518483 -13.457932 0 1367300 -13.457932 -13.457932 0.0076816914 0.0085848835 0.01046247 0.0039977207 -13.457932 0 1367400 -13.457932 -13.457932 0.0028789425 0.0022993546 0.0032213562 0.0031161168 -13.457932 0 1367500 -13.457932 -13.457932 0.0002344994 0.00049164057 0.00072908038 -0.00051722275 -13.457932 0 1367600 -13.457932 -13.457932 -0.00016427319 1.2778464e-05 -0.00011542933 -0.00039016871 -13.457932 0 1367700 -13.457932 -13.457932 -1.800249e-07 -2.631932e-05 2.5296785e-05 4.8246054e-07 -13.457932 0 1367800 -13.457932 -13.457932 -6.8199654e-05 -0.00010276996 -7.3578484e-05 -2.8250521e-05 -13.457932 0 1367895 -13.457932 -13.457932 8.4745193e-06 8.2388109e-06 1.0279565e-05 6.9051819e-06 -13.457932 0 Loop time of 5.98234 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4577566428 -13.4579323521 -13.4579323521 Force two-norm initial, final = 0.0575719 4.95142e-08 Force max component initial, final = 0.0561744 3.33713e-08 Final line search alpha, max atom move = 1 3.33713e-08 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7949 | 5.7949 | 5.7949 | 0.0 | 96.87 Neigh | 0.013478 | 0.013478 | 0.013478 | 0.0 | 0.23 Comm | 0.043649 | 0.043649 | 0.043649 | 0.0 | 0.73 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.02 Other | | 0.1291 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 1367895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367895 -13.449862 -13.449862 12.687211 -3.1417015 2.6993536 38.503981 -13.449862 0 1367900 -13.450247 -13.450247 -47.051533 -57.872687 -55.8857 -27.396211 -13.450247 0 1368000 -13.450587 -13.450587 0.27654041 0.147548 0.41589915 0.26617407 -13.450587 0 1368100 -13.450588 -13.450588 0.020063158 -0.041266898 0.2857217 -0.18426533 -13.450588 0 1368200 -13.450589 -13.450589 -0.067862392 0.095333665 -0.21058057 -0.088340273 -13.450589 0 1368300 -13.450589 -13.450589 -0.077545834 -0.051972397 -0.060770511 -0.11989459 -13.450589 0 1368400 -13.450589 -13.450589 0.0037476262 0.0038920175 0.0041538379 0.0031970231 -13.450589 0 1368500 -13.450589 -13.450589 -5.5838999e-06 -9.0922649e-06 -9.510962e-06 1.8515273e-06 -13.450589 0 1368504 -13.450589 -13.450589 -2.6508756e-06 -1.1587353e-06 -1.6197416e-07 -6.6319173e-06 -13.450589 0 Loop time of 3.98141 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4498618892 -13.4505894933 -13.4505894933 Force two-norm initial, final = 0.128179 5.19477e-08 Force max component initial, final = 0.125002 2.15295e-08 Final line search alpha, max atom move = 1 2.15295e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8288 | 3.8288 | 3.8288 | 0.0 | 96.17 Neigh | 0.035582 | 0.035582 | 0.035582 | 0.0 | 0.89 Comm | 0.030898 | 0.030898 | 0.030898 | 0.0 | 0.78 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.02 Other | | 0.08522 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1368504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368504 -13.443495 -13.443495 11.399778 -3.1805157 2.5331799 34.84667 -13.443495 0 1368600 -13.444066 -13.444066 -0.56713768 1.14915 -2.9784286 0.1278655 -13.444066 0 1368700 -13.444083 -13.444083 -0.021518376 -0.054663955 -0.040381818 0.030490644 -13.444083 0 1368800 -13.444083 -13.444083 -0.017061989 -0.023911585 -0.045673831 0.018399449 -13.444083 0 1368900 -13.444083 -13.444083 -0.0029355354 0.00053083027 0.002770276 -0.012107712 -13.444083 0 1369000 -13.444083 -13.444083 -0.00034440799 -0.0002663109 0.0013451424 -0.0021120554 -13.444083 0 1369100 -13.444083 -13.444083 -0.015552942 -0.010434059 -0.024969931 -0.011254835 -13.444083 0 1369200 -13.444083 -13.444083 -8.3703988e-05 -0.0005813289 -9.9240583e-07 0.00033120934 -13.444083 0 1369300 -13.444083 -13.444083 -3.2149997e-05 -2.050631e-05 -3.3481719e-05 -4.2461961e-05 -13.444083 0 1369345 -13.444083 -13.444083 2.2123804e-06 -3.9416714e-06 -5.8095544e-06 1.6388367e-05 -13.444083 0 Loop time of 5.42872 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 = -13.4434949064 -13.4440829234 -13.4440829234 Force two-norm initial, final = 0.116086 1.10071e-07 Force max component initial, final = 0.113178 5.32264e-08 Final line search alpha, max atom move = 1 5.32264e-08 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2497 | 5.2497 | 5.2497 | 0.0 | 96.70 Neigh | 0.020353 | 0.020353 | 0.020353 | 0.0 | 0.37 Comm | 0.040409 | 0.040409 | 0.040409 | 0.0 | 0.74 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.02 Other | | 0.1172 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 1369345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369345 -13.438143 -13.438143 9.432567 -3.0550641 2.0621591 29.290606 -13.438143 0 1369400 -13.438548 -13.438548 -0.32409358 1.1309436 -1.8705606 -0.23266379 -13.438548 0 1369500 -13.438565 -13.438565 0.46286534 0.56421638 1.1269598 -0.30258018 -13.438565 0 1369600 -13.438568 -13.438568 0.026020837 -0.29364863 -0.017381985 0.38909313 -13.438568 0 1369700 -13.438569 -13.438569 -0.050915751 -0.092075448 -0.15785981 0.097188001 -13.438569 0 1369800 -13.43857 -13.43857 -0.00019849253 -0.0038157369 0.00037445272 0.0028458066 -13.43857 0 1369900 -13.43857 -13.43857 -0.00017650387 -0.00012935923 -0.0010096874 0.00060953507 -13.43857 0 1370000 -13.43857 -13.43857 -0.00027724248 -0.0013097821 0.001613797 -0.0011357423 -13.43857 0 1370100 -13.43857 -13.43857 -0.00075928845 -0.00096093114 -0.00012053385 -0.0011964004 -13.43857 0 1370126 -13.43857 -13.43857 0.00017683229 0.00012426664 0.00022061117 0.00018561907 -13.43857 0 Loop time of 5.16397 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4381432361 -13.438569552 -13.438569552 Force two-norm initial, final = 0.0977326 1.13297e-06 Force max component initial, final = 0.0951715 7.17036e-07 Final line search alpha, max atom move = 1 7.17036e-07 Iterations, force evaluations = 781 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9841 | 4.9841 | 4.9841 | 0.0 | 96.52 Neigh | 0.031117 | 0.031117 | 0.031117 | 0.0 | 0.60 Comm | 0.03835 | 0.03835 | 0.03835 | 0.0 | 0.74 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.02 Other | | 0.1095 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 1370126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370126 -13.433828 -13.433828 7.7313747 -2.4005587 1.6758624 23.91882 -13.433828 0 1370200 -13.434106 -13.434106 0.065192715 0.2328393 1.0861426 -1.1234037 -13.434106 0 1370300 -13.434112 -13.434112 -0.063283191 -0.051097075 -0.077158126 -0.061594373 -13.434112 0 1370400 -13.434112 -13.434112 -0.066512772 -0.063113236 -0.046446495 -0.089978586 -13.434112 0 1370500 -13.434112 -13.434112 0.00063762638 -0.00029872231 0.0014708147 0.00074078675 -13.434112 0 1370600 -13.434112 -13.434112 0.00032125791 0.00031191902 0.00029838851 0.00035346621 -13.434112 0 1370700 -13.434112 -13.434112 7.3489573e-06 -7.2550259e-07 -1.3096342e-06 2.4082009e-05 -13.434112 0 1370787 -13.434112 -13.434112 3.662327e-06 8.6879163e-06 -5.0839435e-08 2.349904e-06 -13.434112 0 Loop time of 4.30827 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 = -13.4338277365 -13.4341124695 -13.4341124695 Force two-norm initial, final = 0.079765 4.09443e-08 Force max component initial, final = 0.0777445 2.82481e-08 Final line search alpha, max atom move = 1 2.82481e-08 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1661 | 4.1661 | 4.1661 | 0.0 | 96.70 Neigh | 0.018629 | 0.018629 | 0.018629 | 0.0 | 0.43 Comm | 0.031457 | 0.031457 | 0.031457 | 0.0 | 0.73 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.00 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.02 Other | | 0.09125 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1370787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370787 -13.430547 -13.430547 5.8347863 -1.988568 1.2364741 18.256453 -13.430547 0 1370800 -13.430682 -13.430682 0.94234307 -0.93198152 2.6309895 1.1280213 -13.430682 0 1370900 -13.430714 -13.430714 -0.051495791 -0.084673425 -0.049768325 -0.020045623 -13.430714 0 1371000 -13.430715 -13.430715 -0.04555231 -0.017218946 -0.034649186 -0.084788798 -13.430715 0 1371100 -13.430715 -13.430715 -0.035571931 -0.027792562 -0.0091947411 -0.069728492 -13.430715 0 1371200 -13.430715 -13.430715 -0.020036408 0.015762432 -0.086246543 0.010374888 -13.430715 0 1371300 -13.430715 -13.430715 -0.0018537525 0.0015169224 -0.0071297418 5.1561948e-05 -13.430715 0 1371400 -13.430715 -13.430715 -0.00019292155 0.00011446867 -0.0007290271 3.5793779e-05 -13.430715 0 1371500 -13.430715 -13.430715 2.3462135e-05 -1.38071e-05 4.010992e-05 4.4083585e-05 -13.430715 0 1371600 -13.430715 -13.430715 1.7845601e-07 1.8376306e-07 3.2084008e-07 3.0764882e-08 -13.430715 0 1371700 -13.430715 -13.430715 1.8269007e-07 8.8440113e-08 4.3461863e-07 2.5011463e-08 -13.430715 0 1371800 -13.430715 -13.430715 7.5107358e-10 -3.4580932e-10 1.5914058e-09 1.0076242e-09 -13.430715 0 1371883 -13.430715 -13.430715 3.9064446e-11 5.4307652e-11 2.8249994e-11 3.4635693e-11 -13.430715 0 Loop time of 7.11085 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4305472834 -13.4307152026 -13.4307152026 Force two-norm initial, final = 0.0609201 2.88989e-13 Force max component initial, final = 0.0593573 1.76616e-13 Final line search alpha, max atom move = 1 1.76616e-13 Iterations, force evaluations = 1096 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8904 | 6.8904 | 6.8904 | 0.0 | 96.90 Neigh | 0.012898 | 0.012898 | 0.012898 | 0.0 | 0.18 Comm | 0.051982 | 0.051982 | 0.051982 | 0.0 | 0.73 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.02 Other | | 0.1541 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371883 -13.428292 -13.428292 4.0323114 -1.2810552 0.81902609 12.558963 -13.428292 0 1371900 -13.42836 -13.42836 0.33989526 0.36472223 0.36316136 0.29180219 -13.42836 0 1372000 -13.428372 -13.428372 -0.097338303 -0.081159328 -0.10442103 -0.10643455 -13.428372 0 1372100 -13.428372 -13.428372 0.075811931 0.059928355 0.067819699 0.099687739 -13.428372 0 1372200 -13.428372 -13.428372 -0.013732272 -0.011698289 -0.012567863 -0.016930666 -13.428372 0 1372300 -13.428372 -13.428372 -0.0021902323 -0.0046699256 -0.0029840386 0.0010832671 -13.428372 0 1372400 -13.428372 -13.428372 -0.0055987347 -0.0015131552 -0.013368618 -0.0019144309 -13.428372 0 1372500 -13.428372 -13.428372 -0.00047139514 0.00081574571 -0.0013715377 -0.0008583934 -13.428372 0 1372594 -13.428372 -13.428372 2.2891554e-06 0.00029300473 -0.00026850167 -1.7635602e-05 -13.428372 0 Loop time of 4.47976 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4282917849 -13.4283720722 -13.4283720722 Force two-norm initial, final = 0.0418743 1.45188e-06 Force max component initial, final = 0.0408424 9.53034e-07 Final line search alpha, max atom move = 0.5 4.76517e-07 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3401 | 4.3401 | 4.3401 | 0.0 | 96.88 Neigh | 0.0091639 | 0.0091639 | 0.0091639 | 0.0 | 0.20 Comm | 0.033143 | 0.033143 | 0.033143 | 0.0 | 0.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.02 Other | | 0.09645 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372594 -13.427045 -13.427045 2.2073477 -0.83696746 0.52751403 6.9314966 -13.427045 0 1372600 -13.427062 -13.427062 -0.64409606 0.077117267 0.69878149 -2.7081869 -13.427062 0 1372700 -13.42707 -13.42707 0.022477619 0.03503321 0.035223918 -0.0028242709 -13.42707 0 1372800 -13.42707 -13.42707 -0.0036212857 -0.02149235 -0.015180424 0.025808917 -13.42707 0 1372900 -13.42707 -13.42707 -0.0099254654 0.0052862676 -0.0061204068 -0.028942257 -13.42707 0 1373000 -13.42707 -13.42707 -0.00095670051 -0.0012193884 -5.5377051e-05 -0.001595336 -13.42707 0 1373100 -13.42707 -13.42707 -0.00058203132 -0.0020802387 -0.00014349617 0.00047764087 -13.42707 0 1373200 -13.42707 -13.42707 4.8012085e-05 2.7335072e-05 6.8666504e-05 4.8034679e-05 -13.42707 0 1373300 -13.42707 -13.42707 -6.6038139e-10 -4.6076512e-09 9.1832155e-09 -6.5567085e-09 -13.42707 0 Loop time of 4.54308 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4270448813 -13.4270698352 -13.4270698352 Force two-norm initial, final = 0.0231772 1.69681e-09 Force max component initial, final = 0.0225452 2.79109e-10 Final line search alpha, max atom move = 0.5 1.39554e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4027 | 4.4027 | 4.4027 | 0.0 | 96.91 Neigh | 0.0080853 | 0.0080853 | 0.0080853 | 0.0 | 0.18 Comm | 0.033196 | 0.033196 | 0.033196 | 0.0 | 0.73 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.02 Other | | 0.09822 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1373300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373300 -13.426793 -13.426793 0.54031151 -0.012078059 0.10016386 1.5328487 -13.426793 0 1373400 -13.426794 -13.426794 0.00050666134 0.0033464434 -0.0064982135 0.0046717541 -13.426794 0 1373500 -13.426794 -13.426794 0.0011487197 0.00063239954 0.0017974297 0.0010163298 -13.426794 0 1373600 -13.426794 -13.426794 0.00015051856 0.00017800738 8.8977232e-05 0.00018457108 -13.426794 0 1373661 -13.426794 -13.426794 -2.2983084e-06 -3.4485073e-06 -7.1784275e-07 -2.7285752e-06 -13.426794 0 Loop time of 2.32225 on 1 procs for 361 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4267932431 -13.426794454 -13.426794454 Force two-norm initial, final = 0.00508309 3.04805e-07 Force max component initial, final = 0.00498616 6.32088e-08 Final line search alpha, max atom move = 0.5 3.16044e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2545 | 2.2545 | 2.2545 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016912 | 0.016912 | 0.016912 | 0.0 | 0.73 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.02 Other | | 0.05035 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373661 -13.427532 -13.427532 -1.2533635 0.32505702 -0.25913444 -3.826013 -13.427532 0 1373700 -13.427539 -13.427539 -0.14392385 -0.3008864 -0.18404514 0.053159996 -13.427539 0 1373800 -13.42754 -13.42754 0.0019584009 0.00033427499 0.0037344603 0.0018064673 -13.42754 0 1373900 -13.42754 -13.42754 0.00018338685 0.0010702524 -9.212706e-05 -0.00042796477 -13.42754 0 1374000 -13.42754 -13.42754 4.4753862e-06 -2.4535508e-05 -1.2903868e-05 5.0865535e-05 -13.42754 0 1374021 -13.42754 -13.42754 -1.6182512e-07 1.4143501e-05 2.799583e-05 -4.2624806e-05 -13.42754 0 Loop time of 2.25385 on 1 procs for 360 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4275319182 -13.4275397595 -13.4275397595 Force two-norm initial, final = 0.0127402 1.86183e-07 Force max component initial, final = 0.0124458 1.38656e-07 Final line search alpha, max atom move = 0.5 6.93279e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1867 | 2.1867 | 2.1867 | 0.0 | 97.02 Neigh | 0.0016313 | 0.0016313 | 0.0016313 | 0.0 | 0.07 Comm | 0.016435 | 0.016435 | 0.016435 | 0.0 | 0.73 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.02 Other | | 0.04858 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1374021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374021 -13.429273 -13.429273 -2.9393653 0.95208307 -0.63711009 -9.1330689 -13.429273 0 1374100 -13.429317 -13.429317 0.17474949 -0.049185855 0.12480605 0.44862826 -13.429317 0 1374200 -13.429317 -13.429317 0.009243827 0.028850629 0.0048641691 -0.0059833172 -13.429317 0 1374300 -13.429317 -13.429317 -0.0064159489 -0.010528659 0.0087201212 -0.017439309 -13.429317 0 1374400 -13.429317 -13.429317 -0.0010165009 -0.0018465567 -0.0014288721 0.00022592626 -13.429317 0 1374500 -13.429317 -13.429317 -0.0013892219 -0.0012537661 -0.0015000924 -0.0014138074 -13.429317 0 1374600 -13.429317 -13.429317 -0.00011097393 -8.0552539e-05 -6.9173911e-05 -0.00018319533 -13.429317 0 1374700 -13.429317 -13.429317 -0.00016523272 4.4269373e-05 7.8820634e-05 -0.00061878815 -13.429317 0 1374730 -13.429317 -13.429317 -3.45857e-06 -5.9674174e-06 -1.3316136e-06 -3.0766789e-06 -13.429317 0 Loop time of 4.53082 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4292726719 -13.429317266 -13.429317266 Force two-norm initial, final = 0.0304537 4.47882e-08 Force max component initial, final = 0.0297078 1.9408e-08 Final line search alpha, max atom move = 0.5 9.70402e-09 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3902 | 4.3902 | 4.3902 | 0.0 | 96.90 Neigh | 0.0090826 | 0.0090826 | 0.0090826 | 0.0 | 0.20 Comm | 0.033088 | 0.033088 | 0.033088 | 0.0 | 0.73 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.02 Other | | 0.09752 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374730 -13.432024 -13.432024 -4.4441648 1.5511824 -0.90111606 -13.982561 -13.432024 0 1374800 -13.432131 -13.432131 0.21697186 0.23786251 0.10372679 0.30932629 -13.432131 0 1374900 -13.432132 -13.432132 0.032883343 0.010645846 0.030181939 0.057822245 -13.432132 0 1375000 -13.432133 -13.432133 0.06502067 0.025899644 0.055063517 0.11409885 -13.432133 0 1375100 -13.432133 -13.432133 0.0086811339 0.023456103 0.064536715 -0.061949417 -13.432133 0 1375200 -13.432133 -13.432133 -0.002079963 -0.0018525763 -0.0011363048 -0.0032510078 -13.432133 0 1375300 -13.432133 -13.432133 -0.00029904984 0.00026407952 -0.00047591036 -0.00068531868 -13.432133 0 1375400 -13.432133 -13.432133 -0.00017034036 -3.759655e-05 -8.1660227e-05 -0.00039176431 -13.432133 0 1375434 -13.432133 -13.432133 2.2043822e-05 4.3714825e-05 4.0507049e-05 -1.8090408e-05 -13.432133 0 Loop time of 4.53824 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.432023719 -13.4321327523 -13.4321327523 Force two-norm initial, final = 0.0466644 4.81612e-07 Force max component initial, final = 0.0454765 1.42147e-07 Final line search alpha, max atom move = 0.5 7.10735e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3965 | 4.3965 | 4.3965 | 0.0 | 96.88 Neigh | 0.011297 | 0.011297 | 0.011297 | 0.0 | 0.25 Comm | 0.032954 | 0.032954 | 0.032954 | 0.0 | 0.73 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.02 Other | | 0.0966 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1375434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375434 -13.4358 -13.4358 -5.9405103 1.9854397 -1.1576204 -18.64935 -13.4358 0 1375500 -13.435988 -13.435988 0.14993009 -0.26439685 -0.85001524 1.5642024 -13.435988 0 1375600 -13.436001 -13.436001 -0.011125934 -0.011245911 0.01417161 -0.0363035 -13.436001 0 1375700 -13.436002 -13.436002 -0.0036241304 -0.00048028051 0.0042015614 -0.014593672 -13.436002 0 1375800 -13.436002 -13.436002 -0.0039077974 -0.0029095643 -0.0044527476 -0.0043610805 -13.436002 0 1375900 -13.436002 -13.436002 0.00012812731 6.0411131e-06 0.00011427743 0.00026406338 -13.436002 0 1375944 -13.436002 -13.436002 4.2677913e-05 3.4813219e-05 5.4513444e-05 3.8707076e-05 -13.436002 0 Loop time of 3.31636 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4358003916 -13.436001555 -13.436001555 Force two-norm initial, final = 0.0622166 2.7806e-07 Force max component initial, final = 0.0606431 1.77223e-07 Final line search alpha, max atom move = 1 1.77223e-07 Iterations, force evaluations = 510 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1751 | 3.1751 | 3.1751 | 0.0 | 95.74 Neigh | 0.044167 | 0.044167 | 0.044167 | 0.0 | 1.33 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 0.79 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.02 Other | | 0.07013 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 1375944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375944 -13.440615 -13.440615 -7.5511785 2.238064 -1.5778936 -23.313706 -13.440615 0 1376000 -13.440923 -13.440923 -0.091462885 -0.10315721 0.058265528 -0.22949698 -13.440923 0 1376100 -13.440932 -13.440932 0.20248551 0.078741062 0.29258791 0.23612757 -13.440932 0 1376200 -13.440932 -13.440932 0.087374856 0.17114485 0.0720195 0.018960219 -13.440932 0 1376300 -13.440932 -13.440932 -0.022756442 0.019034332 -0.39826585 0.31096219 -13.440932 0 1376400 -13.440933 -13.440933 0.041088229 0.047886509 0.038791484 0.036586694 -13.440933 0 1376500 -13.440933 -13.440933 -0.0046602149 0.0066052482 0.00021687697 -0.02080277 -13.440933 0 1376600 -13.440933 -13.440933 -0.01535204 -0.020859715 -0.026254086 0.0010576808 -13.440933 0 1376700 -13.440933 -13.440933 -0.00064656769 0.0060098606 0.0067479588 -0.014697522 -13.440933 0 1376800 -13.440933 -13.440933 0.00012839445 0.00012617673 -5.9311651e-05 0.00031831827 -13.440933 0 1376900 -13.440933 -13.440933 7.7347253e-06 7.5009879e-06 1.1726572e-05 3.9766159e-06 -13.440933 0 1377000 -13.440933 -13.440933 -2.6684704e-10 -3.6673598e-10 -5.9739538e-11 -3.740656e-10 -13.440933 0 1377001 -13.440933 -13.440933 -2.6684704e-10 -3.6673598e-10 -5.9739538e-11 -3.740656e-10 -13.440933 0 Loop time of 6.8085 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4406147535 -13.440932521 -13.440932521 Force two-norm initial, final = 0.0777103 8.04983e-11 Force max component initial, final = 0.075791 1.81278e-11 Final line search alpha, max atom move = 0.5 9.06389e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5856 | 6.5856 | 6.5856 | 0.0 | 96.73 Neigh | 0.024045 | 0.024045 | 0.024045 | 0.0 | 0.35 Comm | 0.050529 | 0.050529 | 0.050529 | 0.0 | 0.74 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.02 Other | | 0.1469 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377001 -13.44645 -13.44645 -9.0189994 2.4460377 -1.9614293 -27.541607 -13.44645 0 1377100 -13.446881 -13.446881 -0.39209312 -1.5060335 0.57708786 -0.24733376 -13.446881 0 1377200 -13.446895 -13.446895 0.39829871 0.83705022 -0.32067587 0.67852178 -13.446895 0 1377300 -13.446898 -13.446898 0.25607302 -0.038101896 0.33972693 0.46659402 -13.446898 0 1377400 -13.446901 -13.446901 -0.15000451 -0.24278126 -0.26611384 0.05888158 -13.446901 0 1377500 -13.446901 -13.446901 -0.0042923932 -0.07009252 -0.050842795 0.10805813 -13.446901 0 1377600 -13.446901 -13.446901 0.02424392 0.010494122 -0.0032303595 0.065467998 -13.446901 0 1377700 -13.446901 -13.446901 0.028866212 0.025789558 0.024826722 0.035982356 -13.446901 0 1377800 -13.446901 -13.446901 -0.0024991549 -0.0039764633 -0.003784255 0.00026325357 -13.446901 0 1377900 -13.446901 -13.446901 0.0032143042 0.00093763222 0.0017719094 0.006933371 -13.446901 0 1378000 -13.446901 -13.446901 0.00897945 0.009102246 0.0088829017 0.0089532023 -13.446901 0 1378100 -13.446901 -13.446901 0.00071882758 -0.00088041446 -0.00218872 0.0052256172 -13.446901 0 1378200 -13.446901 -13.446901 -0.0011148495 -0.0014518712 -0.0011247865 -0.00076789096 -13.446901 0 1378300 -13.446901 -13.446901 -1.1062662e-05 -8.0404599e-07 -7.8160332e-06 -2.4567907e-05 -13.446901 0 1378400 -13.446901 -13.446901 2.1129921e-05 3.2136025e-05 4.8274475e-05 -1.7020738e-05 -13.446901 0 1378441 -13.446901 -13.446901 -1.5534071e-08 -8.9012623e-08 1.9570929e-07 -1.5329888e-07 -13.446901 0 Loop time of 9.25998 on 1 procs for 1440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4464501353 -13.446900773 -13.446900773 Force two-norm initial, final = 0.0917525 2.48574e-09 Force max component initial, final = 0.0895068 6.35818e-10 Final line search alpha, max atom move = 0.5 3.17909e-10 Iterations, force evaluations = 1440 2871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9678 | 8.9678 | 8.9678 | 0.0 | 96.85 Neigh | 0.022201 | 0.022201 | 0.022201 | 0.0 | 0.24 Comm | 0.068191 | 0.068191 | 0.068191 | 0.0 | 0.74 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.02 Other | | 0.2 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 26 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 : 1378441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378441 -13.453225 -13.453225 -10.217436 2.6964268 -2.1099997 -31.238734 -13.453225 0 1378500 -13.45379 -13.45379 0.17900957 0.40181798 0.27320425 -0.1379935 -13.45379 0 1378600 -13.453803 -13.453803 0.35837798 0.42982488 0.26927179 0.37603726 -13.453803 0 1378700 -13.453805 -13.453805 0.01968394 -0.099786619 -0.17657082 0.33540926 -13.453805 0 1378800 -13.453808 -13.453808 -0.078233933 -0.11872523 -0.07780101 -0.038175563 -13.453808 0 1378900 -13.45381 -13.45381 0.038052803 0.10841233 -0.0035141871 0.009260269 -13.45381 0 1379000 -13.45381 -13.45381 0.0083225683 0.001519578 0.002046138 0.021401989 -13.45381 0 1379100 -13.45381 -13.45381 0.00034338017 -0.00016079998 0.00078030453 0.00041063597 -13.45381 0 1379145 -13.45381 -13.45381 5.5081492e-05 1.7399594e-05 -3.0435433e-06 0.00015088842 -13.45381 0 Loop time of 4.5917 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4532248585 -13.45380954 -13.45380954 Force two-norm initial, final = 0.103989 1.41078e-06 Force max component initial, final = 0.101484 4.902e-07 Final line search alpha, max atom move = 0.5 2.451e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4185 | 4.4185 | 4.4185 | 0.0 | 96.23 Neigh | 0.038139 | 0.038139 | 0.038139 | 0.0 | 0.83 Comm | 0.035656 | 0.035656 | 0.035656 | 0.0 | 0.78 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.02 Other | | 0.09846 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1379145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379145 -13.460737 -13.460737 -10.88123 2.7137145 -2.3174358 -33.039968 -13.460737 0 1379200 -13.46139 -13.46139 -2.1792914 0.52567449 -4.3885884 -2.6749602 -13.46139 0 1379300 -13.461417 -13.461417 -0.020011199 0.27149473 -0.055123386 -0.27640494 -13.461417 0 1379400 -13.461418 -13.461418 0.05557941 0.1006872 0.021737939 0.044313089 -13.461418 0 1379500 -13.461419 -13.461419 -0.15475523 -0.23468364 -0.11328813 -0.11629393 -13.461419 0 1379600 -13.461419 -13.461419 0.004921934 0.0078172984 0.020852119 -0.013903616 -13.461419 0 1379700 -13.461419 -13.461419 -0.0012497508 -0.0080616826 -0.0099560878 0.014268518 -13.461419 0 1379800 -13.461419 -13.461419 0.00049511568 0.017763075 -0.0054903038 -0.010787424 -13.461419 0 1379900 -13.461419 -13.461419 -0.00060075054 -0.004688973 0.0029890359 -0.00010231449 -13.461419 0 1380000 -13.461419 -13.461419 0.0020643771 0.001477665 0.0014887945 0.0032266719 -13.461419 0 1380065 -13.461419 -13.461419 0.0016230707 0.0020086286 0.0004482569 0.0024123264 -13.461419 0 Loop time of 5.97314 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.460737098 -13.4614193473 -13.4614193473 Force two-norm initial, final = 0.110022 1.04113e-05 Force max component initial, final = 0.10729 7.83387e-06 Final line search alpha, max atom move = 1 7.83387e-06 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7584 | 5.7584 | 5.7584 | 0.0 | 96.41 Neigh | 0.040325 | 0.040325 | 0.040325 | 0.0 | 0.68 Comm | 0.045472 | 0.045472 | 0.045472 | 0.0 | 0.76 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.02 Other | | 0.1277 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380065 -13.468569 -13.468569 -11.374467 2.1968101 -2.5742527 -33.745959 -13.468569 0 1380100 -13.46922 -13.46922 0.93718256 7.2198567 -0.70350065 -3.7048083 -13.46922 0 1380200 -13.469282 -13.469282 -0.01015422 0.015690695 -0.074548295 0.028394941 -13.469282 0 1380300 -13.469282 -13.469282 0.049958658 0.061313132 0.034288858 0.054273983 -13.469282 0 1380400 -13.469282 -13.469282 -0.0021372812 -0.0029624707 -0.0024141405 -0.0010352324 -13.469282 0 1380500 -13.469282 -13.469282 0.01190309 0.0094818956 0.018426819 0.0078005556 -13.469282 0 1380600 -13.469282 -13.469282 0.00035052216 0.00075623541 0.00036789176 -7.2560702e-05 -13.469282 0 1380700 -13.469282 -13.469282 0.00030607649 0.00036111204 0.0030366697 -0.0024795523 -13.469282 0 1380776 -13.469282 -13.469282 1.549049e-07 2.5758767e-06 -8.3155268e-05 8.1044106e-05 -13.469282 0 Loop time of 4.53541 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4685689227 -13.4692821322 -13.4692821322 Force two-norm initial, final = 0.112246 5.47154e-07 Force max component initial, final = 0.109534 2.69807e-07 Final line search alpha, max atom move = 0.5 1.34904e-07 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3606 | 4.3606 | 4.3606 | 0.0 | 96.15 Neigh | 0.041926 | 0.041926 | 0.041926 | 0.0 | 0.92 Comm | 0.035384 | 0.035384 | 0.035384 | 0.0 | 0.78 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.02 Other | | 0.09659 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 1380776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380776 -13.476009 -13.476009 -10.558475 1.6093124 -2.2606923 -31.024044 -13.476009 0 1380800 -13.476554 -13.476554 -1.566798 -3.5109038 0.31385686 -1.5033471 -13.476554 0 1380900 -13.476616 -13.476616 -0.075397055 -0.29254654 -0.0077716793 0.074127051 -13.476616 0 1381000 -13.476618 -13.476618 0.032015884 0.10800225 -0.045286506 0.033331906 -13.476618 0 1381100 -13.476619 -13.476619 0.052487902 -0.024254088 0.22574838 -0.044030582 -13.476619 0 1381200 -13.476619 -13.476619 -0.018912242 -0.014656237 0.024295113 -0.066375601 -13.476619 0 1381300 -13.476619 -13.476619 -0.00050853091 0.021270914 -0.0012397051 -0.021556802 -13.476619 0 1381400 -13.476619 -13.476619 0.00021231911 -0.00035280529 -0.00073542252 0.0017251851 -13.476619 0 1381406 -13.476619 -13.476619 -0.00087787629 -0.0013818768 0.00036472537 -0.0016164774 -13.476619 0 Loop time of 4.18525 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.476009021 -13.4766191763 -13.4766191763 Force two-norm initial, final = 0.103104 7.37696e-06 Force max component initial, final = 0.100654 5.24486e-06 Final line search alpha, max atom move = 1 5.24486e-06 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.026 | 4.026 | 4.026 | 0.0 | 96.19 Neigh | 0.037291 | 0.037291 | 0.037291 | 0.0 | 0.89 Comm | 0.031974 | 0.031974 | 0.031974 | 0.0 | 0.76 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.02 Other | | 0.0891 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 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 : 1381406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381406 -13.481968 -13.481968 -8.1378159 1.0601114 -1.4378301 -24.035729 -13.481968 0 1381500 -13.482335 -13.482335 0.098009292 0.048240731 0.03390305 0.2118841 -13.482335 0 1381600 -13.482336 -13.482336 -0.047562354 -0.077188019 -0.034194459 -0.031304584 -13.482336 0 1381700 -13.482336 -13.482336 0.0053289112 0.025294698 -0.016092393 0.0067844286 -13.482336 0 1381800 -13.482336 -13.482336 0.00071980458 0.0033290797 0.0038199625 -0.0049896285 -13.482336 0 1381900 -13.482336 -13.482336 -0.0015950998 -0.0015711372 -0.00071689581 -0.0024972662 -13.482336 0 1382000 -13.482336 -13.482336 -0.00022928848 -0.0003186308 -0.0001975482 -0.00017168646 -13.482336 0 1382100 -13.482336 -13.482336 -7.4913641e-07 -1.3795783e-05 -5.4136318e-06 1.6962006e-05 -13.482336 0 1382112 -13.482336 -13.482336 -1.3532224e-08 1.7705919e-07 -1.3943503e-07 -7.8220836e-08 -13.482336 0 Loop time of 4.61504 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4819681833 -13.4823364002 -13.4823364002 Force two-norm initial, final = 0.0798102 6.72364e-08 Force max component initial, final = 0.0779503 1.22476e-08 Final line search alpha, max atom move = 0.5 6.12382e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4515 | 4.4515 | 4.4515 | 0.0 | 96.46 Neigh | 0.030454 | 0.030454 | 0.030454 | 0.0 | 0.66 Comm | 0.034381 | 0.034381 | 0.034381 | 0.0 | 0.74 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.02 Other | | 0.09772 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 32 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 : 1382112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382112 -13.485183 -13.485183 -4.4538498 -0.057594529 -0.38639408 -12.917561 -13.485183 0 1382200 -13.485283 -13.485283 -0.017289482 -0.217075 0.50300704 -0.33780049 -13.485283 0 1382300 -13.485283 -13.485283 0.00087252545 0.00034752496 0.0030230492 -0.00075299781 -13.485283 0 1382400 -13.485283 -13.485283 0.0002283613 -0.0028843121 -0.0029659223 0.0065353183 -13.485283 0 1382500 -13.485283 -13.485283 0.003718175 0.0050564148 0.00065962497 0.0054384852 -13.485283 0 1382600 -13.485283 -13.485283 -2.5535926e-05 -2.452629e-05 -2.2110071e-05 -2.9971415e-05 -13.485283 0 1382700 -13.485283 -13.485283 3.7400505e-07 2.477121e-07 2.5569783e-07 6.1860524e-07 -13.485283 0 1382733 -13.485283 -13.485283 2.6570259e-07 6.0680012e-07 1.7606453e-07 1.4243103e-08 -13.485283 0 Loop time of 4.04421 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 = -13.4851834574 -13.4852832261 -13.4852832261 Force two-norm initial, final = 0.0427607 2.35253e-09 Force max component initial, final = 0.0418806 1.96693e-09 Final line search alpha, max atom move = 1 1.96693e-09 Iterations, force evaluations = 621 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9113 | 3.9113 | 3.9113 | 0.0 | 96.71 Neigh | 0.016786 | 0.016786 | 0.016786 | 0.0 | 0.42 Comm | 0.02952 | 0.02952 | 0.02952 | 0.0 | 0.73 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.02 Other | | 0.08574 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382733 -13.484757 -13.484757 0.757899 -1.1063208 1.0365191 2.3434987 -13.484757 0 1382800 -13.48476 -13.48476 -0.048210037 -0.12985609 -0.094259 0.079484983 -13.48476 0 1382900 -13.48476 -13.48476 -0.026010403 -0.02117727 -0.0036709018 -0.053183038 -13.48476 0 1383000 -13.48476 -13.48476 -0.00061168279 -0.002082165 0.0004446714 -0.0001975548 -13.48476 0 1383100 -13.48476 -13.48476 0.00021368509 -0.00010763457 0.0016273045 -0.00087861468 -13.48476 0 1383200 -13.48476 -13.48476 -0.00039330135 -0.00078256541 -0.00039454431 -2.7943221e-06 -13.48476 0 1383300 -13.48476 -13.48476 0.00066857162 0.00052603568 0.00036369419 0.001115985 -13.48476 0 1383400 -13.48476 -13.48476 -4.8662633e-05 0.00052063456 -0.00037020869 -0.00029641378 -13.48476 0 1383439 -13.48476 -13.48476 5.8251461e-08 6.5485051e-08 -4.501874e-07 5.5945673e-07 -13.48476 0 Loop time of 4.55288 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4847570686 -13.484760413 -13.484760413 Force two-norm initial, final = 0.00918428 1.64401e-07 Force max component initial, final = 0.0075968 3.6512e-08 Final line search alpha, max atom move = 0.5 1.8256e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4202 | 4.4202 | 4.4202 | 0.0 | 97.09 Neigh | 0.001965 | 0.001965 | 0.001965 | 0.0 | 0.04 Comm | 0.032591 | 0.032591 | 0.032591 | 0.0 | 0.72 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.02 Other | | 0.09718 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 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 : 1383439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383439 -13.480812 -13.480812 6.140103 -1.9449953 2.5390733 17.826231 -13.480812 0 1383500 -13.480981 -13.480981 0.13067497 0.16474684 0.044702973 0.18257509 -13.480981 0 1383600 -13.480986 -13.480986 -0.014313267 -0.017370236 0.0037006802 -0.029270245 -13.480986 0 1383700 -13.480986 -13.480986 0.057857765 0.01126298 0.025012455 0.13729786 -13.480986 0 1383800 -13.480986 -13.480986 0.01138965 0.0079948676 0.0092151238 0.016958959 -13.480986 0 1383900 -13.480986 -13.480986 -0.00032143632 -0.00044573485 0.00016652958 -0.00068510369 -13.480986 0 1383928 -13.480986 -13.480986 0.00011709787 0.00057202111 0.00010467147 -0.00032539897 -13.480986 0 Loop time of 3.12521 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.480811562 -13.4809858222 -13.4809858222 Force two-norm initial, final = 0.0598952 2.18795e-06 Force max component initial, final = 0.0577878 1.85491e-06 Final line search alpha, max atom move = 1 1.85491e-06 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0241 | 3.0241 | 3.0241 | 0.0 | 96.76 Neigh | 0.010433 | 0.010433 | 0.010433 | 0.0 | 0.33 Comm | 0.023075 | 0.023075 | 0.023075 | 0.0 | 0.74 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.02 Other | | 0.067 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 1383928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383928 -13.474475 -13.474475 9.7826964 -3.1283745 3.4380606 29.038403 -13.474475 0 1384000 -13.474917 -13.474917 -0.21675599 0.12923913 -0.46307613 -0.31643097 -13.474917 0 1384100 -13.474929 -13.474929 0.052748172 0.066654294 0.033948316 0.057641906 -13.474929 0 1384200 -13.474929 -13.474929 0.053248061 0.11295034 -0.0013382355 0.048132082 -13.474929 0 1384300 -13.474929 -13.474929 0.020625901 0.046614533 0.04170613 -0.026442962 -13.474929 0 1384400 -13.474929 -13.474929 0.0021950214 0.0078897059 0.021844864 -0.023149506 -13.474929 0 1384500 -13.474929 -13.474929 -0.002036247 -7.6510296e-05 0.0016635188 -0.0076957495 -13.474929 0 1384600 -13.474929 -13.474929 -0.0054711388 -0.0035254585 -0.0043176265 -0.0085703315 -13.474929 0 1384642 -13.474929 -13.474929 -2.8984434e-07 2.7043706e-06 8.6391581e-07 -4.4378194e-06 -13.474929 0 Loop time of 4.679 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4744750421 -13.4749288741 -13.4749288741 Force two-norm initial, final = 0.0973417 2.34987e-07 Force max component initial, final = 0.0941532 4.98216e-08 Final line search alpha, max atom move = 0.5 2.49108e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5157 | 4.5157 | 4.5157 | 0.0 | 96.51 Neigh | 0.027002 | 0.027002 | 0.027002 | 0.0 | 0.58 Comm | 0.03511 | 0.03511 | 0.03511 | 0.0 | 0.75 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.02 Other | | 0.1003 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1384642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384642 -13.46712 -13.46712 11.760855 -3.7756272 3.7840824 35.27411 -13.46712 0 1384700 -13.467725 -13.467725 0.56346278 0.68066611 0.38820358 0.62151866 -13.467725 0 1384800 -13.46776 -13.46776 -0.1809305 -0.0470279 -0.72813762 0.23237401 -13.46776 0 1384900 -13.467763 -13.467763 0.23091351 0.15626135 0.39817246 0.13830672 -13.467763 0 1385000 -13.467766 -13.467766 0.035967346 0.12162344 -0.064228522 0.05050712 -13.467766 0 1385100 -13.467767 -13.467767 -0.060626658 -0.051537927 -0.080578246 -0.0497638 -13.467767 0 1385200 -13.467767 -13.467767 0.0029900432 -0.011283354 0.037042649 -0.016789165 -13.467767 0 1385300 -13.467767 -13.467767 0.022275469 0.046489074 0.023817602 -0.0034802689 -13.467767 0 1385400 -13.467767 -13.467767 0.00043306976 0.0006850242 0.00066564872 -5.1463649e-05 -13.467767 0 1385500 -13.467767 -13.467767 -1.250684e-05 -1.6280074e-05 -2.0994824e-05 -2.4562087e-07 -13.467767 0 1385600 -13.467767 -13.467767 1.7583012e-06 2.1303594e-06 2.7405519e-06 4.0399234e-07 -13.467767 0 1385698 -13.467767 -13.467767 -4.2710577e-10 -2.2381728e-10 -5.0257903e-10 -5.5492099e-10 -13.467767 0 Loop time of 6.7892 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4671199328 -13.4677674772 -13.4677674772 Force two-norm initial, final = 0.118107 3.84225e-11 Force max component initial, final = 0.114408 1.07859e-11 Final line search alpha, max atom move = 1 1.07859e-11 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5629 | 6.5629 | 6.5629 | 0.0 | 96.67 Neigh | 0.028756 | 0.028756 | 0.028756 | 0.0 | 0.42 Comm | 0.050521 | 0.050521 | 0.050521 | 0.0 | 0.74 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.02 Other | | 0.1456 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1385698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385698 -13.459751 -13.459751 12.631607 -3.5376545 3.8396185 37.592857 -13.459751 0 1385700 -13.459793 -13.459793 -0.39135989 1.7338144 1.5449589 -4.4528529 -13.459793 0 1385800 -13.460447 -13.460447 0.25348476 0.89418879 -0.81381774 0.68008322 -13.460447 0 1385900 -13.460451 -13.460451 -0.11905051 -0.33286411 -0.18226265 0.15797524 -13.460451 0 1386000 -13.460451 -13.460451 -0.10892907 -0.15545353 -0.072536391 -0.098797296 -13.460451 0 1386100 -13.460451 -13.460451 0.045650327 0.018471337 0.068732488 0.049747156 -13.460451 0 1386200 -13.460451 -13.460451 -0.010752218 -0.036888867 0.023430471 -0.018798258 -13.460451 0 1386300 -13.460451 -13.460451 -0.0092377926 -0.016429067 -0.014213724 0.0029294136 -13.460451 0 1386400 -13.460451 -13.460451 0.0019341378 0.0015089606 0.0027450501 0.0015484027 -13.460451 0 1386500 -13.460451 -13.460451 -0.00016455229 0.00064572501 -0.0005324743 -0.0006069076 -13.460451 0 1386600 -13.460451 -13.460451 -6.0990149e-08 -8.3211822e-07 9.5664004e-07 -3.0749227e-07 -13.460451 0 1386700 -13.460451 -13.460451 1.8995924e-08 1.3832689e-07 -5.609125e-08 -2.5247868e-08 -13.460451 0 1386724 -13.460451 -13.460451 3.0081242e-08 7.3275186e-08 -2.1320406e-08 3.8288946e-08 -13.460451 0 Loop time of 6.55834 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4597511861 -13.4604513618 -13.4604513618 Force two-norm initial, final = 0.125562 2.78753e-10 Force max component initial, final = 0.121975 2.37879e-10 Final line search alpha, max atom move = 1 2.37879e-10 Iterations, force evaluations = 1026 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3489 | 6.3489 | 6.3489 | 0.0 | 96.81 Neigh | 0.019293 | 0.019293 | 0.019293 | 0.0 | 0.29 Comm | 0.048203 | 0.048203 | 0.048203 | 0.0 | 0.73 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.02 Other | | 0.1406 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 1386724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386724 -13.452983 -13.452983 11.611152 -3.8823518 3.4952907 35.220516 -13.452983 0 1386800 -13.453591 -13.453591 -1.4019062 0.99909168 -2.1362801 -3.0685301 -13.453591 0 1386900 -13.453603 -13.453603 0.011999908 0.024779378 0.0053032258 0.0059171214 -13.453603 0 1387000 -13.453603 -13.453603 0.024785126 0.070408522 -0.026471802 0.030418659 -13.453603 0 1387100 -13.453603 -13.453603 -0.00078409969 -0.0029030195 -0.0038326794 0.0043833998 -13.453603 0 1387200 -13.453603 -13.453603 0.0019797339 -0.00052742429 0.0080799101 -0.0016132842 -13.453603 0 1387300 -13.453603 -13.453603 -4.5303577e-05 -3.6676917e-05 -0.00016652003 6.7286213e-05 -13.453603 0 1387400 -13.453603 -13.453603 9.7457678e-06 8.8922266e-06 1.2985697e-05 7.3593798e-06 -13.453603 0 1387430 -13.453603 -13.453603 -3.8666214e-08 6.2811304e-09 -5.665843e-08 -6.5621343e-08 -13.453603 0 Loop time of 4.568 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4529827824 -13.453603365 -13.453603365 Force two-norm initial, final = 0.117845 3.55195e-08 Force max component initial, final = 0.114326 7.06529e-09 Final line search alpha, max atom move = 0.5 3.53265e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.406 | 4.406 | 4.406 | 0.0 | 96.45 Neigh | 0.028959 | 0.028959 | 0.028959 | 0.0 | 0.63 Comm | 0.034585 | 0.034585 | 0.034585 | 0.0 | 0.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.02 Other | | 0.09751 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1387430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387430 -13.447078 -13.447078 10.293812 -3.463226 3.0324275 31.312233 -13.447078 0 1387500 -13.447554 -13.447554 -0.41748528 -0.41514259 -0.3718319 -0.46548136 -13.447554 0 1387600 -13.447564 -13.447564 -0.019925785 0.21840561 0.044871375 -0.32305434 -13.447564 0 1387700 -13.447566 -13.447566 0.086275039 0.56125431 -0.26286919 -0.039559999 -13.447566 0 1387800 -13.447569 -13.447569 -0.0025874956 -0.055871964 0.032590022 0.015519456 -13.447569 0 1387900 -13.447569 -13.447569 0.0003285179 0.00087702178 0.00068549327 -0.00057696136 -13.447569 0 1388000 -13.447569 -13.447569 -0.0022171659 -0.0038126591 -0.0013792363 -0.0014596023 -13.447569 0 1388100 -13.447569 -13.447569 4.0526091e-05 -8.5886898e-06 -6.0557477e-05 0.00019072444 -13.447569 0 1388141 -13.447569 -13.447569 -2.6935506e-07 -1.4374166e-05 1.5672165e-06 1.1998884e-05 -13.447569 0 Loop time of 4.59837 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4470775455 -13.4475686535 -13.4475686535 Force two-norm initial, final = 0.104757 1.15821e-07 Force max component initial, final = 0.10168 4.66975e-08 Final line search alpha, max atom move = 0.5 2.33487e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4546 | 4.4546 | 4.4546 | 0.0 | 96.87 Neigh | 0.011269 | 0.011269 | 0.011269 | 0.0 | 0.25 Comm | 0.033761 | 0.033761 | 0.033761 | 0.0 | 0.73 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.02 Other | | 0.09784 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 1388141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388141 -13.442169 -13.442169 8.8195137 -2.906889 2.5388405 26.82659 -13.442169 0 1388200 -13.442507 -13.442507 -0.32087313 1.4741134 -0.91178797 -1.5249448 -13.442507 0 1388300 -13.442523 -13.442523 -0.0017451249 -0.0056762884 0.0051166174 -0.0046757037 -13.442523 0 1388400 -13.442523 -13.442523 -0.0010425326 -0.0041237189 -0.00051221317 0.0015083342 -13.442523 0 1388500 -13.442523 -13.442523 -0.0028454103 0.00060664043 -0.0018158151 -0.0073270564 -13.442523 0 1388600 -13.442523 -13.442523 -8.2565709e-06 -0.0022929577 -0.00051663768 0.0027848256 -13.442523 0 1388700 -13.442523 -13.442523 1.4837796e-05 3.365764e-05 1.7308305e-05 -6.452557e-06 -13.442523 0 1388800 -13.442523 -13.442523 -6.0538729e-07 -8.9250855e-07 -3.1832988e-07 -6.0532344e-07 -13.442523 0 1388846 -13.442523 -13.442523 -6.0469291e-10 -3.7630801e-10 -4.5060243e-09 3.0682536e-09 -13.442523 0 Loop time of 4.55569 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4421691599 -13.4425226358 -13.4425226358 Force two-norm initial, final = 0.0896607 2.69411e-11 Force max component initial, final = 0.0871457 1.4642e-11 Final line search alpha, max atom move = 0.5 7.32098e-12 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4091 | 4.4091 | 4.4091 | 0.0 | 96.78 Neigh | 0.015604 | 0.015604 | 0.015604 | 0.0 | 0.34 Comm | 0.033237 | 0.033237 | 0.033237 | 0.0 | 0.73 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.02 Other | | 0.09676 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1388846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388846 -13.438302 -13.438302 6.7874577 -2.5057882 1.8843467 20.983815 -13.438302 0 1388900 -13.438505 -13.438505 -0.52415296 -1.421957 -0.50580219 0.35530033 -13.438505 0 1389000 -13.438523 -13.438523 0.11708739 0.24506923 0.2500978 -0.14390485 -13.438523 0 1389100 -13.438524 -13.438524 0.025517211 0.085901351 -0.057825895 0.048476177 -13.438524 0 1389200 -13.438524 -13.438524 -0.046901148 -0.030335642 -0.060358814 -0.050008989 -13.438524 0 1389300 -13.438524 -13.438524 0.020432161 0.011386104 0.044265109 0.0056452712 -13.438524 0 1389400 -13.438524 -13.438524 -0.00055965428 -0.0027579542 -0.0050827953 0.0061617866 -13.438524 0 1389500 -13.438524 -13.438524 -0.0038888817 -0.0070946691 -0.0059583617 0.0013863857 -13.438524 0 1389600 -13.438524 -13.438524 0.0012269931 0.00091115894 0.00097624708 0.0017935733 -13.438524 0 1389700 -13.438524 -13.438524 0.0041297963 0.0045829258 0.0045018396 0.0033046235 -13.438524 0 1389725 -13.438524 -13.438524 0.00047500338 0.00032379915 0.00038397043 0.00071724058 -13.438524 0 Loop time of 5.57755 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4383016172 -13.4385242351 -13.4385242351 Force two-norm initial, final = 0.0702198 2.9852e-06 Force max component initial, final = 0.0681875 2.33067e-06 Final line search alpha, max atom move = 1 2.33067e-06 Iterations, force evaluations = 879 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4051 | 5.4051 | 5.4051 | 0.0 | 96.91 Neigh | 0.012313 | 0.012313 | 0.012313 | 0.0 | 0.22 Comm | 0.040466 | 0.040466 | 0.040466 | 0.0 | 0.73 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.02 Other | | 0.1185 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1389725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389725 -13.435475 -13.435475 5.0421825 -1.7626177 1.4322964 15.456869 -13.435475 0 1389800 -13.435588 -13.435588 -0.1474388 0.27501099 -0.5695258 -0.14780159 -13.435588 0 1389900 -13.435593 -13.435593 -0.18603082 -0.32722279 0.26063314 -0.49150282 -13.435593 0 1390000 -13.435595 -13.435595 0.13012022 0.036579105 0.18788461 0.16589694 -13.435595 0 1390100 -13.435596 -13.435596 -0.061961976 0.071264175 -0.15852834 -0.09862176 -13.435596 0 1390200 -13.435596 -13.435596 -0.0049933022 0.005954761 -0.011246868 -0.0096877994 -13.435596 0 1390300 -13.435596 -13.435596 -0.010059486 -0.016959878 -0.0042346931 -0.008983886 -13.435596 0 1390400 -13.435596 -13.435596 -0.00022612323 0.00012114765 -0.00046295439 -0.00033656294 -13.435596 0 1390461 -13.435596 -13.435596 -5.7041991e-07 2.9562145e-06 -1.9016324e-06 -2.7658418e-06 -13.435596 0 Loop time of 4.73082 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4354747015 -13.4355958959 -13.4355958959 Force two-norm initial, final = 0.0516981 1.72205e-07 Force max component initial, final = 0.0502404 3.38746e-08 Final line search alpha, max atom move = 0.5 1.69373e-08 Iterations, force evaluations = 736 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5821 | 4.5821 | 4.5821 | 0.0 | 96.86 Neigh | 0.010556 | 0.010556 | 0.010556 | 0.0 | 0.22 Comm | 0.034984 | 0.034984 | 0.034984 | 0.0 | 0.74 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.02 Other | | 0.1022 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1390461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390461 -13.433682 -13.433682 3.1762946 -1.1665285 0.93088351 9.7645286 -13.433682 0 1390500 -13.433729 -13.433729 0.051852784 -0.11160819 0.14058267 0.12658388 -13.433729 0 1390600 -13.433731 -13.433731 -0.12872511 -0.10547814 -0.05882347 -0.22187374 -13.433731 0 1390700 -13.433731 -13.433731 0.051738339 0.068964413 0.12031544 -0.034064838 -13.433731 0 1390800 -13.433731 -13.433731 0.093173566 0.070969992 0.091059463 0.11749124 -13.433731 0 1390900 -13.433731 -13.433731 -0.0047313575 -0.027118742 -0.01767174 0.030596409 -13.433731 0 1391000 -13.433731 -13.433731 0.0067751948 -0.0063569783 -0.013873641 0.040556204 -13.433731 0 1391100 -13.433731 -13.433731 0.0012937014 0.0001286028 0.00056119682 0.0031913046 -13.433731 0 1391200 -13.433731 -13.433731 0.00010425856 -0.00025902399 0.0001948964 0.00037690326 -13.433731 0 1391300 -13.433731 -13.433731 1.456597e-06 4.6429773e-06 1.9968863e-06 -2.2700728e-06 -13.433731 0 1391392 -13.433731 -13.433731 4.762231e-08 1.4644681e-07 8.6871775e-08 -9.0451659e-08 -13.433731 0 Loop time of 6.06335 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4336821556 -13.4337314351 -13.4337314351 Force two-norm initial, final = 0.0326898 1.18852e-09 Force max component initial, final = 0.0317444 4.76163e-10 Final line search alpha, max atom move = 1 4.76163e-10 Iterations, force evaluations = 931 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8823 | 5.8823 | 5.8823 | 0.0 | 97.01 Neigh | 0.005208 | 0.005208 | 0.005208 | 0.0 | 0.09 Comm | 0.043859 | 0.043859 | 0.043859 | 0.0 | 0.72 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.02 Other | | 0.1308 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 1391392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391392 -13.43292 -13.43292 1.3827759 -0.41583688 0.37304134 4.1911231 -13.43292 0 1391400 -13.432926 -13.432926 -0.37579065 -0.27330509 -0.52063636 -0.3334305 -13.432926 0 1391500 -13.432929 -13.432929 -0.0017767412 -0.00077824199 -0.0031734946 -0.0013784871 -13.432929 0 1391600 -13.432929 -13.432929 -0.0085476088 -0.0034484719 -0.0053301284 -0.016864226 -13.432929 0 1391700 -13.432929 -13.432929 0.003686448 0.0033856381 0.0014446909 0.0062290151 -13.432929 0 1391800 -13.432929 -13.432929 8.5549824e-06 7.3879162e-08 0.00037591945 -0.00035032838 -13.432929 0 1391900 -13.432929 -13.432929 -0.00021799305 -0.00029825107 -0.00030288892 -5.283917e-05 -13.432929 0 1391995 -13.432929 -13.432929 -0.00031669441 -9.9418049e-05 -0.00012178849 -0.00072887668 -13.432929 0 Loop time of 3.84944 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4329195718 -13.4329288545 -13.4329288545 Force two-norm initial, final = 0.0139968 2.43059e-06 Force max component initial, final = 0.013627 2.36987e-06 Final line search alpha, max atom move = 1 2.36987e-06 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7322 | 3.7322 | 3.7322 | 0.0 | 96.96 Neigh | 0.0056405 | 0.0056405 | 0.0056405 | 0.0 | 0.15 Comm | 0.028001 | 0.028001 | 0.028001 | 0.0 | 0.73 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.00 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.02 Other | | 0.08279 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1391995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391995 -13.433174 -13.433174 -0.35991953 0.20919971 -0.10911115 -1.1798471 -13.433174 0 1392000 -13.433174 -13.433174 0.12408969 0.019785333 0.66331797 -0.31083425 -13.433174 0 1392100 -13.433174 -13.433174 -0.006842931 -0.011018788 -0.0059941724 -0.0035158326 -13.433174 0 1392200 -13.433174 -13.433174 -0.00086151922 -0.0019680634 -0.0015938583 0.00097736403 -13.433174 0 1392300 -13.433174 -13.433174 -0.00044701556 -0.00027025735 -0.00099921206 -7.1577263e-05 -13.433174 0 1392364 -13.433174 -13.433174 -1.8137439e-07 2.784715e-07 -4.769009e-07 -3.4569376e-07 -13.433174 0 Loop time of 2.33629 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4331736179 -13.4331743854 -13.4331743854 Force two-norm initial, final = 0.00398428 5.79762e-08 Force max component initial, final = 0.00383637 1.46624e-08 Final line search alpha, max atom move = 0.5 7.33119e-09 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2685 | 2.2685 | 2.2685 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016958 | 0.016958 | 0.016958 | 0.0 | 0.73 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.02 Other | | 0.05037 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392364 -13.434451 -13.434451 -2.1645018 0.74150189 -0.6046004 -6.630407 -13.434451 0 1392400 -13.434473 -13.434473 0.023482324 -0.053078785 -0.0055856828 0.12911144 -13.434473 0 1392500 -13.434474 -13.434474 -0.080461605 -0.095471369 -0.10146826 -0.044445184 -13.434474 0 1392600 -13.434474 -13.434474 0.014878302 -0.022785891 -0.019532198 0.086952996 -13.434474 0 1392700 -13.434474 -13.434474 -0.0040531453 -0.024101309 -0.010918066 0.022859939 -13.434474 0 1392800 -13.434474 -13.434474 0.0057327511 0.00081001813 0.0015675261 0.014820709 -13.434474 0 1392900 -13.434474 -13.434474 0.0085265893 0.006772943 0.006060711 0.012746114 -13.434474 0 1393000 -13.434474 -13.434474 0.0011614251 0.001713215 0.0014269657 0.00034409478 -13.434474 0 1393028 -13.434474 -13.434474 0.00018038553 -0.0002790508 -0.00020844998 0.0010286574 -13.434474 0 Loop time of 4.30198 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4344507468 -13.434474007 -13.434474007 Force two-norm initial, final = 0.0221564 3.5633e-06 Force max component initial, final = 0.021559 3.34471e-06 Final line search alpha, max atom move = 1 3.34471e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1703 | 4.1703 | 4.1703 | 0.0 | 96.94 Neigh | 0.0068078 | 0.0068078 | 0.0068078 | 0.0 | 0.16 Comm | 0.031338 | 0.031338 | 0.031338 | 0.0 | 0.73 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.02 Other | | 0.09267 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 1393028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393028 -13.436758 -13.436758 -3.7486554 1.3556024 -1.0211023 -11.580466 -13.436758 0 1393100 -13.436832 -13.436832 0.0079545756 0.0010757802 -0.014468737 0.037256684 -13.436832 0 1393200 -13.436833 -13.436833 0.0042264565 0.0042902443 0.0012275201 0.007161605 -13.436833 0 1393300 -13.436833 -13.436833 -0.00080582718 -0.0003678162 -0.0039618512 0.0019121859 -13.436833 0 1393400 -13.436833 -13.436833 -0.00027026636 -0.00046223841 -0.0004538333 0.00010527264 -13.436833 0 1393500 -13.436833 -13.436833 -7.2260411e-06 3.0955561e-05 2.9103652e-05 -8.1737337e-05 -13.436833 0 1393600 -13.436833 -13.436833 9.4256782e-06 -1.6182912e-05 -1.4992634e-05 5.945258e-05 -13.436833 0 1393700 -13.436833 -13.436833 -2.7029315e-07 -1.6537036e-07 -1.7055913e-07 -4.7494996e-07 -13.436833 0 1393748 -13.436833 -13.436833 -4.1601275e-07 5.968351e-07 -2.0555103e-06 2.1063693e-07 -13.436833 0 Loop time of 4.66313 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4367581756 -13.4368327503 -13.4368327503 Force two-norm initial, final = 0.0387377 7.03894e-09 Force max component initial, final = 0.0376509 6.68202e-09 Final line search alpha, max atom move = 1 6.68202e-09 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5218 | 4.5218 | 4.5218 | 0.0 | 96.97 Neigh | 0.0067885 | 0.0067885 | 0.0067885 | 0.0 | 0.15 Comm | 0.033505 | 0.033505 | 0.033505 | 0.0 | 0.72 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.02 Other | | 0.1001 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1393748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393748 -13.440102 -13.440102 -5.3139389 1.954474 -1.4276429 -16.468648 -13.440102 0 1393800 -13.44024 -13.44024 0.22265303 0.90955042 -0.2504914 0.0089000711 -13.44024 0 1393900 -13.44025 -13.44025 0.16985126 -0.058253303 0.14387628 0.42393081 -13.44025 0 1394000 -13.440253 -13.440253 0.16676908 0.17913987 0.2959372 0.025230188 -13.440253 0 1394100 -13.440254 -13.440254 -0.16070556 -0.24283058 0.0042271787 -0.24351327 -13.440254 0 1394200 -13.440255 -13.440255 -0.0044438015 -0.0013100707 -0.0058086196 -0.0062127142 -13.440255 0 1394300 -13.440255 -13.440255 -0.0012980708 -0.0020101638 -0.0011200065 -0.00076404197 -13.440255 0 1394400 -13.440255 -13.440255 -6.3124991e-05 -0.00022979576 -1.094574e-05 5.1366527e-05 -13.440255 0 1394500 -13.440255 -13.440255 -3.860721e-05 -2.9342746e-05 -3.0437034e-05 -5.604185e-05 -13.440255 0 1394555 -13.440255 -13.440255 1.023604e-05 8.3341332e-06 8.9715606e-06 1.3402427e-05 -13.440255 0 Loop time of 5.19488 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 = -13.440101527 -13.4402554957 -13.4402554957 Force two-norm initial, final = 0.0550918 7.30913e-08 Force max component initial, final = 0.0535353 4.35681e-08 Final line search alpha, max atom move = 1 4.35681e-08 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0289 | 5.0289 | 5.0289 | 0.0 | 96.80 Neigh | 0.015972 | 0.015972 | 0.015972 | 0.0 | 0.31 Comm | 0.037841 | 0.037841 | 0.037841 | 0.0 | 0.73 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.02 Other | | 0.1111 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394555 -13.444485 -13.444485 -6.8774766 2.3719032 -1.9164309 -21.087902 -13.444485 0 1394600 -13.444728 -13.444728 -0.026334222 1.0390906 -0.7352455 -0.38284776 -13.444728 0 1394700 -13.444738 -13.444738 -0.5489693 -0.80843246 -0.11933718 -0.71913825 -13.444738 0 1394800 -13.444742 -13.444742 -0.028196275 0.28042523 -0.21569936 -0.1493147 -13.444742 0 1394900 -13.444742 -13.444742 0.053674121 0.076213433 -0.049566216 0.13437515 -13.444742 0 1395000 -13.444743 -13.444743 0.00055109446 0.0072967013 0.0010933801 -0.006736798 -13.444743 0 1395100 -13.444743 -13.444743 -0.00011335316 -0.00028351582 0.00013626573 -0.00019280938 -13.444743 0 1395200 -13.444743 -13.444743 -5.0294862e-05 -0.0002342978 0.00019559528 -0.00011218206 -13.444743 0 1395266 -13.444743 -13.444743 3.0558392e-09 -2.0320745e-06 3.8644482e-06 -1.8232061e-06 -13.444743 0 Loop time of 4.49843 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4444848513 -13.4447427561 -13.4447427561 Force two-norm initial, final = 0.0705203 2.34601e-08 Force max component initial, final = 0.0685361 1.25563e-08 Final line search alpha, max atom move = 0.5 6.27816e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3513 | 4.3513 | 4.3513 | 0.0 | 96.73 Neigh | 0.017133 | 0.017133 | 0.017133 | 0.0 | 0.38 Comm | 0.03335 | 0.03335 | 0.03335 | 0.0 | 0.74 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.02 Other | | 0.09569 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 1395266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395266 -13.44988 -13.44988 -8.3899754 2.5852005 -2.3099889 -25.445138 -13.44988 0 1395300 -13.450228 -13.450228 -6.5284531 -7.5002974 -5.7684479 -6.3166139 -13.450228 0 1395400 -13.450256 -13.450256 -0.010460006 -0.4574988 -0.06421832 0.4903371 -13.450256 0 1395500 -13.45026 -13.45026 0.015850404 -0.094122095 0.17937971 -0.037706399 -13.45026 0 1395600 -13.450261 -13.450261 0.087776107 0.19023783 0.078232618 -0.0051421291 -13.450261 0 1395700 -13.450261 -13.450261 0.018595245 0.051571115 0.027213451 -0.022998832 -13.450261 0 1395800 -13.450261 -13.450261 0.018074059 0.019776471 0.013712889 0.020732816 -13.450261 0 1395900 -13.450261 -13.450261 0.0031799923 -0.0069368044 -0.0087870925 0.025263874 -13.450261 0 1396000 -13.450261 -13.450261 -4.8713325e-05 -0.0005508549 1.9272581e-05 0.00038544235 -13.450261 0 1396100 -13.450261 -13.450261 -1.3838241e-05 2.958752e-05 -2.0516581e-05 -5.0585662e-05 -13.450261 0 1396200 -13.450261 -13.450261 1.9170575e-07 2.7267121e-07 5.6724581e-08 2.4572147e-07 -13.450261 0 1396236 -13.450261 -13.450261 -1.7064131e-07 -2.3067751e-07 -2.6794707e-07 -1.3299339e-08 -13.450261 0 Loop time of 6.34887 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4498802449 -13.4502614822 -13.4502614822 Force two-norm initial, final = 0.0849774 1.15133e-09 Force max component initial, final = 0.0826737 8.70316e-10 Final line search alpha, max atom move = 1 8.70316e-10 Iterations, force evaluations = 970 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1363 | 6.1363 | 6.1363 | 0.0 | 96.65 Neigh | 0.026934 | 0.026934 | 0.026934 | 0.0 | 0.42 Comm | 0.047277 | 0.047277 | 0.047277 | 0.0 | 0.74 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.02 Other | | 0.137 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396236 -13.456203 -13.456203 -9.484187 3.0224583 -2.743999 -28.73102 -13.456203 0 1396300 -13.456691 -13.456691 -0.56261895 -0.50054513 -0.62143197 -0.56587976 -13.456691 0 1396400 -13.456702 -13.456702 -0.025757328 0.10094524 0.050892153 -0.22910938 -13.456702 0 1396500 -13.456703 -13.456703 0.046186081 0.035473613 0.00042658647 0.10265804 -13.456703 0 1396600 -13.456703 -13.456703 -0.0021776815 -0.0040562148 -0.0045487702 0.0020719406 -13.456703 0 1396700 -13.456703 -13.456703 -0.00072212317 -0.00067662144 -0.00082573375 -0.00066401432 -13.456703 0 1396800 -13.456703 -13.456703 -0.00025497625 -0.00027511112 -0.00016971437 -0.00032010326 -13.456703 0 1396900 -13.456703 -13.456703 -8.9693888e-07 1.1838177e-07 -9.1849989e-07 -1.8906985e-06 -13.456703 0 1396901 -13.456703 -13.456703 -2.2302868e-08 -7.8067479e-08 -7.7145967e-08 8.8304843e-08 -13.456703 0 Loop time of 4.27355 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4562029558 -13.4567030026 -13.4567030026 Force two-norm initial, final = 0.0960445 1.16445e-09 Force max component initial, final = 0.0933175 2.8682e-10 Final line search alpha, max atom move = 1 2.8682e-10 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1219 | 4.1219 | 4.1219 | 0.0 | 96.45 Neigh | 0.026884 | 0.026884 | 0.026884 | 0.0 | 0.63 Comm | 0.032373 | 0.032373 | 0.032373 | 0.0 | 0.76 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.02 Other | | 0.09152 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 1396901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396901 -13.463225 -13.463225 -10.300129 3.1487438 -3.0617265 -30.987404 -13.463225 0 1397000 -13.463815 -13.463815 -0.13385327 -0.14106281 -0.099629764 -0.16086723 -13.463815 0 1397100 -13.463819 -13.463819 0.033128744 0.049453124 -0.044499573 0.09443268 -13.463819 0 1397200 -13.463819 -13.463819 0.079982626 0.10595042 0.059700032 0.074297427 -13.463819 0 1397300 -13.463819 -13.463819 0.0023007185 0.0039814594 0.0038119244 -0.00089122832 -13.463819 0 1397400 -13.463819 -13.463819 -0.00073562253 0.0018860167 -0.0011118854 -0.0029809989 -13.463819 0 1397500 -13.463819 -13.463819 -0.00014636436 -0.000133664 -0.00015672614 -0.00014870293 -13.463819 0 1397600 -13.463819 -13.463819 -3.5591973e-05 -6.4243624e-05 -2.0451037e-05 -2.2081259e-05 -13.463819 0 1397627 -13.463819 -13.463819 -2.4783204e-06 -3.5611484e-06 -3.489794e-06 -3.8401862e-07 -13.463819 0 Loop time of 4.79596 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4632251461 -13.4638192517 -13.4638192517 Force two-norm initial, final = 0.103584 2.07064e-08 Force max component initial, final = 0.100607 1.15561e-08 Final line search alpha, max atom move = 0.5 5.77803e-09 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6177 | 4.6177 | 4.6177 | 0.0 | 96.28 Neigh | 0.037782 | 0.037782 | 0.037782 | 0.0 | 0.79 Comm | 0.036689 | 0.036689 | 0.036689 | 0.0 | 0.77 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.02 Other | | 0.1028 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 44 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 : 1397627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397627 -13.470535 -13.470535 -10.516754 3.1591538 -3.2002162 -31.509199 -13.470535 0 1397700 -13.471141 -13.471141 1.0158542 1.3049629 4.7247357 -2.982136 -13.471141 0 1397800 -13.471155 -13.471155 0.043372974 0.026890155 0.017765737 0.08546303 -13.471155 0 1397900 -13.471155 -13.471155 -0.024089982 -0.070072488 -0.06390674 0.061709281 -13.471155 0 1398000 -13.471155 -13.471155 -0.046886812 -0.048109133 -0.027729905 -0.064821398 -13.471155 0 1398100 -13.471155 -13.471155 0.0020355171 0.0004671051 0.0091022546 -0.0034628082 -13.471155 0 1398200 -13.471155 -13.471155 0.0018539129 0.00066523846 0.0011309182 0.0037655822 -13.471155 0 1398236 -13.471155 -13.471155 0.00069820807 0.0013692336 0.00081154782 -8.6157196e-05 -13.471155 0 Loop time of 4.00833 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4705349162 -13.4711549737 -13.4711549737 Force two-norm initial, final = 0.10532 5.17672e-06 Force max component initial, final = 0.10226 4.44128e-06 Final line search alpha, max atom move = 1 4.44128e-06 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8498 | 3.8498 | 3.8498 | 0.0 | 96.05 Neigh | 0.040548 | 0.040548 | 0.040548 | 0.0 | 1.01 Comm | 0.031303 | 0.031303 | 0.031303 | 0.0 | 0.78 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.02 Other | | 0.08583 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 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 : 1398236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398236 -13.477421 -13.477421 -9.6590175 2.8681076 -3.1911643 -28.653996 -13.477421 0 1398300 -13.477929 -13.477929 0.026103444 -0.033741733 0.033332518 0.078719547 -13.477929 0 1398400 -13.477941 -13.477941 -0.065165929 -0.14185294 0.040368524 -0.094013373 -13.477941 0 1398500 -13.477942 -13.477942 -0.13106327 0.13446218 -0.42814844 -0.099503555 -13.477942 0 1398600 -13.477942 -13.477942 -0.012285297 -0.020093119 -0.020775054 0.0040122823 -13.477942 0 1398700 -13.477943 -13.477943 0.0021510817 0.020306843 0.013135312 -0.02698891 -13.477943 0 1398800 -13.477943 -13.477943 0.0014710052 -0.00062445648 0.00071687327 0.004320599 -13.477943 0 1398900 -13.477943 -13.477943 -0.0022716167 -0.0021259933 -0.0013751007 -0.0033137562 -13.477943 0 1399000 -13.477943 -13.477943 -0.00015738646 -0.00037625007 -0.00016535739 6.944807e-05 -13.477943 0 1399100 -13.477943 -13.477943 -0.000309895 -0.00026458343 -0.0001821383 -0.00048296328 -13.477943 0 1399200 -13.477943 -13.477943 -3.331121e-05 8.2104984e-05 1.0281952e-05 -0.00019232057 -13.477943 0 1399300 -13.477943 -13.477943 9.7050538e-05 8.4968832e-05 7.6769508e-05 0.00012941327 -13.477943 0 1399400 -13.477943 -13.477943 2.0999542e-05 3.5408018e-05 4.0205696e-05 -1.2615086e-05 -13.477943 0 1399500 -13.477943 -13.477943 -1.2755723e-07 1.3062205e-07 1.6342102e-07 -6.7671475e-07 -13.477943 0 1399558 -13.477943 -13.477943 -5.6258836e-09 -9.2504421e-09 -9.3611331e-09 1.7339244e-09 -13.477943 0 Loop time of 8.44542 on 1 procs for 1322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4774207852 -13.4779425263 -13.4779425263 Force two-norm initial, final = 0.0958965 6.84816e-11 Force max component initial, final = 0.0929552 3.03594e-11 Final line search alpha, max atom move = 1 3.03594e-11 Iterations, force evaluations = 1322 2639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1716 | 8.1716 | 8.1716 | 0.0 | 96.76 Neigh | 0.027682 | 0.027682 | 0.027682 | 0.0 | 0.33 Comm | 0.062691 | 0.062691 | 0.062691 | 0.0 | 0.74 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.02 Other | | 0.1818 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399558 -13.48279 -13.48279 -7.4986584 2.2715973 -2.8938037 -21.873769 -13.48279 0 1399600 -13.483072 -13.483072 -1.01616 -1.3216065 -0.59611194 -1.1307616 -13.483072 0 1399700 -13.483093 -13.483093 0.031660348 0.2879881 -0.15197801 -0.041029045 -13.483093 0 1399800 -13.483093 -13.483093 0.038403052 0.0010847454 0.010244456 0.10387995 -13.483093 0 1399900 -13.483093 -13.483093 0.03151742 0.065399035 -0.0028803456 0.032033571 -13.483093 0 1400000 -13.483093 -13.483093 -0.0010448265 0.017383948 -0.0054410216 -0.015077406 -13.483093 0 1400100 -13.483093 -13.483093 -0.005481298 -0.0025326498 -0.012577773 -0.0013334717 -13.483093 0 1400200 -13.483093 -13.483093 -0.00026580906 -0.00087707486 5.4592577e-06 7.4188427e-05 -13.483093 0 1400248 -13.483093 -13.483093 5.2634076e-05 7.2129655e-06 5.0245643e-06 0.0001456647 -13.483093 0 Loop time of 4.5702 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.48279023 -13.483092678 -13.483092678 Force two-norm initial, final = 0.0734083 8.63843e-07 Force max component initial, final = 0.0709341 4.72403e-07 Final line search alpha, max atom move = 0.5 2.36202e-07 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4138 | 4.4138 | 4.4138 | 0.0 | 96.58 Neigh | 0.025019 | 0.025019 | 0.025019 | 0.0 | 0.55 Comm | 0.033592 | 0.033592 | 0.033592 | 0.0 | 0.74 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.02 Other | | 0.09687 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400248 -13.485394 -13.485394 -3.684179 1.4195203 -1.8383894 -10.633668 -13.485394 0 1400300 -13.485458 -13.485458 0.016158299 -0.004905672 0.26753298 -0.21415241 -13.485458 0 1400400 -13.48546 -13.48546 0.031555969 -0.045766602 0.040683916 0.099750592 -13.48546 0 1400500 -13.485461 -13.485461 0.046057083 0.078204692 0.18188697 -0.12192041 -13.485461 0 1400600 -13.485461 -13.485461 0.20050313 0.0444935 0.1576841 0.39933178 -13.485461 0 1400700 -13.485461 -13.485461 0.0018462316 0.0039456624 0.0026360164 -0.0010429841 -13.485461 0 1400800 -13.485461 -13.485461 0.00032771158 -5.9620681e-05 0.0031429503 -0.0021001949 -13.485461 0 1400900 -13.485461 -13.485461 -0.0018434771 0.00078365198 -0.0025751024 -0.0037389808 -13.485461 0 1401000 -13.485461 -13.485461 6.9779123e-05 -3.0017006e-05 1.7074485e-05 0.00022227989 -13.485461 0 1401100 -13.485461 -13.485461 -2.1940804e-06 2.969891e-06 -2.3691053e-06 -7.1830269e-06 -13.485461 0 1401181 -13.485461 -13.485461 4.3348469e-06 -6.4364781e-06 -2.5421078e-06 2.1983126e-05 -13.485461 0 Loop time of 6.14162 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4853941634 -13.4854611097 -13.4854611097 Force two-norm initial, final = 0.035971 7.70054e-08 Force max component initial, final = 0.0344746 7.12719e-08 Final line search alpha, max atom move = 1 7.12719e-08 Iterations, force evaluations = 933 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9524 | 5.9524 | 5.9524 | 0.0 | 96.92 Neigh | 0.013758 | 0.013758 | 0.013758 | 0.0 | 0.22 Comm | 0.04403 | 0.04403 | 0.04403 | 0.0 | 0.72 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.02 Other | | 0.1302 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 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 : 1401181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401181 -13.484347 -13.484347 1.8369226 0.75980649 -0.17015081 4.9211121 -13.484347 0 1401200 -13.484359 -13.484359 -0.41593429 -0.57072057 -0.36809396 -0.30898833 -13.484359 0 1401300 -13.48436 -13.48436 -0.14567971 -0.31950443 -0.22634996 0.10881527 -13.48436 0 1401400 -13.484361 -13.484361 -0.077605795 -0.08178025 -0.052572712 -0.098464423 -13.484361 0 1401500 -13.484361 -13.484361 -0.04481188 -0.019666631 -0.065640529 -0.049128479 -13.484361 0 1401600 -13.484361 -13.484361 0.0035458194 0.005994959 0.0046670133 -2.4514007e-05 -13.484361 0 1401700 -13.484361 -13.484361 0.00095139745 0.00087293591 0.00050751471 0.0014737417 -13.484361 0 1401800 -13.484361 -13.484361 6.6575504e-06 1.087343e-05 5.8601384e-06 3.2390827e-06 -13.484361 0 1401860 -13.484361 -13.484361 6.1611916e-06 1.2341889e-05 1.0157177e-06 5.1259678e-06 -13.484361 0 Loop time of 4.39048 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4843468734 -13.4843607837 -13.4843607837 Force two-norm initial, final = 0.0164813 4.6502e-08 Force max component initial, final = 0.0159523 4.00102e-08 Final line search alpha, max atom move = 1 4.00102e-08 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2591 | 4.2591 | 4.2591 | 0.0 | 97.01 Neigh | 0.0059309 | 0.0059309 | 0.0059309 | 0.0 | 0.14 Comm | 0.03122 | 0.03122 | 0.03122 | 0.0 | 0.71 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.02 Other | | 0.09326 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48357 ave 48357 max 48357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48357 Ave neighs/atom = 416.871 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 : 1401860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401860 -13.479784 -13.479784 7.1003074 -0.31441522 1.0854165 20.529921 -13.479784 0 1401900 -13.479989 -13.479989 0.87201172 0.5469274 1.5147882 0.55431956 -13.479989 0 1402000 -13.480009 -13.480009 -0.41789039 -0.10144247 -0.85171918 -0.30050953 -13.480009 0 1402100 -13.480011 -13.480011 -0.025040349 -0.063738283 0.11699952 -0.12838229 -13.480011 0 1402200 -13.480012 -13.480012 -0.16927146 -0.079926088 -0.29646746 -0.13142084 -13.480012 0 1402300 -13.480013 -13.480013 0.020117625 -0.00072198359 0.037140652 0.023934205 -13.480013 0 1402400 -13.480013 -13.480013 0.0031373705 0.0036334398 0.0048900167 0.00088865494 -13.480013 0 1402500 -13.480013 -13.480013 0.005484735 0.004806704 0.0075336961 0.004113805 -13.480013 0 1402593 -13.480013 -13.480013 2.0146222e-05 3.4733125e-05 7.6294862e-06 1.8076055e-05 -13.480013 0 Loop time of 4.81676 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4797843237 -13.4800133658 -13.4800133658 Force two-norm initial, final = 0.0680438 2.79758e-07 Force max component initial, final = 0.0665539 1.12633e-07 Final line search alpha, max atom move = 1 1.12633e-07 Iterations, force evaluations = 733 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6606 | 4.6606 | 4.6606 | 0.0 | 96.76 Neigh | 0.016148 | 0.016148 | 0.016148 | 0.0 | 0.34 Comm | 0.035213 | 0.035213 | 0.035213 | 0.0 | 0.73 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.02 Other | | 0.1038 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48373 ave 48373 max 48373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48373 Ave neighs/atom = 417.009 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402593 -13.472849 -13.472849 10.95359 -1.4276636 2.2174989 32.070936 -13.472849 0 1402600 -13.473219 -13.473219 1.206345 -0.49542452 0.10054202 4.0139175 -13.473219 0 1402700 -13.473392 -13.473392 -0.047806473 0.80346379 -0.40277284 -0.54411036 -13.473392 0 1402800 -13.473394 -13.473394 0.019946764 -0.069257856 0.05861091 0.070487239 -13.473394 0 1402900 -13.473394 -13.473394 0.0016782773 0.0013063303 -0.0030053186 0.0067338203 -13.473394 0 1403000 -13.473394 -13.473394 0.0056654611 0.013383657 0.0021894521 0.001423274 -13.473394 0 1403100 -13.473394 -13.473394 9.7872095e-05 0.00033984849 -0.00039616959 0.00034993738 -13.473394 0 1403127 -13.473394 -13.473394 -0.00032897311 0.00023664695 -0.0004782334 -0.00074533288 -13.473394 0 Loop time of 3.52675 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 = -13.4728489719 -13.4733942624 -13.4733942624 Force two-norm initial, final = 0.106541 3.15494e-06 Force max component initial, final = 0.103991 2.41659e-06 Final line search alpha, max atom move = 1 2.41659e-06 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4068 | 3.4068 | 3.4068 | 0.0 | 96.60 Neigh | 0.017418 | 0.017418 | 0.017418 | 0.0 | 0.49 Comm | 0.026196 | 0.026196 | 0.026196 | 0.0 | 0.74 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.00 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.02 Other | | 0.07562 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 1403127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403127 -13.464934 -13.464934 12.789044 -2.7406674 2.7603808 38.347419 -13.464934 0 1403200 -13.465674 -13.465674 0.081305423 -0.10268047 0.015454007 0.33114273 -13.465674 0 1403300 -13.465687 -13.465687 -0.14014469 -0.075823499 -0.19516268 -0.14944789 -13.465687 0 1403400 -13.465688 -13.465688 -0.068678193 0.024646396 0.030590986 -0.26127196 -13.465688 0 1403500 -13.465689 -13.465689 0.1626863 0.1997497 0.20266472 0.085644492 -13.465689 0 1403600 -13.465689 -13.465689 -6.5238419e-05 0.0010341264 -0.0010963745 -0.0001334671 -13.465689 0 1403700 -13.465689 -13.465689 -6.9049841e-05 -6.115324e-05 -0.00010617525 -3.9821036e-05 -13.465689 0 1403722 -13.465689 -13.465689 -7.282302e-06 -0.00034563592 -1.4319265e-05 0.00033810828 -13.465689 0 Loop time of 3.88233 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.464934052 -13.4656893779 -13.4656893779 Force two-norm initial, final = 0.127627 1.58296e-06 Force max component initial, final = 0.124386 1.12176e-06 Final line search alpha, max atom move = 1 1.12176e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7348 | 3.7348 | 3.7348 | 0.0 | 96.20 Neigh | 0.033586 | 0.033586 | 0.033586 | 0.0 | 0.87 Comm | 0.02993 | 0.02993 | 0.02993 | 0.0 | 0.77 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.02 Other | | 0.08323 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1403722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403722 -13.457047 -13.457047 13.490506 -2.9360567 3.007918 40.399657 -13.457047 0 1403800 -13.45785 -13.45785 -1.596553 -0.94319917 -1.9469231 -1.8995366 -13.45785 0 1403900 -13.457856 -13.457856 0.0042222226 -0.068865568 0.015950255 0.065581981 -13.457856 0 1404000 -13.457856 -13.457856 -0.0036941484 -0.037588276 -0.033899306 0.060405137 -13.457856 0 1404100 -13.457856 -13.457856 0.021035469 0.0061739419 -0.0081375343 0.065070001 -13.457856 0 1404200 -13.457856 -13.457856 0.005264436 0.0025034859 0.0016421153 0.011647707 -13.457856 0 1404300 -13.457856 -13.457856 0.0031043584 -0.00027776965 -0.00075650323 0.010347348 -13.457856 0 1404400 -13.457856 -13.457856 0.0077495658 -0.00023262537 0.0039658592 0.019515464 -13.457856 0 1404500 -13.457856 -13.457856 -8.6425621e-06 2.272799e-05 -1.9983336e-05 -2.8672341e-05 -13.457856 0 1404600 -13.457856 -13.457856 -4.2621487e-06 -1.0170858e-05 -1.4394374e-06 -1.176151e-06 -13.457856 0 1404700 -13.457856 -13.457856 -2.4189207e-06 -9.7291076e-06 1.3621131e-06 1.1102323e-06 -13.457856 0 1404783 -13.457856 -13.457856 1.4167121e-09 1.0687462e-08 -1.0905878e-09 -5.3467375e-09 -13.457856 0 Loop time of 6.8686 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4570465795 -13.4578563744 -13.4578563744 Force two-norm initial, final = 0.134436 1.25498e-09 Force max component initial, final = 0.131098 2.62318e-10 Final line search alpha, max atom move = 0.5 1.31159e-10 Iterations, force evaluations = 1061 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6481 | 6.6481 | 6.6481 | 0.0 | 96.79 Neigh | 0.019905 | 0.019905 | 0.019905 | 0.0 | 0.29 Comm | 0.050666 | 0.050666 | 0.050666 | 0.0 | 0.74 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.02 Other | | 0.1485 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 1404783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404783 -13.461777 -13.461777 -6.2627692 -1.3448078 1.0695674 -18.513067 -13.461777 0 1404800 -13.461953 -13.461953 0.30530849 0.33251658 0.27473699 0.30867191 -13.461953 0 1404900 -13.46198 -13.46198 0.13427738 0.12568082 0.09583429 0.18131704 -13.46198 0 1405000 -13.46198 -13.46198 0.063380057 0.013305914 0.10716817 0.069666088 -13.46198 0 1405100 -13.46198 -13.46198 -0.03929049 -0.012700794 -0.04833168 -0.056838995 -13.46198 0 1405200 -13.46198 -13.46198 -0.0030430689 -0.0030263141 -0.0029133915 -0.003189501 -13.46198 0 1405300 -13.46198 -13.46198 0.00051517627 0.00028577177 0.00028662011 0.00097313694 -13.46198 0 1405400 -13.46198 -13.46198 -7.6431235e-05 -6.7179694e-06 2.0177226e-05 -0.00024275296 -13.46198 0 1405500 -13.46198 -13.46198 -7.8503478e-05 -8.677954e-05 -0.00018080835 3.2077455e-05 -13.46198 0 1405600 -13.46198 -13.46198 -2.7212869e-07 -2.7938598e-07 -1.0261422e-06 4.8914217e-07 -13.46198 0 1405646 -13.46198 -13.46198 -8.9294021e-08 -9.3880583e-08 -3.5735368e-08 -1.3826611e-07 -13.46198 0 Loop time of 5.53527 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4617768812 -13.4619803127 -13.4619803127 Force two-norm initial, final = 0.0615525 7.76601e-10 Force max component initial, final = 0.0601025 4.48889e-10 Final line search alpha, max atom move = 1 4.48889e-10 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3533 | 5.3533 | 5.3533 | 0.0 | 96.71 Neigh | 0.020017 | 0.020017 | 0.020017 | 0.0 | 0.36 Comm | 0.041342 | 0.041342 | 0.041342 | 0.0 | 0.75 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.02 Other | | 0.1195 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1405646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405646 -13.45408 -13.45408 12.353174 -3.5786538 3.3741796 37.263995 -13.45408 0 1405700 -13.454729 -13.454729 -1.0053618 -0.50718888 -2.8139508 0.3050543 -13.454729 0 1405800 -13.454766 -13.454766 0.40756574 0.27169768 0.49857997 0.45241958 -13.454766 0 1405900 -13.454768 -13.454768 0.043365887 -0.156711 0.46912697 -0.18231831 -13.454768 0 1406000 -13.454769 -13.454769 -0.31154186 -0.41919252 -0.34583089 -0.16960218 -13.454769 0 1406100 -13.454769 -13.454769 0.021920602 0.058111798 0.00581742 0.0018325884 -13.454769 0 1406200 -13.454769 -13.454769 -0.015974541 -0.02252147 0.016645241 -0.042047394 -13.454769 0 1406300 -13.454769 -13.454769 -0.0060089107 -0.0036973376 -0.016796135 0.0024667404 -13.454769 0 1406400 -13.454769 -13.454769 -0.00059577366 -0.00045191873 -0.00065934378 -0.00067605846 -13.454769 0 1406500 -13.454769 -13.454769 -0.000505788 6.5949953e-05 -0.00081312339 -0.00077019056 -13.454769 0 1406600 -13.454769 -13.454769 -4.2220526e-05 -8.9272922e-05 2.2506476e-05 -5.9895132e-05 -13.454769 0 1406700 -13.454769 -13.454769 -6.3290841e-08 5.2515699e-08 -3.013752e-07 5.8986976e-08 -13.454769 0 1406735 -13.454769 -13.454769 -1.1961428e-07 -1.0712198e-08 -2.1584495e-07 -1.3228569e-07 -13.454769 0 Loop time of 7.01097 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4540795587 -13.45476903 -13.45476903 Force two-norm initial, final = 0.124397 1.14448e-09 Force max component initial, final = 0.120948 7.00822e-10 Final line search alpha, max atom move = 0.5 3.50411e-10 Iterations, force evaluations = 1089 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7856 | 6.7856 | 6.7856 | 0.0 | 96.79 Neigh | 0.022483 | 0.022483 | 0.022483 | 0.0 | 0.32 Comm | 0.051435 | 0.051435 | 0.051435 | 0.0 | 0.73 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.02 Other | | 0.15 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 1406735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406735 -13.447716 -13.447716 11.198718 -3.3211377 3.019531 33.897762 -13.447716 0 1406800 -13.448272 -13.448272 0.30123689 0.36336489 0.3301937 0.21015209 -13.448272 0 1406900 -13.448285 -13.448285 0.033108786 0.084783539 0.042928532 -0.028385712 -13.448285 0 1407000 -13.448285 -13.448285 0.014868062 0.093761454 0.064978248 -0.11413552 -13.448285 0 1407100 -13.448285 -13.448285 -0.00071353664 -0.0013828459 0.012664622 -0.013422385 -13.448285 0 1407200 -13.448285 -13.448285 0.0014177054 0.0010960086 -0.0032596804 0.006416788 -13.448285 0 1407300 -13.448285 -13.448285 -0.0010629245 -0.0015149318 -0.00045578927 -0.0012180523 -13.448285 0 1407346 -13.448285 -13.448285 5.0916772e-05 8.4337168e-06 0.0001686977 -2.4381101e-05 -13.448285 0 Loop time of 3.89168 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.447715683 -13.4482848985 -13.4482848985 Force two-norm initial, final = 0.113171 6.87838e-07 Force max component initial, final = 0.110068 5.47962e-07 Final line search alpha, max atom move = 1 5.47962e-07 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.761 | 3.761 | 3.761 | 0.0 | 96.64 Neigh | 0.01633 | 0.01633 | 0.01633 | 0.0 | 0.42 Comm | 0.029263 | 0.029263 | 0.029263 | 0.0 | 0.75 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.02 Other | | 0.0843 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 1407346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407346 -13.442326 -13.442326 9.54879 -3.261042 2.5525375 29.354875 -13.442326 0 1407400 -13.44272 -13.44272 0.11100357 0.51930018 1.6241023 -1.8103918 -13.44272 0 1407500 -13.442744 -13.442744 0.30810412 0.90095492 -0.042271777 0.06562921 -13.442744 0 1407600 -13.44275 -13.44275 -0.23636419 -0.019960093 -0.10037771 -0.58875477 -13.44275 0 1407700 -13.44275 -13.44275 0.0032165814 0.00057925694 0.0045313274 0.0045391599 -13.44275 0 1407800 -13.44275 -13.44275 -0.011398191 0.0010437712 -0.016970664 -0.018267681 -13.44275 0 1407900 -13.44275 -13.44275 0.0078390016 -0.002358677 0.0097701953 0.016105486 -13.44275 0 1408000 -13.44275 -13.44275 0.0117641 0.010055253 0.018566895 0.0066701535 -13.44275 0 1408100 -13.44275 -13.44275 0.0022540844 0.0021168779 0.0003934074 0.004251968 -13.44275 0 1408200 -13.44275 -13.44275 0.00041769474 0.00060620883 0.00098229589 -0.00033542049 -13.44275 0 1408300 -13.44275 -13.44275 -2.9943646e-05 -1.2155012e-05 1.7814999e-05 -9.5490925e-05 -13.44275 0 1408400 -13.44275 -13.44275 1.0151921e-05 -9.7477319e-06 7.9305867e-06 3.2272908e-05 -13.44275 0 1408403 -13.44275 -13.44275 1.3957457e-09 2.3248516e-07 -3.5906462e-07 1.3076669e-07 -13.44275 0 Loop time of 6.8623 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4423264428 -13.4427504255 -13.4427504255 Force two-norm initial, final = 0.0980939 4.53953e-08 Force max component initial, final = 0.0953549 9.26653e-09 Final line search alpha, max atom move = 0.5 4.63326e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6441 | 6.6441 | 6.6441 | 0.0 | 96.82 Neigh | 0.019755 | 0.019755 | 0.019755 | 0.0 | 0.29 Comm | 0.049854 | 0.049854 | 0.049854 | 0.0 | 0.73 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.02 Other | | 0.1473 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 1408403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408403 -13.43797 -13.43797 7.7146975 -2.6470629 2.0111067 23.780049 -13.43797 0 1408500 -13.438244 -13.438244 -0.18684258 -0.52245125 0.29425738 -0.33233388 -13.438244 0 1408600 -13.438248 -13.438248 0.26304268 0.24592123 0.48474199 0.058464825 -13.438248 0 1408700 -13.43825 -13.43825 -0.046129292 0.092742882 -0.31731764 0.086186885 -13.43825 0 1408800 -13.438253 -13.438253 0.26456546 0.2341439 0.070677839 0.48887465 -13.438253 0 1408900 -13.438253 -13.438253 0.013015694 -0.0157922 0.0030626292 0.051776654 -13.438253 0 1409000 -13.438253 -13.438253 -0.0070332957 -0.012703198 -0.022115947 0.013719258 -13.438253 0 1409100 -13.438253 -13.438253 -0.0043590202 -0.0068970582 -0.0051679608 -0.0010120416 -13.438253 0 1409200 -13.438253 -13.438253 -0.0055779306 -0.0099990965 -0.0033201989 -0.0034144963 -13.438253 0 1409300 -13.438253 -13.438253 8.9654408e-06 7.2405293e-06 4.4868614e-06 1.5168932e-05 -13.438253 0 1409400 -13.438253 -13.438253 -1.5179313e-06 -1.0398099e-06 -4.305029e-06 7.9104512e-07 -13.438253 0 1409466 -13.438253 -13.438253 1.7194576e-08 9.4752896e-09 1.3171339e-08 2.89371e-08 -13.438253 0 Loop time of 6.86353 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.437969606 -13.4382529882 -13.4382529882 Force two-norm initial, final = 0.0794725 3.44894e-10 Force max component initial, final = 0.0772728 9.40296e-11 Final line search alpha, max atom move = 0.5 4.70148e-11 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6496 | 6.6496 | 6.6496 | 0.0 | 96.88 Neigh | 0.016289 | 0.016289 | 0.016289 | 0.0 | 0.24 Comm | 0.049836 | 0.049836 | 0.049836 | 0.0 | 0.73 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.02 Other | | 0.1464 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1409466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409466 -13.43465 -13.43465 5.9347498 -2.044946 1.5433773 18.305818 -13.43465 0 1409500 -13.434801 -13.434801 0.90359385 1.8460381 0.83504825 0.029695205 -13.434801 0 1409600 -13.434817 -13.434817 0.019082371 0.70833872 0.18465153 -0.83574314 -13.434817 0 1409700 -13.434818 -13.434818 -0.017776047 -0.20359622 0.0081822075 0.14208587 -13.434818 0 1409800 -13.434818 -13.434818 0.0032831782 -0.014157873 0.046022526 -0.022015118 -13.434818 0 1409900 -13.434818 -13.434818 0.011917809 -0.010794713 0.035831449 0.010716691 -13.434818 0 1410000 -13.434818 -13.434818 0.0010101099 -0.0032536688 0.0051039268 0.0011800717 -13.434818 0 1410100 -13.434818 -13.434818 -0.0014747002 -0.0019695443 0.00024752852 -0.0027020847 -13.434818 0 1410170 -13.434818 -13.434818 -2.0851475e-06 8.7576331e-06 -1.7976455e-05 2.9633792e-06 -13.434818 0 Loop time of 4.50026 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4346503082 -13.4348182715 -13.4348182715 Force two-norm initial, final = 0.0611643 2.70905e-07 Force max component initial, final = 0.0595016 5.84431e-08 Final line search alpha, max atom move = 0.5 2.92215e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3497 | 4.3497 | 4.3497 | 0.0 | 96.66 Neigh | 0.018902 | 0.018902 | 0.018902 | 0.0 | 0.42 Comm | 0.033867 | 0.033867 | 0.033867 | 0.0 | 0.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.02 Other | | 0.09685 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1410170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410170 -13.432366 -13.432366 4.0925204 -1.295385 1.0341331 12.538813 -13.432366 0 1410200 -13.432439 -13.432439 1.846968 1.5261321 2.806392 1.2083799 -13.432439 0 1410300 -13.432446 -13.432446 0.0015026333 0.0016545878 0.0028240579 2.9254194e-05 -13.432446 0 1410400 -13.432446 -13.432446 -0.00061699569 -0.0016788874 -0.0070054621 0.0068333624 -13.432446 0 1410500 -13.432446 -13.432446 -0.0019751392 -0.0014489054 -8.8142696e-05 -0.0043883696 -13.432446 0 1410600 -13.432446 -13.432446 -8.7246425e-05 -0.0001398201 -2.9636342e-05 -9.2282836e-05 -13.432446 0 1410700 -13.432446 -13.432446 2.8357805e-05 2.0775417e-05 4.9404626e-05 1.489337e-05 -13.432446 0 1410701 -13.432446 -13.432446 3.1836113e-06 1.1482381e-05 -7.1399646e-06 5.2084174e-06 -13.432446 0 Loop time of 3.44979 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4323655107 -13.4324459904 -13.4324459904 Force two-norm initial, final = 0.0418618 5.12298e-08 Force max component initial, final = 0.0407657 3.73376e-08 Final line search alpha, max atom move = 1 3.73376e-08 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3369 | 3.3369 | 3.3369 | 0.0 | 96.73 Neigh | 0.011717 | 0.011717 | 0.011717 | 0.0 | 0.34 Comm | 0.025607 | 0.025607 | 0.025607 | 0.0 | 0.74 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.02 Other | | 0.07483 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 1410701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410701 -13.431107 -13.431107 2.180634 -0.96668616 0.61588046 6.8927077 -13.431107 0 1410800 -13.431131 -13.431131 0.02979561 -0.15497187 0.34013681 -0.095778111 -13.431131 0 1410900 -13.431131 -13.431131 0.029821069 0.14583273 -0.06924679 0.01287727 -13.431131 0 1411000 -13.431131 -13.431131 0.024919483 0.038072435 0.0010185625 0.03566745 -13.431131 0 1411100 -13.431131 -13.431131 -0.0066124125 -0.036032421 0.024589024 -0.0083938404 -13.431131 0 1411200 -13.431131 -13.431131 0.0012198599 0.001585027 0.00057655204 0.0014980006 -13.431131 0 1411300 -13.431131 -13.431131 -2.1268875e-05 5.5294993e-05 -6.4753987e-05 -5.4347631e-05 -13.431131 0 1411400 -13.431131 -13.431131 -1.7026694e-05 -4.5833235e-05 5.2925081e-06 -1.0539356e-05 -13.431131 0 1411405 -13.431131 -13.431131 8.1719435e-07 -5.1445245e-07 2.4015026e-06 5.6453289e-07 -13.431131 0 Loop time of 4.4406 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4311066765 -13.4311314924 -13.4311314924 Force two-norm initial, final = 0.0231261 1.43778e-08 Force max component initial, final = 0.0224129 7.80953e-09 Final line search alpha, max atom move = 0.5 3.90477e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3011 | 4.3011 | 4.3011 | 0.0 | 96.86 Neigh | 0.010184 | 0.010184 | 0.010184 | 0.0 | 0.23 Comm | 0.032647 | 0.032647 | 0.032647 | 0.0 | 0.74 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.02 Other | | 0.09574 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1411405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411405 -13.430859 -13.430859 0.49436597 -0.079359438 0.12056748 1.4418899 -13.430859 0 1411500 -13.43086 -13.43086 -0.000864047 -0.0010478811 -0.0013605281 -0.00018373178 -13.43086 0 1411600 -13.43086 -13.43086 0.00015894079 7.186365e-05 5.0980448e-07 0.00040444892 -13.43086 0 1411700 -13.43086 -13.43086 2.5085827e-06 6.1598795e-06 8.1451162e-06 -6.7792475e-06 -13.43086 0 1411760 -13.43086 -13.43086 -4.0379866e-09 5.4908763e-08 -4.5950146e-08 -2.1072576e-08 -13.43086 0 Loop time of 2.29537 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4308593854 -13.4308604952 -13.4308604952 Force two-norm initial, final = 0.00479834 9.51974e-09 Force max component initial, final = 0.00468898 2.57926e-09 Final line search alpha, max atom move = 0.5 1.28963e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2285 | 2.2285 | 2.2285 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01656 | 0.01656 | 0.01656 | 0.0 | 0.72 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.02 Other | | 0.04985 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411760 -13.431623 -13.431623 -1.2161879 0.5147122 -0.31498786 -3.8482879 -13.431623 0 1411800 -13.43163 -13.43163 -0.068638814 -0.046830176 -0.11833708 -0.040749183 -13.43163 0 1411900 -13.431631 -13.431631 0.16917628 0.18152895 0.084536056 0.24146383 -13.431631 0 1412000 -13.431631 -13.431631 -0.010400999 -0.0016516874 -0.013553758 -0.015997552 -13.431631 0 1412100 -13.431631 -13.431631 0.0032219741 0.005800733 -0.0087276533 0.012592843 -13.431631 0 1412200 -13.431631 -13.431631 -0.005083812 -0.0086496089 -0.0023679923 -0.0042338349 -13.431631 0 1412300 -13.431631 -13.431631 -1.3013271e-05 7.2186391e-06 -6.2354568e-06 -4.0022995e-05 -13.431631 0 1412400 -13.431631 -13.431631 2.5589626e-06 3.8980158e-06 3.0423295e-06 7.365425e-07 -13.431631 0 1412500 -13.431631 -13.431631 -7.1606596e-08 1.5903657e-07 -2.6721043e-07 -1.0664593e-07 -13.431631 0 1412600 -13.431631 -13.431631 -5.4499855e-09 1.2082236e-09 -2.4031702e-08 6.4735222e-09 -13.431631 0 1412700 -13.431631 -13.431631 -5.127053e-09 -1.1290904e-08 -1.7038909e-09 -2.3863637e-09 -13.431631 0 1412800 -13.431631 -13.431631 3.668268e-11 1.7066549e-10 -4.3227038e-10 3.7165293e-10 -13.431631 0 1412865 -13.431631 -13.431631 4.9758128e-11 1.3342838e-10 -1.2901773e-10 1.4486374e-10 -13.431631 0 Loop time of 7.13313 on 1 procs for 1105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4316226309 -13.431630696 -13.431630696 Force two-norm initial, final = 0.0128957 7.72619e-13 Force max component initial, final = 0.0125148 4.71102e-13 Final line search alpha, max atom move = 1 4.71102e-13 Iterations, force evaluations = 1105 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9238 | 6.9238 | 6.9238 | 0.0 | 97.07 Neigh | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 0.02 Comm | 0.051404 | 0.051404 | 0.051404 | 0.0 | 0.72 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.02 Other | | 0.1548 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 1412865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412865 -13.433405 -13.433405 -2.9898731 1.014126 -0.76762445 -9.2161209 -13.433405 0 1412900 -13.433447 -13.433447 0.08686894 0.17433682 0.19852637 -0.11225637 -13.433447 0 1413000 -13.433449 -13.433449 0.22248491 0.10538904 0.17613993 0.38592576 -13.433449 0 1413100 -13.43345 -13.43345 0.12876077 0.08113182 0.23440079 0.070749717 -13.43345 0 1413200 -13.43345 -13.43345 0.047407464 0.050497016 0.063158594 0.02856678 -13.43345 0 1413300 -13.43345 -13.43345 -0.00053799489 -0.0070498445 0.017556625 -0.012120765 -13.43345 0 1413400 -13.43345 -13.43345 -0.0016955758 -0.00096647266 -0.0015838932 -0.0025363614 -13.43345 0 1413500 -13.43345 -13.43345 -0.00078244669 0.00076790689 -0.0025513047 -0.00056394223 -13.43345 0 1413600 -13.43345 -13.43345 0.00011548328 -4.8637618e-05 9.3728371e-05 0.00030135909 -13.43345 0 1413700 -13.43345 -13.43345 6.8410264e-06 6.2299345e-05 1.130496e-05 -5.3081226e-05 -13.43345 0 1413800 -13.43345 -13.43345 -2.5438426e-05 -8.926382e-06 -4.5429961e-05 -2.1958934e-05 -13.43345 0 1413900 -13.43345 -13.43345 1.2117572e-05 -1.3248286e-06 1.1971246e-05 2.5706298e-05 -13.43345 0 1413927 -13.43345 -13.43345 -5.9919322e-09 -1.236228e-06 1.4331849e-07 1.0749337e-06 -13.43345 0 Loop time of 6.83578 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4334046364 -13.4334502854 -13.4334502854 Force two-norm initial, final = 0.0307779 7.67326e-09 Force max component initial, final = 0.0299696 4.0195e-09 Final line search alpha, max atom move = 0.5 2.00975e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6302 | 6.6302 | 6.6302 | 0.0 | 96.99 Neigh | 0.0069573 | 0.0069573 | 0.0069573 | 0.0 | 0.10 Comm | 0.049719 | 0.049719 | 0.049719 | 0.0 | 0.73 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.02 Other | | 0.1475 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413927 -13.436211 -13.436211 -4.5061273 1.6023428 -1.1019477 -14.018777 -13.436211 0 1414000 -13.436321 -13.436321 0.054184229 -0.16870507 1.0882943 -0.7570365 -13.436321 0 1414100 -13.436322 -13.436322 -0.0056193971 -0.0065704443 -0.014198425 0.0039106777 -13.436322 0 1414200 -13.436322 -13.436322 0.00076221211 -0.0010482741 -0.0014998121 0.0048347225 -13.436322 0 1414300 -13.436322 -13.436322 0.00012564253 -5.8100945e-05 -5.8420114e-05 0.00049344864 -13.436322 0 1414400 -13.436322 -13.436322 1.38415e-05 1.2285765e-05 6.1433237e-05 -3.2194502e-05 -13.436322 0 1414500 -13.436322 -13.436322 -7.6058013e-06 -9.8945974e-06 -1.0122516e-05 -2.8002902e-06 -13.436322 0 1414600 -13.436322 -13.436322 4.5865731e-07 4.7013424e-07 2.341714e-07 6.716663e-07 -13.436322 0 1414700 -13.436322 -13.436322 -1.950141e-10 -1.5843693e-08 3.6454449e-09 1.1613206e-08 -13.436322 0 1414800 -13.436322 -13.436322 -5.7978744e-11 2.6141711e-09 -2.7823384e-09 -5.7689508e-12 -13.436322 0 1414900 -13.436322 -13.436322 -3.5856553e-09 -5.9893747e-09 1.0313409e-09 -5.7989319e-09 -13.436322 0 1415000 -13.436322 -13.436322 5.0361914e-11 2.9424436e-10 -1.7372853e-11 -1.2578576e-10 -13.436322 0 1415032 -13.436322 -13.436322 3.739529e-10 3.3371593e-10 3.642065e-10 4.2393628e-10 -13.436322 0 Loop time of 7.11342 on 1 procs for 1105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4362109074 -13.43632181 -13.43632181 Force two-norm initial, final = 0.0468514 2.14985e-12 Force max component initial, final = 0.0455816 1.37842e-12 Final line search alpha, max atom move = 1 1.37842e-12 Iterations, force evaluations = 1105 2205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9 | 6.9 | 6.9 | 0.0 | 97.00 Neigh | 0.0089598 | 0.0089598 | 0.0089598 | 0.0 | 0.13 Comm | 0.0511 | 0.0511 | 0.0511 | 0.0 | 0.72 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.02 Other | | 0.1519 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1415032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415032 -13.440054 -13.440054 -6.075097 2.135514 -1.5115329 -18.849272 -13.440054 0 1415100 -13.440249 -13.440249 0.014976042 0.26943663 -0.10099775 -0.12351075 -13.440249 0 1415200 -13.440258 -13.440258 -0.047916147 -0.001591866 0.0017846532 -0.14394123 -13.440258 0 1415300 -13.440258 -13.440258 -0.0044517242 -0.028642611 -0.042708691 0.057996129 -13.440258 0 1415400 -13.440258 -13.440258 -0.0010624832 -0.0056466808 -0.00014281139 0.0026020425 -13.440258 0 1415500 -13.440258 -13.440258 0.00024843102 0.00034009169 7.1052096e-05 0.00033414928 -13.440258 0 1415600 -13.440258 -13.440258 4.8841522e-05 6.8807044e-05 -2.7123256e-05 0.00010484078 -13.440258 0 1415648 -13.440258 -13.440258 -5.8317201e-05 -1.4757081e-05 -6.3475278e-05 -9.6719245e-05 -13.440258 0 Loop time of 3.99538 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4400543225 -13.4402576952 -13.4402576952 Force two-norm initial, final = 0.0629867 3.90162e-07 Force max component initial, final = 0.0612761 3.14422e-07 Final line search alpha, max atom move = 1 3.14422e-07 Iterations, force evaluations = 616 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8614 | 3.8614 | 3.8614 | 0.0 | 96.65 Neigh | 0.018556 | 0.018556 | 0.018556 | 0.0 | 0.46 Comm | 0.029375 | 0.029375 | 0.029375 | 0.0 | 0.74 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.02 Other | | 0.08524 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415648 -13.444932 -13.444932 -7.6315251 2.3990809 -1.9658225 -23.327834 -13.444932 0 1415700 -13.445236 -13.445236 -0.88511973 -1.6927213 -0.75053571 -0.21210216 -13.445236 0 1415800 -13.44525 -13.44525 0.060004426 0.07746871 0.052463473 0.050081094 -13.44525 0 1415900 -13.44525 -13.44525 0.0022152112 0.0039747796 0.018034335 -0.015363481 -13.44525 0 1416000 -13.44525 -13.44525 -0.00059675763 0.00031342292 0.00023891813 -0.0023426139 -13.44525 0 1416100 -13.44525 -13.44525 -0.0030098663 0.0028222898 -0.0049856392 -0.0068662494 -13.44525 0 1416200 -13.44525 -13.44525 -0.00085021317 0.0086498552 -0.011560507 0.00036001267 -13.44525 0 1416300 -13.44525 -13.44525 0.0019771824 0.0013724286 0.0016297301 0.0029293885 -13.44525 0 1416400 -13.44525 -13.44525 0.00028225896 0.00036430515 -2.3750083e-05 0.00050622182 -13.44525 0 1416500 -13.44525 -13.44525 3.0467603e-06 7.3585472e-06 3.4315927e-06 -1.6498591e-06 -13.44525 0 1416594 -13.44525 -13.44525 -4.9759537e-10 7.3934926e-10 -8.9825892e-10 -1.3338765e-09 -13.44525 0 Loop time of 6.16472 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.444931826 -13.4452501298 -13.4452501298 Force two-norm initial, final = 0.0778921 7.46737e-12 Force max component initial, final = 0.0758159 4.33518e-12 Final line search alpha, max atom move = 0.5 2.16759e-12 Iterations, force evaluations = 946 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9568 | 5.9568 | 5.9568 | 0.0 | 96.63 Neigh | 0.028233 | 0.028233 | 0.028233 | 0.0 | 0.46 Comm | 0.045989 | 0.045989 | 0.045989 | 0.0 | 0.75 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.02 Other | | 0.1325 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 1416594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416594 -13.450804 -13.450804 -9.0114513 2.703888 -2.2858463 -27.452395 -13.450804 0 1416600 -13.4511 -13.4511 1.5343141 3.924761 2.7312428 -2.0530616 -13.4511 0 1416700 -13.451249 -13.451249 0.027823708 0.027014328 -0.062833578 0.11929037 -13.451249 0 1416800 -13.451251 -13.451251 -0.076134026 -0.063221589 -0.23090012 0.065719628 -13.451251 0 1416900 -13.451252 -13.451252 -0.017999481 -0.010958644 -0.026015333 -0.017024464 -13.451252 0 1417000 -13.451252 -13.451252 0.0092918577 0.0066322519 0.016594893 0.0046484279 -13.451252 0 1417100 -13.451252 -13.451252 0.00011658784 -0.0026979604 0.00047760538 0.0025701185 -13.451252 0 1417200 -13.451252 -13.451252 -0.0014172792 -0.0017697311 -0.00086546518 -0.0016166413 -13.451252 0 1417300 -13.451252 -13.451252 0.0013499413 0.0013142115 0.0013999215 0.001335691 -13.451252 0 1417400 -13.451252 -13.451252 -0.00020686835 -8.4309263e-05 -0.0004231549 -0.00011314089 -13.451252 0 1417500 -13.451252 -13.451252 6.9608932e-06 3.8912954e-05 -2.9073182e-05 1.1042908e-05 -13.451252 0 1417600 -13.451252 -13.451252 2.5108954e-06 2.5869862e-06 1.3730711e-06 3.5726289e-06 -13.451252 0 1417651 -13.451252 -13.451252 -4.8036959e-10 1.6871034e-10 1.2761631e-09 -2.8859822e-09 -13.451252 0 Loop time of 6.90315 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4508036171 -13.4512515989 -13.4512515989 Force two-norm initial, final = 0.0915987 3.54893e-10 Force max component initial, final = 0.0891925 7.81278e-11 Final line search alpha, max atom move = 0.5 3.90639e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6695 | 6.6695 | 6.6695 | 0.0 | 96.61 Neigh | 0.032515 | 0.032515 | 0.032515 | 0.0 | 0.47 Comm | 0.051586 | 0.051586 | 0.051586 | 0.0 | 0.75 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.02 Other | | 0.1482 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417651 -13.45755 -13.45755 -10.03373 2.9521664 -2.6643577 -30.388998 -13.45755 0 1417700 -13.458101 -13.458101 -0.50337794 -0.37115346 -0.90840679 -0.23057357 -13.458101 0 1417800 -13.458112 -13.458112 0.047846396 0.047644842 0.026352979 0.069541367 -13.458112 0 1417900 -13.458113 -13.458113 0.016146358 -0.048685326 0.065590665 0.031533736 -13.458113 0 1418000 -13.458114 -13.458114 -0.0099360454 -0.068315908 0.087024522 -0.04851675 -13.458114 0 1418100 -13.458114 -13.458114 -0.0032910072 -0.0092406101 -0.00085119747 0.00021878594 -13.458114 0 1418200 -13.458114 -13.458114 -0.00012584118 -0.00079668837 0.00090012394 -0.0004809591 -13.458114 0 1418283 -13.458114 -13.458114 0.00056946781 0.00047521633 -0.00026786175 0.0015010488 -13.458114 0 Loop time of 4.0463 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4575500244 -13.4581142594 -13.4581142594 Force two-norm initial, final = 0.10144 5.26465e-06 Force max component initial, final = 0.0986967 4.87525e-06 Final line search alpha, max atom move = 1 4.87525e-06 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8978 | 3.8978 | 3.8978 | 0.0 | 96.33 Neigh | 0.029634 | 0.029634 | 0.029634 | 0.0 | 0.73 Comm | 0.031212 | 0.031212 | 0.031212 | 0.0 | 0.77 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.02 Other | | 0.0868 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1418283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418283 -13.464888 -13.464888 -10.565076 3.0782946 -2.8558352 -31.917689 -13.464888 0 1418300 -13.465434 -13.465434 -1.4938092 -1.527746 -1.1354125 -1.818269 -13.465434 0 1418400 -13.46553 -13.46553 0.01241522 -0.029556987 0.18996935 -0.1231667 -13.46553 0 1418500 -13.465531 -13.465531 0.067751894 0.065102664 0.15547355 -0.017320536 -13.465531 0 1418600 -13.465531 -13.465531 0.016055431 0.039220003 -0.010249378 0.019195668 -13.465531 0 1418700 -13.465531 -13.465531 -0.0002312896 -0.0013760493 0.00083478311 -0.00015260259 -13.465531 0 1418800 -13.465531 -13.465531 1.9988003e-05 6.844827e-05 -3.0405866e-05 2.1921605e-05 -13.465531 0 1418900 -13.465531 -13.465531 -1.5881645e-06 -3.2046047e-06 2.8666226e-08 -1.5885549e-06 -13.465531 0 1418995 -13.465531 -13.465531 8.0103484e-09 1.1321776e-08 6.3338624e-09 6.3754071e-09 -13.465531 0 Loop time of 4.56026 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4648877873 -13.465530615 -13.465530615 Force two-norm initial, final = 0.106572 2.13603e-10 Force max component initial, final = 0.103619 4.06892e-11 Final line search alpha, max atom move = 0.5 2.03446e-11 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3878 | 4.3878 | 4.3878 | 0.0 | 96.22 Neigh | 0.038237 | 0.038237 | 0.038237 | 0.0 | 0.84 Comm | 0.035135 | 0.035135 | 0.035135 | 0.0 | 0.77 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.09813 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 1418995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418995 -13.472323 -13.472323 -10.463557 2.8734335 -2.903497 -31.360608 -13.472323 0 1419000 -13.472732 -13.472732 2.5675096 10.25026 9.1176711 -11.665403 -13.472732 0 1419100 -13.472947 -13.472947 -0.29555929 -0.21377871 -0.32798 -0.34491915 -13.472947 0 1419200 -13.47295 -13.47295 0.015456471 0.029740384 0.016775052 -0.00014602121 -13.47295 0 1419300 -13.47295 -13.47295 0.0023720936 0.0041543674 0.002167726 0.00079418755 -13.47295 0 1419400 -13.47295 -13.47295 -0.00028368713 -0.00049227249 -0.00058234957 0.00022356067 -13.47295 0 1419500 -13.47295 -13.47295 -3.7739853e-05 1.8875527e-05 -1.0319105e-05 -0.00012177598 -13.47295 0 1419600 -13.47295 -13.47295 1.3018143e-05 1.3724081e-05 1.5049877e-05 1.028047e-05 -13.47295 0 1419700 -13.47295 -13.47295 1.3014692e-08 9.1192678e-09 1.3726115e-08 1.6198695e-08 -13.47295 0 1419800 -13.47295 -13.47295 4.9500993e-08 3.5865558e-08 6.5525925e-08 4.7111497e-08 -13.47295 0 1419860 -13.47295 -13.47295 -1.9040128e-08 -1.4071712e-08 -2.4435353e-08 -1.8613318e-08 -13.47295 0 Loop time of 5.70109 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4723226148 -13.4729496915 -13.4729496915 Force two-norm initial, final = 0.104698 1.09799e-10 Force max component initial, final = 0.101767 7.92678e-11 Final line search alpha, max atom move = 1 7.92678e-11 Iterations, force evaluations = 865 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5059 | 5.5059 | 5.5059 | 0.0 | 96.58 Neigh | 0.028456 | 0.028456 | 0.028456 | 0.0 | 0.50 Comm | 0.042774 | 0.042774 | 0.042774 | 0.0 | 0.75 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.02 Other | | 0.1228 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 30 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 : 1419860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419860 -13.479 -13.479 -9.4103883 2.2438595 -2.8939603 -27.581064 -13.479 0 1419900 -13.479453 -13.479453 -0.77299755 0.47835693 -1.069502 -1.7278475 -13.479453 0 1420000 -13.479483 -13.479483 0.24489789 0.10940438 0.13889642 0.48639288 -13.479483 0 1420100 -13.479483 -13.479483 0.060044016 0.030991432 0.12048183 0.028658781 -13.479483 0 1420200 -13.479483 -13.479483 -0.014465817 0.0088472739 -0.035175558 -0.017069167 -13.479483 0 1420300 -13.479483 -13.479483 -0.0011238755 0.0033948247 -0.0014911204 -0.0052753308 -13.479483 0 1420400 -13.479483 -13.479483 0.00023280639 8.4516819e-06 0.00094365997 -0.00025369248 -13.479483 0 1420500 -13.479483 -13.479483 0.00010270328 9.2305509e-05 0.00013077908 8.5025243e-05 -13.479483 0 1420600 -13.479483 -13.479483 1.1614385e-06 1.9337258e-06 1.1647015e-06 3.8588826e-07 -13.479483 0 1420635 -13.479483 -13.479483 -3.7200219e-10 4.0639347e-08 -5.2188838e-08 1.0433485e-08 -13.479483 0 Loop time of 4.98709 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.478999951 -13.4794832968 -13.4794832968 Force two-norm initial, final = 0.0920952 4.45564e-09 Force max component initial, final = 0.0894659 9.61219e-10 Final line search alpha, max atom move = 0.5 4.8061e-10 Iterations, force evaluations = 775 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8087 | 4.8087 | 4.8087 | 0.0 | 96.42 Neigh | 0.031709 | 0.031709 | 0.031709 | 0.0 | 0.64 Comm | 0.038116 | 0.038116 | 0.038116 | 0.0 | 0.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.02 Other | | 0.1075 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 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 : 1420635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420635 -13.483741 -13.483741 -6.5573243 1.5118032 -2.0902538 -19.093522 -13.483741 0 1420700 -13.483969 -13.483969 -0.69261923 0.15743691 -1.2410394 -0.99425523 -13.483969 0 1420800 -13.483971 -13.483971 0.012915076 0.053249419 -0.0061206947 -0.008383496 -13.483971 0 1420900 -13.483971 -13.483971 0.044643037 0.015307754 0.039738253 0.078883105 -13.483971 0 1421000 -13.483971 -13.483971 0.0078536677 0.0092535391 0.013577594 0.0007298705 -13.483971 0 1421100 -13.483971 -13.483971 -0.0016028349 -0.003467039 -0.00047627107 -0.00086519472 -13.483971 0 1421200 -13.483971 -13.483971 8.0563603e-05 4.1254314e-06 -1.4508529e-05 0.00025207391 -13.483971 0 1421270 -13.483971 -13.483971 -7.5383827e-06 2.7070617e-06 -2.1969664e-05 -3.3525456e-06 -13.483971 0 Loop time of 4.16819 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4837407044 -13.4839711416 -13.4839711416 Force two-norm initial, final = 0.0637829 7.38747e-08 Force max component initial, final = 0.061913 7.12265e-08 Final line search alpha, max atom move = 1 7.12265e-08 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0268 | 4.0268 | 4.0268 | 0.0 | 96.61 Neigh | 0.021308 | 0.021308 | 0.021308 | 0.0 | 0.51 Comm | 0.030533 | 0.030533 | 0.030533 | 0.0 | 0.73 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.02 Other | | 0.08866 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421270 -13.485339 -13.485339 -1.9993232 0.85674006 -0.80710105 -6.0476085 -13.485339 0 1421300 -13.485361 -13.485361 -0.15571809 -0.55764856 0.50576359 -0.4152693 -13.485361 0 1421400 -13.485362 -13.485362 0.083070016 0.10200239 0.074871868 0.072335789 -13.485362 0 1421500 -13.485362 -13.485362 -0.016893312 -0.0061204744 -0.054249257 0.0096897952 -13.485362 0 1421600 -13.485362 -13.485362 -0.01307337 -0.035557685 0.033517724 -0.03718015 -13.485362 0 1421700 -13.485362 -13.485362 0.0034553329 -0.018007206 0.02067431 0.0076988952 -13.485362 0 1421800 -13.485362 -13.485362 0.00016455592 0.0001364471 0.00010489392 0.00025232674 -13.485362 0 1421900 -13.485362 -13.485362 2.9825631e-06 -7.2528099e-06 6.6584181e-07 1.5534657e-05 -13.485362 0 1421983 -13.485362 -13.485362 6.725833e-08 3.6871917e-08 2.0552119e-07 -4.0618112e-08 -13.485362 0 Loop time of 4.63546 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4853394429 -13.4853620298 -13.4853620298 Force two-norm initial, final = 0.0203951 9.84094e-10 Force max component initial, final = 0.0196055 6.6624e-10 Final line search alpha, max atom move = 0.5 3.3312e-10 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4978 | 4.4978 | 4.4978 | 0.0 | 97.03 Neigh | 0.0052421 | 0.0052421 | 0.0052421 | 0.0 | 0.11 Comm | 0.033 | 0.033 | 0.033 | 0.0 | 0.71 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.02 Other | | 0.09848 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 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 : 1421983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421983 -13.483198 -13.483198 3.2629338 -0.29074631 0.5809763 9.4985713 -13.483198 0 1422000 -13.483242 -13.483242 0.43729325 0.32491414 0.52053558 0.46643004 -13.483242 0 1422100 -13.48325 -13.48325 -0.0019793368 -0.0030621375 -0.0032459923 0.00037011951 -13.48325 0 1422200 -13.48325 -13.48325 -0.00017990607 -0.00025295041 2.0418768e-05 -0.00030718657 -13.48325 0 1422300 -13.48325 -13.48325 -5.7527558e-06 -1.4059701e-05 1.5823493e-05 -1.902206e-05 -13.48325 0 1422343 -13.48325 -13.48325 -4.7415453e-08 -1.2370106e-05 1.518816e-05 -2.9603004e-06 -13.48325 0 Loop time of 2.28328 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4831977032 -13.4832501813 -13.4832501813 Force two-norm initial, final = 0.0315261 6.97865e-08 Force max component initial, final = 0.0307909 4.92391e-08 Final line search alpha, max atom move = 0.5 2.46195e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2127 | 2.2127 | 2.2127 | 0.0 | 96.91 Neigh | 0.0049951 | 0.0049951 | 0.0049951 | 0.0 | 0.22 Comm | 0.016566 | 0.016566 | 0.016566 | 0.0 | 0.73 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.02 Other | | 0.04855 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 1422343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422343 -13.477855 -13.477855 8.2265952 -1.2351376 1.9980862 23.916837 -13.477855 0 1422400 -13.478145 -13.478145 -0.58971247 0.42771589 -1.0955588 -1.1012946 -13.478145 0 1422500 -13.478163 -13.478163 -0.05111343 0.2966677 -0.49587554 0.045867547 -13.478163 0 1422600 -13.478167 -13.478167 0.10351732 0.056825092 0.46274124 -0.20901437 -13.478167 0 1422700 -13.478169 -13.478169 -0.11127586 -0.22008766 -0.13805284 0.024312904 -13.478169 0 1422800 -13.478169 -13.478169 -0.019320908 0.030608818 -0.063597279 -0.024974262 -13.478169 0 1422900 -13.478169 -13.478169 -0.0074129645 -0.0064683077 -0.015850656 8.0070473e-05 -13.478169 0 1423000 -13.478169 -13.478169 -0.0035868122 -0.006544984 -0.0029186299 -0.0012968228 -13.478169 0 1423100 -13.478169 -13.478169 0.0012155778 0.0022061556 0.0026287431 -0.0011881652 -13.478169 0 1423200 -13.478169 -13.478169 -0.0013906118 -0.00098640609 -0.00078707218 -0.0023983572 -13.478169 0 1423217 -13.478169 -13.478169 0.00048825379 0.00041483432 -0.00017217154 0.0012220986 -13.478169 0 Loop time of 5.51387 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4778552187 -13.4781693774 -13.4781693774 Force two-norm initial, final = 0.0795708 4.39529e-06 Force max component initial, final = 0.0775382 3.96179e-06 Final line search alpha, max atom move = 1 3.96179e-06 Iterations, force evaluations = 874 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3441 | 5.3441 | 5.3441 | 0.0 | 96.92 Neigh | 0.0097942 | 0.0097942 | 0.0097942 | 0.0 | 0.18 Comm | 0.040376 | 0.040376 | 0.040376 | 0.0 | 0.73 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.02 Other | | 0.1185 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 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 : 1423217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423217 -13.470624 -13.470624 11.411393 -2.4683574 2.821876 33.88066 -13.470624 0 1423300 -13.471208 -13.471208 1.2615588 1.3214715 3.0952027 -0.63199776 -13.471208 0 1423400 -13.471227 -13.471227 -0.023521137 -0.029131326 -0.00889238 -0.032539706 -13.471227 0 1423500 -13.471228 -13.471228 0.011975567 0.0059916977 0.0056699988 0.024265003 -13.471228 0 1423600 -13.471228 -13.471228 -0.0097694715 -0.0075117234 -0.0079564513 -0.01384024 -13.471228 0 1423700 -13.471228 -13.471228 0.00023529267 0.00032632057 0.00034213573 3.7421705e-05 -13.471228 0 1423800 -13.471228 -13.471228 -0.00019103497 -0.0003614666 -0.00038666664 0.00017502832 -13.471228 0 1423900 -13.471228 -13.471228 3.4534625e-06 9.7525298e-06 8.8377587e-06 -8.2299009e-06 -13.471228 0 1423996 -13.471228 -13.471228 -2.7686136e-06 1.7219346e-06 -4.9844788e-07 -9.5293275e-06 -13.471228 0 Loop time of 5.06892 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 = -13.4706239292 -13.4712276482 -13.4712276482 Force two-norm initial, final = 0.112856 3.16809e-08 Force max component initial, final = 0.10987 3.08998e-08 Final line search alpha, max atom move = 1 3.08998e-08 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8965 | 4.8965 | 4.8965 | 0.0 | 96.60 Neigh | 0.024416 | 0.024416 | 0.024416 | 0.0 | 0.48 Comm | 0.038031 | 0.038031 | 0.038031 | 0.0 | 0.75 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.02 Other | | 0.1089 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1423996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423996 -13.462808 -13.462808 12.869207 -3.1265222 3.2740555 38.460088 -13.462808 0 1424000 -13.462909 -13.462909 -18.311412 -30.281094 -33.051591 8.3984496 -13.462909 0 1424100 -13.46356 -13.46356 -1.6939346 -1.5228441 -1.9691211 -1.5898386 -13.46356 0 1424200 -13.463562 -13.463562 0.063275742 0.10662505 0.034071715 0.049130456 -13.463562 0 1424300 -13.463562 -13.463562 0.015394816 0.017362272 0.00077192017 0.028050257 -13.463562 0 1424400 -13.463562 -13.463562 -0.0051933467 0.0032397162 -0.0012804843 -0.017539272 -13.463562 0 1424500 -13.463562 -13.463562 -0.0080237659 -0.0060113355 -0.0084076185 -0.0096523438 -13.463562 0 1424600 -13.463562 -13.463562 -0.0022754387 -0.0034942674 -0.004768956 0.0014369072 -13.463562 0 1424700 -13.463562 -13.463562 -4.2966939e-06 -0.00035215485 0.0005724099 -0.00023314513 -13.463562 0 1424702 -13.463562 -13.463562 -3.2466069e-07 1.1265577e-06 -2.5096493e-06 4.0910951e-07 -13.463562 0 Loop time of 4.51182 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4628075408 -13.4635618 -13.4635618 Force two-norm initial, final = 0.128211 2.0758e-07 Force max component initial, final = 0.124766 5.08069e-08 Final line search alpha, max atom move = 0.5 2.54035e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3582 | 4.3582 | 4.3582 | 0.0 | 96.60 Neigh | 0.02189 | 0.02189 | 0.02189 | 0.0 | 0.49 Comm | 0.03396 | 0.03396 | 0.03396 | 0.0 | 0.75 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.02 Other | | 0.09679 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1424702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424702 -13.455256 -13.455256 13.083508 -3.1828268 3.090961 39.342391 -13.455256 0 1424800 -13.455997 -13.455997 -0.709636 -1.5294685 -0.25774178 -0.3416977 -13.455997 0 1424900 -13.456006 -13.456006 0.47209975 0.53759192 0.77519415 0.10351319 -13.456006 0 1425000 -13.456008 -13.456008 -0.20694597 -0.24747974 -0.47271628 0.099358113 -13.456008 0 1425100 -13.456014 -13.456014 0.018184841 0.012497898 -0.0091357114 0.051192337 -13.456014 0 1425200 -13.456014 -13.456014 0.021278065 0.031237611 0.027228019 0.0053685655 -13.456014 0 1425300 -13.456014 -13.456014 0.0024827337 0.0014955167 0.018301707 -0.012349022 -13.456014 0 1425400 -13.456014 -13.456014 0.0084602387 0.0026400602 0.0097352926 0.013005363 -13.456014 0 1425500 -13.456014 -13.456014 -0.004837026 -0.003516811 -0.0030605123 -0.0079337548 -13.456014 0 1425600 -13.456014 -13.456014 -0.0019472236 -0.0039266468 -0.0038670938 0.0019520698 -13.456014 0 1425700 -13.456014 -13.456014 0.0029155 0.0011186914 0.0054965526 0.002131256 -13.456014 0 1425800 -13.456014 -13.456014 -0.00068474887 -0.0011973395 -0.00019191384 -0.00066499331 -13.456014 0 1425900 -13.456014 -13.456014 0.00055408158 0.00030013824 0.0008077452 0.0005543613 -13.456014 0 1426000 -13.456014 -13.456014 -0.00010545401 -0.00011451048 -9.6819921e-05 -0.00010503163 -13.456014 0 1426065 -13.456014 -13.456014 -1.1832813e-05 -0.00011487866 8.9462877e-05 -1.0082651e-05 -13.456014 0 Loop time of 8.66971 on 1 procs for 1363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.45525642 -13.4560138219 -13.4560138219 Force two-norm initial, final = 0.131002 4.88904e-07 Force max component initial, final = 0.127682 3.73034e-07 Final line search alpha, max atom move = 1 3.73034e-07 Iterations, force evaluations = 1363 2723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3831 | 8.3831 | 8.3831 | 0.0 | 96.69 Neigh | 0.032189 | 0.032189 | 0.032189 | 0.0 | 0.37 Comm | 0.064726 | 0.064726 | 0.064726 | 0.0 | 0.75 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.02 Other | | 0.188 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 1426065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426065 -13.448448 -13.448448 11.832749 -3.5307131 2.8843582 36.144602 -13.448448 0 1426100 -13.449044 -13.449044 -0.57667535 -2.6654197 0.064591826 0.87080185 -13.449044 0 1426200 -13.449091 -13.449091 -0.74845697 -0.32453661 -0.75689605 -1.1639382 -13.449091 0 1426300 -13.449094 -13.449094 -0.022887239 0.068122704 -0.043119331 -0.093665091 -13.449094 0 1426400 -13.449094 -13.449094 0.048871003 -0.17935115 0.07812968 0.24783448 -13.449094 0 1426500 -13.449094 -13.449094 -0.055069028 -0.017579253 -0.066439478 -0.081188352 -13.449094 0 1426600 -13.449094 -13.449094 -0.00621666 -0.00039712072 -0.0061548746 -0.012097985 -13.449094 0 1426700 -13.449094 -13.449094 0.0028002504 0.00044822187 -0.0012495594 0.0092020888 -13.449094 0 1426800 -13.449094 -13.449094 0.00081460486 0.0014852837 0.0012825374 -0.00032400654 -13.449094 0 1426900 -13.449094 -13.449094 2.238996e-05 4.3441594e-06 -2.5969227e-05 8.8794947e-05 -13.449094 0 1427000 -13.449094 -13.449094 8.4952806e-05 7.1581962e-05 -6.3257709e-05 0.00024653417 -13.449094 0 1427100 -13.449094 -13.449094 1.5902684e-06 3.621902e-07 2.0512006e-06 2.3574145e-06 -13.449094 0 1427122 -13.449094 -13.449094 -7.1709112e-11 3.9508741e-08 -2.7024606e-08 -1.2699262e-08 -13.449094 0 Loop time of 6.94192 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.448448072 -13.4490941852 -13.4490941852 Force two-norm initial, final = 0.120589 6.92317e-09 Force max component initial, final = 0.117356 1.40168e-09 Final line search alpha, max atom move = 0.5 7.00839e-10 Iterations, force evaluations = 1057 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7175 | 6.7175 | 6.7175 | 0.0 | 96.77 Neigh | 0.022 | 0.022 | 0.022 | 0.0 | 0.32 Comm | 0.051053 | 0.051053 | 0.051053 | 0.0 | 0.74 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.02 Other | | 0.15 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1427122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427122 -13.442577 -13.442577 10.484512 -3.1746979 2.5556562 32.072578 -13.442577 0 1427200 -13.44307 -13.44307 -0.56140115 0.092108733 0.64067307 -2.4169852 -13.44307 0 1427300 -13.443078 -13.443078 0.093821379 -0.070000857 0.20480453 0.14666047 -13.443078 0 1427400 -13.443079 -13.443079 0.068040859 -0.0092807839 0.12435004 0.089053323 -13.443079 0 1427500 -13.44308 -13.44308 0.32706413 0.29053887 0.39749202 0.29316151 -13.44308 0 1427600 -13.44308 -13.44308 -0.0075589163 -0.0092886827 -0.006281493 -0.0071065733 -13.44308 0 1427700 -13.44308 -13.44308 -7.2809124e-05 -0.00074196555 -0.00013592705 0.00065946523 -13.44308 0 1427800 -13.44308 -13.44308 -2.3884963e-05 -4.5177676e-05 -0.00014949579 0.00012301857 -13.44308 0 1427900 -13.44308 -13.44308 3.4784469e-05 -4.1403113e-05 9.4811875e-05 5.0944644e-05 -13.44308 0 1428000 -13.44308 -13.44308 1.1803163e-05 2.3238396e-05 -2.3719826e-06 1.4543075e-05 -13.44308 0 1428100 -13.44308 -13.44308 9.3751768e-08 2.0011869e-06 -3.7708494e-06 2.0509178e-06 -13.44308 0 1428189 -13.44308 -13.44308 -1.109269e-09 -2.0832902e-08 -1.3308393e-09 1.8835934e-08 -13.44308 0 Loop time of 7.06287 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.442576639 -13.4430798306 -13.4430798306 Force two-norm initial, final = 0.106982 1.7756e-09 Force max component initial, final = 0.104178 3.84111e-10 Final line search alpha, max atom move = 0.5 1.92056e-10 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8368 | 6.8368 | 6.8368 | 0.0 | 96.80 Neigh | 0.022725 | 0.022725 | 0.022725 | 0.0 | 0.32 Comm | 0.051413 | 0.051413 | 0.051413 | 0.0 | 0.73 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.02 Other | | 0.1504 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 1428189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428189 -13.437737 -13.437737 8.5355739 -2.8543923 2.0437822 26.417332 -13.437737 0 1428200 -13.438016 -13.438016 3.0423706 2.9793718 -1.7379675 7.8857074 -13.438016 0 1428300 -13.438084 -13.438084 0.046506619 -0.3336775 0.36851726 0.10468009 -13.438084 0 1428400 -13.438085 -13.438085 0.010053607 -0.22510905 0.023750924 0.23151895 -13.438085 0 1428500 -13.438086 -13.438086 0.0042240286 0.10752385 -0.10551214 0.010660369 -13.438086 0 1428600 -13.438086 -13.438086 -0.010079874 -0.0017836152 -0.024691753 -0.0037642538 -13.438086 0 1428700 -13.438086 -13.438086 -0.0011632475 -0.0065615393 0.002573134 0.00049866286 -13.438086 0 1428800 -13.438086 -13.438086 -0.00020233158 -2.7619622e-05 0.00015088386 -0.00073025898 -13.438086 0 1428895 -13.438086 -13.438086 -4.4621343e-08 -2.4209584e-06 1.1919145e-06 1.0951798e-06 -13.438086 0 Loop time of 4.67239 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4377367537 -13.438086306 -13.438086306 Force two-norm initial, final = 0.088224 3.09948e-07 Force max component initial, final = 0.085841 6.24803e-08 Final line search alpha, max atom move = 0.5 3.12401e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5199 | 4.5199 | 4.5199 | 0.0 | 96.74 Neigh | 0.018062 | 0.018062 | 0.018062 | 0.0 | 0.39 Comm | 0.034056 | 0.034056 | 0.034056 | 0.0 | 0.73 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.02 Other | | 0.0994 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1428895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428895 -13.43393 -13.43393 6.7584334 -2.2890396 1.5905806 20.973759 -13.43393 0 1428900 -13.434046 -13.434046 -25.452316 -30.710887 -29.69925 -15.946809 -13.434046 0 1429000 -13.43415 -13.43415 -0.037701759 -0.026594439 -0.062770611 -0.023740226 -13.43415 0 1429100 -13.43415 -13.43415 0.058607034 0.093142117 0.035414625 0.04726436 -13.43415 0 1429200 -13.43415 -13.43415 0.0068882626 0.062622854 -0.026025873 -0.015932193 -13.43415 0 1429300 -13.43415 -13.43415 0.0015083244 0.011998312 0.0052933917 -0.012766731 -13.43415 0 1429400 -13.43415 -13.43415 0.00021113223 0.00037796197 0.00025485869 5.7602788e-07 -13.43415 0 1429500 -13.43415 -13.43415 4.644107e-05 -0.00018543582 0.00023435206 9.0406967e-05 -13.43415 0 1429600 -13.43415 -13.43415 -3.6645169e-07 -4.6730772e-07 -1.0986402e-06 4.6659284e-07 -13.43415 0 1429700 -13.43415 -13.43415 1.1366965e-05 5.341365e-06 1.4695656e-05 1.4063875e-05 -13.43415 0 1429800 -13.43415 -13.43415 3.5136937e-06 2.5922193e-07 5.8310875e-06 4.4507718e-06 -13.43415 0 1429801 -13.43415 -13.43415 -1.0497044e-06 -2.9872489e-06 -6.331217e-07 4.7125748e-07 -13.43415 0 Loop time of 5.75948 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4339295778 -13.4341503731 -13.4341503731 Force two-norm initial, final = 0.070033 1.12441e-08 Force max component initial, final = 0.0681743 9.71273e-09 Final line search alpha, max atom move = 1 9.71273e-09 Iterations, force evaluations = 906 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5804 | 5.5804 | 5.5804 | 0.0 | 96.89 Neigh | 0.013421 | 0.013421 | 0.013421 | 0.0 | 0.23 Comm | 0.041653 | 0.041653 | 0.041653 | 0.0 | 0.72 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.02 Other | | 0.1228 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1429801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429801 -13.431158 -13.431158 4.9755243 -1.6801094 1.1750429 15.431639 -13.431158 0 1429900 -13.431277 -13.431277 -0.04458192 0.037252126 -0.14404053 -0.026957356 -13.431277 0 1430000 -13.431278 -13.431278 -0.00032389622 -0.0054491874 -0.0057556016 0.0102331 -13.431278 0 1430100 -13.431278 -13.431278 -0.0039962391 -0.002897134 -0.0033736145 -0.005717969 -13.431278 0 1430200 -13.431278 -13.431278 7.174126e-05 -8.7109846e-05 -7.2379054e-06 0.00030957153 -13.431278 0 1430300 -13.431278 -13.431278 -7.0085209e-06 -1.1171104e-05 -4.2136821e-06 -5.6407767e-06 -13.431278 0 1430400 -13.431278 -13.431278 -1.7669823e-08 2.7494982e-08 -2.8366404e-09 -7.7667811e-08 -13.431278 0 1430447 -13.431278 -13.431278 -7.8298058e-08 -3.0597893e-07 4.3242928e-09 6.6760461e-08 -13.431278 0 Loop time of 4.21801 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4311582608 -13.4312778035 -13.4312778035 Force two-norm initial, final = 0.0515129 1.08367e-09 Force max component initial, final = 0.0501728 9.95042e-10 Final line search alpha, max atom move = 1 9.95042e-10 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.087 | 4.087 | 4.087 | 0.0 | 96.89 Neigh | 0.00826 | 0.00826 | 0.00826 | 0.0 | 0.20 Comm | 0.030783 | 0.030783 | 0.030783 | 0.0 | 0.73 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.02 Other | | 0.09116 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48079 ave 48079 max 48079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48079 Ave neighs/atom = 414.474 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 : 1430447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430447 -13.429409 -13.429409 3.0513309 -1.177958 0.69834994 9.6336007 -13.429409 0 1430500 -13.429455 -13.429455 -0.065877237 -0.011741295 -0.041559147 -0.14433127 -13.429455 0 1430600 -13.429456 -13.429456 -0.015575195 0.014863878 -0.024092358 -0.037497107 -13.429456 0 1430700 -13.429457 -13.429457 0.029428274 0.025254736 0.04497284 0.018057247 -13.429457 0 1430800 -13.429457 -13.429457 0.00062312759 -0.0078004177 0.043205306 -0.033535506 -13.429457 0 1430900 -13.429457 -13.429457 0.0026312945 0.0051144116 0.0027099394 6.9532613e-05 -13.429457 0 1431000 -13.429457 -13.429457 0.00071248149 -0.00067709227 0.0008263968 0.0019881399 -13.429457 0 1431100 -13.429457 -13.429457 -0.0002624635 -0.00032471399 -0.00034212487 -0.00012055163 -13.429457 0 1431153 -13.429457 -13.429457 -2.4655272e-07 -6.2700919e-07 3.1372885e-07 -4.2637783e-07 -13.429457 0 Loop time of 4.56179 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4294086107 -13.4294565238 -13.4294565238 Force two-norm initial, final = 0.0322085 1.12787e-07 Force max component initial, final = 0.0313278 2.04041e-08 Final line search alpha, max atom move = 0.5 1.0202e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4197 | 4.4197 | 4.4197 | 0.0 | 96.88 Neigh | 0.0093639 | 0.0093639 | 0.0093639 | 0.0 | 0.21 Comm | 0.033561 | 0.033561 | 0.033561 | 0.0 | 0.74 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.02 Other | | 0.09826 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431153 -13.42867 -13.42867 1.4183315 -0.30221937 0.38639745 4.1708164 -13.42867 0 1431200 -13.428679 -13.428679 -0.315477 -0.18961032 -0.54997847 -0.20684223 -13.428679 0 1431300 -13.428679 -13.428679 -2.064477e-05 -0.012215418 0.0047576287 0.0073958553 -13.428679 0 1431400 -13.428679 -13.428679 0.00041754841 0.0011466794 -0.00069202386 0.00079798968 -13.428679 0 1431500 -13.428679 -13.428679 0.0015712132 0.00025823068 0.0029618557 0.0014935533 -13.428679 0 1431600 -13.428679 -13.428679 6.556651e-05 0.00019396944 1.1992778e-06 1.5308135e-06 -13.428679 0 1431700 -13.428679 -13.428679 3.9485451e-06 1.2547209e-05 -1.3520994e-06 6.5052592e-07 -13.428679 0 1431784 -13.428679 -13.428679 -1.1574902e-07 -2.3772743e-08 -2.0683343e-07 -1.1664089e-07 -13.428679 0 Loop time of 4.00589 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 = -13.428670118 -13.4286791623 -13.4286791623 Force two-norm initial, final = 0.0138991 7.92027e-10 Force max component initial, final = 0.0135649 6.72725e-10 Final line search alpha, max atom move = 1 6.72725e-10 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8837 | 3.8837 | 3.8837 | 0.0 | 96.95 Neigh | 0.0049629 | 0.0049629 | 0.0049629 | 0.0 | 0.12 Comm | 0.029836 | 0.029836 | 0.029836 | 0.0 | 0.74 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.02 Other | | 0.08659 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 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 : 1431784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431784 -13.42893 -13.42893 -0.37189958 0.2067665 -0.095482399 -1.2269828 -13.42893 0 1431800 -13.428931 -13.428931 -0.074077321 -0.0098306267 -0.14190039 -0.07050095 -13.428931 0 1431900 -13.428931 -13.428931 -0.0026072897 -0.0052741269 0.00047913009 -0.0030268724 -13.428931 0 1432000 -13.428931 -13.428931 3.2232139e-05 4.4692825e-05 4.1980026e-05 1.0023565e-05 -13.428931 0 1432100 -13.428931 -13.428931 1.052138e-06 -1.8484976e-07 -2.5781361e-07 3.5990772e-06 -13.428931 0 1432200 -13.428931 -13.428931 2.169266e-07 2.7032719e-07 3.1412885e-07 6.6323766e-08 -13.428931 0 1432294 -13.428931 -13.428931 -8.0443525e-08 -1.9046708e-07 -1.0593626e-07 5.507276e-08 -13.428931 0 Loop time of 3.31072 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4289298968 -13.4289307233 -13.4289307233 Force two-norm initial, final = 0.004133 7.34777e-10 Force max component initial, final = 0.00399078 6.19485e-10 Final line search alpha, max atom move = 1 6.19485e-10 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.215 | 3.215 | 3.215 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023885 | 0.023885 | 0.023885 | 0.0 | 0.72 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.02 Other | | 0.07116 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432294 -13.430194 -13.430194 -2.1555287 0.70422063 -0.51131997 -6.6594869 -13.430194 0 1432300 -13.43021 -13.43021 -0.77900019 -1.1365261 -0.87562764 -0.32484685 -13.43021 0 1432400 -13.430217 -13.430217 0.07377139 0.042956352 0.058078123 0.12027969 -13.430217 0 1432500 -13.430217 -13.430217 0.00052100869 0.0029748889 0.0040428929 -0.0054547557 -13.430217 0 1432600 -13.430217 -13.430217 -0.0004290856 -0.00038682241 -0.00048406922 -0.00041636518 -13.430217 0 1432700 -13.430217 -13.430217 -8.385262e-05 4.4331492e-05 -4.9348057e-05 -0.0002465413 -13.430217 0 1432744 -13.430217 -13.430217 9.5981578e-06 2.9037523e-05 6.8575967e-05 -6.8819017e-05 -13.430217 0 Loop time of 2.84516 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4301941317 -13.4302174808 -13.4302174808 Force two-norm initial, final = 0.0222152 3.3074e-07 Force max component initial, final = 0.0216597 2.23831e-07 Final line search alpha, max atom move = 1 2.23831e-07 Iterations, force evaluations = 450 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7571 | 2.7571 | 2.7571 | 0.0 | 96.90 Neigh | 0.0048187 | 0.0048187 | 0.0048187 | 0.0 | 0.17 Comm | 0.020958 | 0.020958 | 0.020958 | 0.0 | 0.74 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.02 Other | | 0.06168 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1432744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432744 -13.432472 -13.432472 -3.7229123 1.2832567 -0.85074174 -11.601252 -13.432472 0 1432800 -13.432544 -13.432544 -0.14173239 -0.44380671 0.11941988 -0.10081033 -13.432544 0 1432900 -13.432546 -13.432546 0.092826709 0.23436964 -0.058735381 0.10284587 -13.432546 0 1433000 -13.432546 -13.432546 -0.10476769 -0.27143643 0.022692703 -0.065559359 -13.432546 0 1433100 -13.432546 -13.432546 -0.0027231333 0.040970328 -0.057558655 0.0084189274 -13.432546 0 1433200 -13.432546 -13.432546 0.00068259838 0.00034726153 0.00040085278 0.0012996808 -13.432546 0 1433300 -13.432546 -13.432546 0.0013186714 0.0023903155 -0.00020419279 0.0017698915 -13.432546 0 1433400 -13.432546 -13.432546 3.4827948e-05 1.2451141e-05 6.7940405e-05 2.4092299e-05 -13.432546 0 1433447 -13.432546 -13.432546 -5.3493024e-07 1.2948211e-07 2.1291379e-06 -3.8634107e-06 -13.432546 0 Loop time of 4.52611 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 = -13.4324716523 -13.432546115 -13.432546115 Force two-norm initial, final = 0.0387377 3.5569e-08 Force max component initial, final = 0.0377293 1.25645e-08 Final line search alpha, max atom move = 1 1.25645e-08 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3914 | 4.3914 | 4.3914 | 0.0 | 97.02 Neigh | 0.0048037 | 0.0048037 | 0.0048037 | 0.0 | 0.11 Comm | 0.032421 | 0.032421 | 0.032421 | 0.0 | 0.72 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.02 Other | | 0.09657 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1433447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433447 -13.435773 -13.435773 -5.2451974 1.8561044 -1.1414339 -16.450263 -13.435773 0 1433500 -13.435922 -13.435922 -0.20512335 -0.36298768 -0.011483942 -0.24089843 -13.435922 0 1433600 -13.435926 -13.435926 -0.0095645296 -0.082385064 -0.047785277 0.10147675 -13.435926 0 1433700 -13.435926 -13.435926 -0.083259329 -0.043088619 -0.16733632 -0.039353052 -13.435926 0 1433800 -13.435927 -13.435927 -0.0037886543 -0.071146105 -0.23601794 0.29579808 -13.435927 0 1433900 -13.435927 -13.435927 -0.014486621 -0.011412354 -0.0190517 -0.01299581 -13.435927 0 1434000 -13.435927 -13.435927 0.0015939421 -0.019006862 0.0091458417 0.014642846 -13.435927 0 1434100 -13.435927 -13.435927 0.0015570856 0.0030013322 0.00084873699 0.00082118759 -13.435927 0 1434200 -13.435927 -13.435927 6.9438856e-06 9.2720167e-06 -1.1745543e-06 1.2734195e-05 -13.435927 0 1434300 -13.435927 -13.435927 6.6550286e-07 1.4730183e-07 2.3040986e-07 1.6187969e-06 -13.435927 0 1434400 -13.435927 -13.435927 4.8715779e-09 2.1919436e-09 5.0072311e-09 7.4155588e-09 -13.435927 0 1434443 -13.435927 -13.435927 7.0411535e-09 7.0558603e-09 5.8674941e-09 8.200106e-09 -13.435927 0 Loop time of 6.46933 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4357728893 -13.4359266306 -13.4359266306 Force two-norm initial, final = 0.054933 4.06851e-11 Force max component initial, final = 0.0534907 2.66641e-11 Final line search alpha, max atom move = 1 2.66641e-11 Iterations, force evaluations = 996 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2667 | 6.2667 | 6.2667 | 0.0 | 96.87 Neigh | 0.017419 | 0.017419 | 0.017419 | 0.0 | 0.27 Comm | 0.046661 | 0.046661 | 0.046661 | 0.0 | 0.72 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.02 Other | | 0.1373 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 1434443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434443 -13.44011 -13.44011 -6.816028 2.2279114 -1.5478646 -21.128131 -13.44011 0 1434500 -13.440362 -13.440362 0.25506251 0.47023479 0.076937402 0.21801532 -13.440362 0 1434600 -13.440368 -13.440368 -0.047228558 -0.000685662 -0.18790484 0.046904826 -13.440368 0 1434700 -13.440368 -13.440368 -0.020586177 -0.011472755 -0.080795846 0.030510071 -13.440368 0 1434800 -13.440369 -13.440369 0.00069988699 -0.0642658 0.11942963 -0.053064165 -13.440369 0 1434900 -13.440369 -13.440369 -0.0021540189 -0.0071306435 -0.00033431362 0.0010029003 -13.440369 0 1435000 -13.440369 -13.440369 -0.0024148899 -0.0048169818 -0.0015587517 -0.00086893615 -13.440369 0 1435100 -13.440369 -13.440369 -0.00013486545 1.7150031e-05 -0.00053366606 0.00011191968 -13.440369 0 1435149 -13.440369 -13.440369 5.38836e-08 4.4276057e-07 -4.029501e-06 3.7483912e-06 -13.440369 0 Loop time of 4.63054 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4401098278 -13.4403688014 -13.4403688014 Force two-norm initial, final = 0.0705156 1.66282e-07 Force max component initial, final = 0.0686862 2.93666e-08 Final line search alpha, max atom move = 0.5 1.46833e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4742 | 4.4742 | 4.4742 | 0.0 | 96.62 Neigh | 0.022937 | 0.022937 | 0.022937 | 0.0 | 0.50 Comm | 0.033932 | 0.033932 | 0.033932 | 0.0 | 0.73 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.02 Other | | 0.09853 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 26 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 : 1435149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435149 -13.445477 -13.445477 -8.2956744 2.5427428 -1.9404802 -25.489286 -13.445477 0 1435200 -13.44584 -13.44584 -0.81023696 0.01033421 -1.3330471 -1.107998 -13.44584 0 1435300 -13.445851 -13.445851 -0.46265518 -1.041063 -0.0085038836 -0.33839865 -13.445851 0 1435400 -13.445855 -13.445855 -0.47219574 -0.40391404 -0.53932333 -0.47334985 -13.445855 0 1435500 -13.445858 -13.445858 0.13474999 0.1761019 0.089208983 0.13893909 -13.445858 0 1435600 -13.44586 -13.44586 -0.0044368388 -0.0046123184 0.008939157 -0.017637355 -13.44586 0 1435700 -13.44586 -13.44586 0.005695728 0.001631467 0.0033541037 0.012101613 -13.44586 0 1435800 -13.44586 -13.44586 0.0038135038 -0.00014306779 0.0011502964 0.010433283 -13.44586 0 1435900 -13.44586 -13.44586 0.0047816562 0.0073374367 0.0048794779 0.0021280541 -13.44586 0 1436000 -13.44586 -13.44586 0.0029187573 0.0044618461 0.0042388366 5.5589331e-05 -13.44586 0 1436100 -13.44586 -13.44586 0.0020981828 0.0027809339 0.0033730391 0.00014057521 -13.44586 0 1436182 -13.44586 -13.44586 -2.1529426e-06 -1.8646203e-05 1.8023544e-05 -5.8361687e-06 -13.44586 0 Loop time of 6.76612 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4454771892 -13.4458604928 -13.4458604928 Force two-norm initial, final = 0.0850317 8.62605e-07 Force max component initial, final = 0.08284 1.932e-07 Final line search alpha, max atom move = 0.5 9.66001e-08 Iterations, force evaluations = 1033 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5445 | 6.5445 | 6.5445 | 0.0 | 96.73 Neigh | 0.024384 | 0.024384 | 0.024384 | 0.0 | 0.36 Comm | 0.04993 | 0.04993 | 0.04993 | 0.0 | 0.74 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.02 Other | | 0.1459 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436182 -13.451815 -13.451815 -9.6428743 2.7779393 -2.1941512 -29.512411 -13.451815 0 1436200 -13.452255 -13.452255 -1.1125977 0.29912401 -0.20297433 -3.4339429 -13.452255 0 1436300 -13.452331 -13.452331 0.19295547 0.62648033 0.13925748 -0.18687139 -13.452331 0 1436400 -13.452332 -13.452332 -0.001659241 -0.12620597 0.050747268 0.070480981 -13.452332 0 1436500 -13.452332 -13.452332 0.0072511258 -0.0017526581 0.032568386 -0.0090623502 -13.452332 0 1436600 -13.452332 -13.452332 0.029772896 0.024617256 0.032358949 0.032342484 -13.452332 0 1436700 -13.452332 -13.452332 -0.00020619413 0.0010186011 -1.1270465e-05 -0.0016259131 -13.452332 0 1436800 -13.452332 -13.452332 -6.6658496e-05 -0.00032068607 -0.00020268494 0.00032339552 -13.452332 0 1436888 -13.452332 -13.452332 2.0355144e-09 -2.2536724e-08 3.597694e-08 -7.3336731e-09 -13.452332 0 Loop time of 4.68851 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4518152903 -13.4523321638 -13.4523321638 Force two-norm initial, final = 0.0983511 1.5023e-08 Force max component initial, final = 0.0958817 3.69848e-09 Final line search alpha, max atom move = 0.5 1.84924e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5148 | 4.5148 | 4.5148 | 0.0 | 96.29 Neigh | 0.036011 | 0.036011 | 0.036011 | 0.0 | 0.77 Comm | 0.03583 | 0.03583 | 0.03583 | 0.0 | 0.76 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.101 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 40 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 : 1436888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436888 -13.458965 -13.458965 -10.546421 2.7977975 -2.518344 -31.918718 -13.458965 0 1436900 -13.459473 -13.459473 0.67221854 -0.084852848 0.45235646 1.649152 -13.459473 0 1437000 -13.459592 -13.459592 0.013147236 0.068352817 0.0039959789 -0.032907086 -13.459592 0 1437100 -13.459593 -13.459593 0.033618831 0.066772235 0.0096358962 0.024448363 -13.459593 0 1437200 -13.459593 -13.459593 -0.0030813518 0.0031136055 -0.011130045 -0.0012276159 -13.459593 0 1437300 -13.459593 -13.459593 -0.0031537963 -0.00021059756 -0.016863588 0.0076127968 -13.459593 0 1437400 -13.459593 -13.459593 -0.00069112233 0.0011484088 8.1091309e-05 -0.0033028671 -13.459593 0 1437500 -13.459593 -13.459593 0.0029214721 0.0033510795 0.0015320635 0.0038812734 -13.459593 0 1437600 -13.459593 -13.459593 0.0027093034 0.00069766153 0.0023144832 0.0051157654 -13.459593 0 1437700 -13.459593 -13.459593 0.00017196889 -0.0035333188 -0.00081839595 0.0048676214 -13.459593 0 1437800 -13.459593 -13.459593 -0.00033831709 -0.00054456404 -0.00037855589 -9.1831342e-05 -13.459593 0 1437900 -13.459593 -13.459593 -1.5492975e-05 -1.3256799e-05 -2.2419671e-06 -3.098016e-05 -13.459593 0 1438000 -13.459593 -13.459593 5.5124778e-08 8.0669494e-08 1.0523225e-07 -2.0527408e-08 -13.459593 0 1438100 -13.459593 -13.459593 -1.1230905e-07 -1.2200825e-07 -6.9845226e-08 -1.4507367e-07 -13.459593 0 1438200 -13.459593 -13.459593 9.7889302e-09 -2.2109694e-08 -1.5789842e-08 6.7266326e-08 -13.459593 0 1438300 -13.459593 -13.459593 2.3016854e-08 2.4634218e-08 2.3626875e-08 2.0789468e-08 -13.459593 0 1438331 -13.459593 -13.459593 6.622472e-10 2.4216209e-10 2.173226e-10 1.5272569e-09 -13.459593 0 Loop time of 9.29278 on 1 procs for 1443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4589651791 -13.4595928879 -13.4595928879 Force two-norm initial, final = 0.106385 7.94528e-12 Force max component initial, final = 0.103658 4.96007e-12 Final line search alpha, max atom move = 0.5 2.48003e-12 Iterations, force evaluations = 1443 2881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9802 | 8.9802 | 8.9802 | 0.0 | 96.64 Neigh | 0.039601 | 0.039601 | 0.039601 | 0.0 | 0.43 Comm | 0.069778 | 0.069778 | 0.069778 | 0.0 | 0.75 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.02 Other | | 0.2013 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 1438331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438331 -13.466587 -13.466587 -11.023986 2.7103816 -2.6083117 -33.174027 -13.466587 0 1438400 -13.467253 -13.467253 -0.52996981 -2.0781508 -1.6031687 2.0914101 -13.467253 0 1438500 -13.467271 -13.467271 0.0075253513 -0.023115502 0.17434869 -0.12865713 -13.467271 0 1438600 -13.467271 -13.467271 -0.023729761 -0.066793051 -0.031471118 0.027074887 -13.467271 0 1438700 -13.467271 -13.467271 0.00044761162 -0.00040883627 0.0013863121 0.000365359 -13.467271 0 1438800 -13.467271 -13.467271 0.0023217998 0.0019806804 0.0027656954 0.0022190238 -13.467271 0 1438900 -13.467271 -13.467271 0.00015645995 0.00039192856 -0.00010548944 0.00018294072 -13.467271 0 1439000 -13.467271 -13.467271 -0.00021938151 2.1950168e-05 -0.00087225307 0.00019215837 -13.467271 0 1439100 -13.467271 -13.467271 2.2304436e-06 3.491817e-06 2.4345054e-06 7.6500851e-07 -13.467271 0 1439200 -13.467271 -13.467271 -2.9189851e-08 -5.7124237e-08 -4.0372027e-08 9.9267088e-09 -13.467271 0 1439296 -13.467271 -13.467271 -1.4340864e-10 1.3108977e-11 -1.7010578e-10 -2.7322911e-10 -13.467271 0 Loop time of 6.30615 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4665868091 -13.4672711529 -13.4672711529 Force two-norm initial, final = 0.110491 1.08753e-12 Force max component initial, final = 0.107689 8.87002e-13 Final line search alpha, max atom move = 1 8.87002e-13 Iterations, force evaluations = 965 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0858 | 6.0858 | 6.0858 | 0.0 | 96.51 Neigh | 0.034774 | 0.034774 | 0.034774 | 0.0 | 0.55 Comm | 0.047879 | 0.047879 | 0.047879 | 0.0 | 0.76 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.02 Other | | 0.1364 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 1439296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439296 -13.474077 -13.474077 -10.776718 2.1173404 -2.825881 -31.621612 -13.474077 0 1439300 -13.474313 -13.474313 -4.9823903 3.8909774 23.805543 -42.643692 -13.474313 0 1439400 -13.474705 -13.474705 0.6623615 0.087481006 0.91211305 0.98749045 -13.474705 0 1439500 -13.474708 -13.474708 0.049176071 -0.0055401948 0.099259558 0.05380885 -13.474708 0 1439600 -13.474708 -13.474708 -0.034945909 -0.064602645 -0.010023923 -0.030211157 -13.474708 0 1439700 -13.474708 -13.474708 0.0012372201 0.0044726779 -0.0091797064 0.0084186887 -13.474708 0 1439800 -13.474708 -13.474708 0.0014546976 0.0029732516 0.001527204 -0.00013636273 -13.474708 0 1439900 -13.474708 -13.474708 -0.00016237637 -0.00023086431 -5.6651087e-05 -0.0001996137 -13.474708 0 1440000 -13.474708 -13.474708 -6.2747432e-06 5.3779872e-06 -6.1794483e-05 3.7592266e-05 -13.474708 0 1440055 -13.474708 -13.474708 1.3638078e-06 -1.5046507e-07 2.0808972e-06 2.1609911e-06 -13.474708 0 Loop time of 4.9295 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.474077335 -13.474708296 -13.474708296 Force two-norm initial, final = 0.105308 1.60064e-08 Force max component initial, final = 0.102605 7.01236e-09 Final line search alpha, max atom move = 0.5 3.50618e-09 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7416 | 4.7416 | 4.7416 | 0.0 | 96.19 Neigh | 0.042753 | 0.042753 | 0.042753 | 0.0 | 0.87 Comm | 0.03814 | 0.03814 | 0.03814 | 0.0 | 0.77 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.02 Other | | 0.106 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 Neighbor list builds = 50 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 : 1440055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440055 -13.480471 -13.480471 -8.8847872 1.6074403 -2.1690228 -26.092779 -13.480471 0 1440100 -13.480877 -13.480877 0.36703858 0.31633584 0.31549046 0.46928944 -13.480877 0 1440200 -13.480903 -13.480903 -0.049987351 0.10581777 -0.13719775 -0.11858207 -13.480903 0 1440300 -13.480904 -13.480904 0.073209796 0.17281926 0.007508221 0.039301903 -13.480904 0 1440400 -13.480904 -13.480904 0.006394123 0.061491426 -0.054745704 0.012436646 -13.480904 0 1440500 -13.480904 -13.480904 0.0013501888 -0.011420599 -0.014380967 0.029852133 -13.480904 0 1440600 -13.480904 -13.480904 -0.0032873059 -0.0019219194 -4.5498364e-05 -0.0078944998 -13.480904 0 1440700 -13.480904 -13.480904 0.011773006 0.0066533238 0.012877836 0.015787859 -13.480904 0 1440800 -13.480904 -13.480904 -0.0011734183 -0.002285113 0.00018718204 -0.0014223238 -13.480904 0 1440900 -13.480904 -13.480904 -0.00026649256 -2.5774347e-05 -0.00045159555 -0.00032210779 -13.480904 0 1441000 -13.480904 -13.480904 -7.8661983e-05 -0.00011951429 -2.9498562e-05 -8.69731e-05 -13.480904 0 1441100 -13.480904 -13.480904 -8.7740374e-06 -6.8315057e-06 -9.5949494e-06 -9.8956569e-06 -13.480904 0 1441112 -13.480904 -13.480904 -2.3218897e-07 -1.546825e-07 -2.3157032e-07 -3.1031407e-07 -13.480904 0 Loop time of 6.78559 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4804707212 -13.480903977 -13.480903977 Force two-norm initial, final = 0.0868471 3.62103e-08 Force max component initial, final = 0.0846301 7.32572e-09 Final line search alpha, max atom move = 0.5 3.66286e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.566 | 6.566 | 6.566 | 0.0 | 96.76 Neigh | 0.024513 | 0.024513 | 0.024513 | 0.0 | 0.36 Comm | 0.049522 | 0.049522 | 0.049522 | 0.0 | 0.73 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.02 Other | | 0.1442 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 28 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 : 1441112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441112 -13.484513 -13.484513 -5.607504 0.78330361 -1.2047908 -16.401025 -13.484513 0 1441200 -13.484676 -13.484676 -0.10032175 0.10527549 -0.5953917 0.18915095 -13.484676 0 1441300 -13.484676 -13.484676 0.028799133 -0.032854103 0.038464388 0.080787114 -13.484676 0 1441400 -13.484676 -13.484676 0.016009305 0.026007497 0.023803685 -0.0017832663 -13.484676 0 1441500 -13.484676 -13.484676 0.0032087602 0.004935607 0.0022668957 0.0024237778 -13.484676 0 1441600 -13.484676 -13.484676 4.8077354e-07 -0.00054540163 0.00017067621 0.00037616775 -13.484676 0 1441700 -13.484676 -13.484676 -8.8809901e-06 -4.6284999e-06 -1.1402024e-05 -1.0612447e-05 -13.484676 0 1441800 -13.484676 -13.484676 2.8070028e-07 2.986893e-07 6.1749929e-07 -7.4087746e-08 -13.484676 0 1441900 -13.484676 -13.484676 3.2673784e-08 5.7589631e-08 3.2817513e-08 7.614209e-09 -13.484676 0 1441952 -13.484676 -13.484676 4.1026925e-08 3.5598225e-08 1.1433867e-08 7.6048683e-08 -13.484676 0 Loop time of 5.39813 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4845128715 -13.4846764844 -13.4846764844 Force two-norm initial, final = 0.0544769 2.75229e-10 Force max component initial, final = 0.0531783 2.46591e-10 Final line search alpha, max atom move = 1 2.46591e-10 Iterations, force evaluations = 840 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2247 | 5.2247 | 5.2247 | 0.0 | 96.79 Neigh | 0.018171 | 0.018171 | 0.018171 | 0.0 | 0.34 Comm | 0.039251 | 0.039251 | 0.039251 | 0.0 | 0.73 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.02 Other | | 0.1149 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48357 ave 48357 max 48357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48357 Ave neighs/atom = 416.871 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 : 1441952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441952 -13.485121 -13.485121 -0.68937292 -0.206017 0.10244423 -1.964546 -13.485121 0 1442000 -13.485123 -13.485123 0.0014606929 -0.005246677 0.0032949105 0.0063338453 -13.485123 0 1442100 -13.485123 -13.485123 0.01011929 0.017077741 -0.0023011281 0.015581256 -13.485123 0 1442200 -13.485123 -13.485123 -0.00044525692 -0.01613967 0.012782228 0.0020216718 -13.485123 0 1442300 -13.485123 -13.485123 -2.9520258e-06 -0.00010209189 0.00012023177 -2.6995959e-05 -13.485123 0 1442307 -13.485123 -13.485123 -8.6788934e-06 -7.1975883e-06 -8.8961424e-06 -9.9429495e-06 -13.485123 0 Loop time of 2.29321 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4851208317 -13.4851231706 -13.4851231706 Force two-norm initial, final = 0.00655111 9.80498e-07 Force max component initial, final = 0.00636856 2.09618e-07 Final line search alpha, max atom move = 0.5 1.04809e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2261 | 2.2261 | 2.2261 | 0.0 | 97.07 Neigh | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.09 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 0.70 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.02 Other | | 0.04859 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48333 ave 48333 max 48333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48333 Ave neighs/atom = 416.664 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 : 1442307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442307 -13.482036 -13.482036 4.8141873 -1.1212218 1.5975326 13.966251 -13.482036 0 1442400 -13.482143 -13.482143 -0.0099190265 -0.012228899 0.0040305558 -0.021558736 -13.482143 0 1442500 -13.482143 -13.482143 0.0086890456 0.013907641 -0.00042593437 0.01258543 -13.482143 0 1442600 -13.482143 -13.482143 0.001843996 0.0034194102 0.0023597955 -0.00024721756 -13.482143 0 1442700 -13.482143 -13.482143 0.00073437823 0.0010604972 0.00029238061 0.00085025687 -13.482143 0 1442800 -13.482143 -13.482143 0.00018908267 0.0005169526 -3.5468514e-05 8.576392e-05 -13.482143 0 1442900 -13.482143 -13.482143 1.3122943e-05 4.0704044e-05 -5.0761667e-06 3.7409503e-06 -13.482143 0 1443000 -13.482143 -13.482143 1.587902e-07 3.8210387e-05 -1.0979648e-05 -2.6754369e-05 -13.482143 0 1443033 -13.482143 -13.482143 -2.7595407e-06 -2.4771981e-06 -3.6748359e-06 -2.126588e-06 -13.482143 0 Loop time of 4.68331 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4820356323 -13.4821430283 -13.4821430283 Force two-norm initial, final = 0.0466386 2.041e-08 Force max component initial, final = 0.045274 1.1914e-08 Final line search alpha, max atom move = 0.5 5.957e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5337 | 4.5337 | 4.5337 | 0.0 | 96.81 Neigh | 0.012774 | 0.012774 | 0.012774 | 0.0 | 0.27 Comm | 0.034448 | 0.034448 | 0.034448 | 0.0 | 0.74 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.02 Other | | 0.1014 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 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 : 1443033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443033 -13.47613 -13.47613 9.1246622 -2.1836225 2.7971483 26.760461 -13.47613 0 1443100 -13.476514 -13.476514 0.93981051 0.86330562 0.8025174 1.1536085 -13.476514 0 1443200 -13.476518 -13.476518 0.064445096 0.040532723 0.13164189 0.021160675 -13.476518 0 1443300 -13.476519 -13.476519 0.006435939 0.043760974 -0.004259997 -0.02019316 -13.476519 0 1443400 -13.476519 -13.476519 -0.02961207 -0.0081964526 -0.029474038 -0.05116572 -13.476519 0 1443500 -13.476519 -13.476519 -0.0029608008 0.013569352 -0.00072237735 -0.021729377 -13.476519 0 1443600 -13.476519 -13.476519 0.0021656766 0.0060747416 0.0043337871 -0.0039114989 -13.476519 0 1443700 -13.476519 -13.476519 0.0047431504 0.005773449 0.0067292548 0.0017267476 -13.476519 0 1443745 -13.476519 -13.476519 5.9744717e-05 6.5732763e-05 5.7980632e-05 5.5520757e-05 -13.476519 0 Loop time of 4.57954 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4761301682 -13.4765187509 -13.4765187509 Force two-norm initial, final = 0.0893647 1.06351e-06 Force max component initial, final = 0.0867621 2.54651e-07 Final line search alpha, max atom move = 0.5 1.27325e-07 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4293 | 4.4293 | 4.4293 | 0.0 | 96.72 Neigh | 0.017399 | 0.017399 | 0.017399 | 0.0 | 0.38 Comm | 0.034002 | 0.034002 | 0.034002 | 0.0 | 0.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.02 Other | | 0.09793 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48331 ave 48331 max 48331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48331 Ave neighs/atom = 416.647 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 : 1443745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443745 -13.46879 -13.46879 11.715181 -3.1640764 3.4147978 34.894821 -13.46879 0 1443800 -13.469396 -13.469396 0.84851736 0.83363985 0.53324069 1.1786715 -13.469396 0 1443900 -13.469413 -13.469413 0.34935423 0.55460913 0.25432901 0.23912455 -13.469413 0 1444000 -13.469419 -13.469419 -0.3247889 -0.37292097 0.015089947 -0.61653569 -13.469419 0 1444100 -13.469422 -13.469422 0.017421614 -0.0080770571 0.032583698 0.027758201 -13.469422 0 1444200 -13.469424 -13.469424 0.014417569 -0.017084267 0.038970915 0.021366059 -13.469424 0 1444300 -13.469424 -13.469424 0.0027979637 0.002137857 0.0067710572 -0.00051502319 -13.469424 0 1444400 -13.469424 -13.469424 0.0013357985 0.0016624355 0.0011888139 0.0011561461 -13.469424 0 1444486 -13.469424 -13.469424 3.8478055e-05 0.00015862503 0.00010597854 -0.00014916941 -13.469424 0 Loop time of 4.78949 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.468790006 -13.4694241874 -13.4694241874 Force two-norm initial, final = 0.116538 1.36529e-06 Force max component initial, final = 0.113168 5.14711e-07 Final line search alpha, max atom move = 0.5 2.57355e-07 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6289 | 4.6289 | 4.6289 | 0.0 | 96.65 Neigh | 0.02062 | 0.02062 | 0.02062 | 0.0 | 0.43 Comm | 0.035731 | 0.035731 | 0.035731 | 0.0 | 0.75 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.02 Other | | 0.1032 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1444486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444486 -13.461174 -13.461174 12.63983 -3.5313277 3.4891242 37.961692 -13.461174 0 1444500 -13.461763 -13.461763 0.90999982 0.42406075 0.50164108 1.8042976 -13.461763 0 1444600 -13.461905 -13.461905 -0.25772819 0.56160009 -0.43386191 -0.90092274 -13.461905 0 1444700 -13.461906 -13.461906 0.0011500343 0.018710617 -0.080167217 0.064906703 -13.461906 0 1444800 -13.461906 -13.461906 0.08649709 0.10740376 0.094113654 0.057973855 -13.461906 0 1444900 -13.461906 -13.461906 0.04862939 0.060154159 0.063935682 0.021798329 -13.461906 0 1445000 -13.461906 -13.461906 0.0012465913 0.011360463 -6.6876225e-05 -0.007553813 -13.461906 0 1445100 -13.461906 -13.461906 0.0029700369 0.006088872 0.0054905972 -0.0026693585 -13.461906 0 1445200 -13.461906 -13.461906 0.0003521401 0.00041114315 0.00038473054 0.00026054662 -13.461906 0 1445300 -13.461906 -13.461906 -0.00014381005 -0.00011044357 -0.00011840614 -0.00020258044 -13.461906 0 1445400 -13.461906 -13.461906 2.7292004e-07 -1.0734008e-08 -1.0292084e-07 9.3241497e-07 -13.461906 0 1445500 -13.461906 -13.461906 3.2917757e-08 8.3769606e-08 5.284769e-08 -3.7864023e-08 -13.461906 0 1445600 -13.461906 -13.461906 5.2064866e-11 1.1741444e-10 6.5064212e-11 -2.6284056e-11 -13.461906 0 1445659 -13.461906 -13.461906 -2.2849259e-10 -1.794627e-10 -7.4489213e-11 -4.3152586e-10 -13.461906 0 Loop time of 7.70817 on 1 procs for 1173 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.461174251 -13.4619063999 -13.4619063999 Force two-norm initial, final = 0.126729 1.60237e-12 Force max component initial, final = 0.123161 1.39993e-12 Final line search alpha, max atom move = 1 1.39993e-12 Iterations, force evaluations = 1173 2345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4501 | 7.4501 | 7.4501 | 0.0 | 96.65 Neigh | 0.0325 | 0.0325 | 0.0325 | 0.0 | 0.42 Comm | 0.057456 | 0.057456 | 0.057456 | 0.0 | 0.75 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.02 Other | | 0.1664 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1445659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445659 -13.466105 -13.466105 -6.6429073 -1.3798234 1.0291685 -19.578067 -13.466105 0 1445700 -13.466322 -13.466322 1.1667571 1.9959222 -1.2645731 2.7689222 -13.466322 0 1445800 -13.466334 -13.466334 0.01891458 0.03071398 0.0049812868 0.021048473 -13.466334 0 1445900 -13.466334 -13.466334 0.024842569 0.024186581 0.022565439 0.027775686 -13.466334 0 1446000 -13.466334 -13.466334 0.039460655 0.077281676 0.0061671246 0.034933166 -13.466334 0 1446100 -13.466334 -13.466334 0.017590531 0.059419481 0.033012448 -0.039660337 -13.466334 0 1446200 -13.466334 -13.466334 -0.0077729181 0.0012423276 0.0076848751 -0.032245957 -13.466334 0 1446300 -13.466334 -13.466334 -0.010698618 -0.010796537 -0.0056893883 -0.015609928 -13.466334 0 1446400 -13.466334 -13.466334 0.00087977615 0.0045438702 -0.00046768772 -0.001436854 -13.466334 0 1446500 -13.466334 -13.466334 0.00040524222 0.00041001966 0.00030333355 0.00050237345 -13.466334 0 1446600 -13.466334 -13.466334 2.7072809e-06 -0.00014582958 7.0032062e-05 8.391936e-05 -13.466334 0 1446700 -13.466334 -13.466334 -2.6665082e-05 -3.3154552e-05 -2.2947534e-05 -2.3893161e-05 -13.466334 0 1446716 -13.466334 -13.466334 -8.0635781e-09 4.7087437e-08 9.1965991e-09 -8.047477e-08 -13.466334 0 Loop time of 6.85732 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4661050017 -13.4663344964 -13.4663344964 Force two-norm initial, final = 0.0650649 1.22813e-08 Force max component initial, final = 0.0635449 3.28669e-09 Final line search alpha, max atom move = 0.5 1.64334e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6371 | 6.6371 | 6.6371 | 0.0 | 96.79 Neigh | 0.021147 | 0.021147 | 0.021147 | 0.0 | 0.31 Comm | 0.050639 | 0.050639 | 0.050639 | 0.0 | 0.74 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.02 Other | | 0.1471 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446716 -13.458656 -13.458656 11.939962 -4.0072543 4.0524063 35.774734 -13.458656 0 1446800 -13.459293 -13.459293 0.90082825 2.2471951 0.71941807 -0.26412841 -13.459293 0 1446900 -13.459296 -13.459296 0.14639303 0.022846576 0.11750114 0.29883138 -13.459296 0 1447000 -13.459297 -13.459297 0.085037802 -0.055266659 0.10795139 0.20242868 -13.459297 0 1447100 -13.459299 -13.459299 -0.018079227 -0.082419651 0.03391022 -0.0057282515 -13.459299 0 1447200 -13.4593 -13.4593 0.026578051 -0.0020374719 0.047201176 0.034570448 -13.4593 0 1447300 -13.4593 -13.4593 0.0024735646 -0.015449053 -0.0053376811 0.028207428 -13.4593 0 1447400 -13.4593 -13.4593 -0.00045711764 -0.00051840674 -0.0023259824 0.0014730362 -13.4593 0 1447500 -13.4593 -13.4593 0.00032801718 0.0005271786 0.00052083913 -6.3966184e-05 -13.4593 0 1447600 -13.4593 -13.4593 3.483102e-05 -4.6899214e-07 -8.1934976e-06 0.00011315555 -13.4593 0 1447700 -13.4593 -13.4593 -0.00017068709 -0.00018843454 -0.00018936945 -0.00013425728 -13.4593 0 1447756 -13.4593 -13.4593 -5.9757901e-05 -3.4023045e-05 -3.8015435e-05 -0.00010723522 -13.4593 0 Loop time of 6.77987 on 1 procs for 1040 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.458655696 -13.4592998064 -13.4592998064 Force two-norm initial, final = 0.119876 3.88241e-07 Force max component initial, final = 0.116085 3.4795e-07 Final line search alpha, max atom move = 1 3.4795e-07 Iterations, force evaluations = 1040 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.569 | 6.569 | 6.569 | 0.0 | 96.89 Neigh | 0.014292 | 0.014292 | 0.014292 | 0.0 | 0.21 Comm | 0.049259 | 0.049259 | 0.049259 | 0.0 | 0.73 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.02 Other | | 0.1459 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1447756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447756 -13.452318 -13.452318 10.847731 -3.9450825 3.5833239 32.904951 -13.452318 0 1447800 -13.452835 -13.452835 0.26503852 -0.31093292 3.0660057 -1.9599572 -13.452835 0 1447900 -13.452857 -13.452857 -0.59508226 -0.16567819 -0.42889775 -1.1906708 -13.452857 0 1448000 -13.452861 -13.452861 0.14355409 -0.013373374 0.19131722 0.25271841 -13.452861 0 1448100 -13.452863 -13.452863 -0.061638511 0.21720611 -0.070283831 -0.33183781 -13.452863 0 1448200 -13.452864 -13.452864 -0.063619531 -0.0043135491 -0.12913941 -0.057405636 -13.452864 0 1448300 -13.452864 -13.452864 -0.039670664 -0.068755756 -0.0092141468 -0.041042088 -13.452864 0 1448400 -13.452864 -13.452864 -0.0085314562 -0.010445811 -0.0077133242 -0.0074352327 -13.452864 0 1448500 -13.452864 -13.452864 -0.011600363 -0.014012927 -0.014561206 -0.0062269561 -13.452864 0 1448600 -13.452864 -13.452864 0.00013488192 -8.1556718e-05 -0.00010762461 0.00059382709 -13.452864 0 1448700 -13.452864 -13.452864 0.00013437009 0.00028867072 0.00028098676 -0.00016654721 -13.452864 0 1448800 -13.452864 -13.452864 -6.7268278e-05 -3.8289408e-05 -4.03235e-05 -0.00012319193 -13.452864 0 1448900 -13.452864 -13.452864 -1.9250528e-06 -3.1624902e-06 -2.2996926e-07 -2.3826989e-06 -13.452864 0 1449000 -13.452864 -13.452864 -9.1631926e-08 -5.5503613e-07 1.6424659e-07 1.1589376e-07 -13.452864 0 1449051 -13.452864 -13.452864 -3.054379e-08 -5.1025619e-09 -1.5296078e-07 6.6431974e-08 -13.452864 0 Loop time of 8.26857 on 1 procs for 1295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4523179579 -13.452864437 -13.452864437 Force two-norm initial, final = 0.110329 5.50374e-10 Force max component initial, final = 0.106816 4.96704e-10 Final line search alpha, max atom move = 1 4.96704e-10 Iterations, force evaluations = 1295 2587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0087 | 8.0087 | 8.0087 | 0.0 | 96.86 Neigh | 0.019089 | 0.019089 | 0.019089 | 0.0 | 0.23 Comm | 0.060823 | 0.060823 | 0.060823 | 0.0 | 0.74 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.02 Other | | 0.1783 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 21 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 : 1449051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449051 -13.4469 -13.4469 9.5039544 -3.2974462 3.0341267 28.775183 -13.4469 0 1449100 -13.447279 -13.447279 -0.43689649 -0.70943654 -0.32370904 -0.2775439 -13.447279 0 1449200 -13.447315 -13.447315 -0.072967664 -0.088825639 0.059200912 -0.18927827 -13.447315 0 1449300 -13.447315 -13.447315 -0.11107065 -0.064125928 -0.14014375 -0.12894226 -13.447315 0 1449400 -13.447315 -13.447315 -0.0086923541 0.009545815 -0.020067185 -0.015555692 -13.447315 0 1449500 -13.447315 -13.447315 0.02538631 0.020972814 0.034574264 0.020611851 -13.447315 0 1449544 -13.447315 -13.447315 -0.00074052732 0.00017376237 -0.0020755382 -0.00031980609 -13.447315 0 Loop time of 3.25289 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4468996118 -13.447315068 -13.447315068 Force two-norm initial, final = 0.0963772 7.53505e-06 Force max component initial, final = 0.0934455 6.74219e-06 Final line search alpha, max atom move = 1 6.74219e-06 Iterations, force evaluations = 493 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1493 | 3.1493 | 3.1493 | 0.0 | 96.81 Neigh | 0.010316 | 0.010316 | 0.010316 | 0.0 | 0.32 Comm | 0.023562 | 0.023562 | 0.023562 | 0.0 | 0.72 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.02 Other | | 0.0691 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449544 -13.442496 -13.442496 7.834926 -2.8798534 2.4188723 23.965759 -13.442496 0 1449600 -13.442771 -13.442771 0.42857563 0.83947122 0.41989623 0.026359453 -13.442771 0 1449700 -13.44278 -13.44278 -0.065880941 -0.012976228 -0.12474268 -0.059923917 -13.44278 0 1449800 -13.44278 -13.44278 0.0067456019 0.031229071 0.0041937702 -0.015186035 -13.44278 0 1449900 -13.44278 -13.44278 -0.06567386 -0.040604577 -0.10093575 -0.055481256 -13.44278 0 1450000 -13.44278 -13.44278 0.00031013394 0.0060506569 0.0049119826 -0.010032238 -13.44278 0 1450100 -13.44278 -13.44278 6.5174778e-07 1.378188e-05 3.6622354e-05 -4.844899e-05 -13.44278 0 1450200 -13.44278 -13.44278 1.2424649e-06 2.0121613e-06 2.5215977e-06 -8.063642e-07 -13.44278 0 1450300 -13.44278 -13.44278 7.1666059e-08 1.2506814e-07 2.1869884e-07 -1.287688e-07 -13.44278 0 1450400 -13.44278 -13.44278 3.7865973e-11 -5.5731852e-11 5.0670882e-11 1.1865889e-10 -13.44278 0 1450409 -13.44278 -13.44278 -1.582827e-10 -8.0575942e-11 -1.0658068e-10 -2.8769147e-10 -13.44278 0 Loop time of 5.55519 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4424961058 -13.4427799305 -13.4427799305 Force two-norm initial, final = 0.0802435 1.05731e-12 Force max component initial, final = 0.0778536 9.34562e-13 Final line search alpha, max atom move = 1 9.34562e-13 Iterations, force evaluations = 865 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3811 | 5.3811 | 5.3811 | 0.0 | 96.87 Neigh | 0.014098 | 0.014098 | 0.014098 | 0.0 | 0.25 Comm | 0.040292 | 0.040292 | 0.040292 | 0.0 | 0.73 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.02 Other | | 0.1185 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450409 -13.43914 -13.43914 5.9988605 -2.1195776 1.8818963 18.234263 -13.43914 0 1450500 -13.439307 -13.439307 -0.00079106501 -0.0011207664 0.0094874521 -0.010739881 -13.439307 0 1450600 -13.439308 -13.439308 0.044035971 0.033744552 0.062097581 0.036265782 -13.439308 0 1450700 -13.439308 -13.439308 0.00057937736 0.0042182214 0.0051548609 -0.0076349502 -13.439308 0 1450800 -13.439308 -13.439308 0.00034892041 0.00050848429 0.0036781728 -0.0031398959 -13.439308 0 1450900 -13.439308 -13.439308 -0.0021276285 -0.0017278764 -0.0026474612 -0.0020075477 -13.439308 0 1451000 -13.439308 -13.439308 5.4180305e-05 9.2821619e-05 0.00011436997 -4.4650678e-05 -13.439308 0 1451100 -13.439308 -13.439308 -7.526631e-07 -9.5005535e-07 -2.015878e-06 7.0794404e-07 -13.439308 0 1451115 -13.439308 -13.439308 -3.9338812e-10 2.5781177e-08 2.7916525e-11 -2.6989258e-08 -13.439308 0 Loop time of 4.40363 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4391397045 -13.4393075654 -13.4393075654 Force two-norm initial, final = 0.0610557 3.84862e-09 Force max component initial, final = 0.0592517 7.88515e-10 Final line search alpha, max atom move = 0.5 3.94258e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2616 | 4.2616 | 4.2616 | 0.0 | 96.77 Neigh | 0.013178 | 0.013178 | 0.013178 | 0.0 | 0.30 Comm | 0.032839 | 0.032839 | 0.032839 | 0.0 | 0.75 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.02 Other | | 0.09515 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1451115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451115 -13.436825 -13.436825 4.118473 -1.3791968 1.2353885 12.499227 -13.436825 0 1451200 -13.436903 -13.436903 -0.24352439 -0.25144301 -0.1624388 -0.31669135 -13.436903 0 1451300 -13.436904 -13.436904 -0.043429784 -0.015264825 -0.18837916 0.073354637 -13.436904 0 1451400 -13.436905 -13.436905 -0.042429724 -0.028929764 -0.10438356 0.0060241496 -13.436905 0 1451500 -13.436905 -13.436905 -0.23653141 -0.014220976 -0.44547466 -0.2498986 -13.436905 0 1451600 -13.436905 -13.436905 -0.0041856904 -0.0044220317 -0.0013045202 -0.0068305192 -13.436905 0 1451700 -13.436905 -13.436905 -0.0010877739 -0.00071521531 -0.00093749439 -0.001610612 -13.436905 0 1451800 -13.436905 -13.436905 -0.0002979603 -0.0002971586 -0.00038699023 -0.00020973208 -13.436905 0 1451860 -13.436905 -13.436905 0.00013892324 0.00023995607 0.00060182224 -0.00042500858 -13.436905 0 Loop time of 4.78255 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 = -13.4368246483 -13.4369051558 -13.4369051558 Force two-norm initial, final = 0.0418169 2.63423e-06 Force max component initial, final = 0.0406251 1.95633e-06 Final line search alpha, max atom move = 1 1.95633e-06 Iterations, force evaluations = 745 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6306 | 4.6306 | 4.6306 | 0.0 | 96.82 Neigh | 0.012661 | 0.012661 | 0.012661 | 0.0 | 0.26 Comm | 0.035247 | 0.035247 | 0.035247 | 0.0 | 0.74 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.02 Other | | 0.103 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1451860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451860 -13.435553 -13.435553 2.1898505 -1.0084814 0.72324212 6.8547908 -13.435553 0 1451900 -13.435576 -13.435576 -0.11427454 0.14824037 -0.16336579 -0.32769819 -13.435576 0 1452000 -13.435578 -13.435578 0.041696848 0.0083583782 0.2295379 -0.11280573 -13.435578 0 1452100 -13.435578 -13.435578 0.012494721 0.016667567 -0.03494862 0.055765216 -13.435578 0 1452200 -13.435578 -13.435578 -0.025363614 -0.034052813 0.0013280855 -0.043366116 -13.435578 0 1452300 -13.435578 -13.435578 0.0060939633 0.006669036 0.0056267842 0.0059860696 -13.435578 0 1452400 -13.435578 -13.435578 -0.002676224 -0.0037451233 -0.0035090781 -0.00077447057 -13.435578 0 1452500 -13.435578 -13.435578 0.00075752499 0.0017997648 0.0012227582 -0.00074994805 -13.435578 0 1452566 -13.435578 -13.435578 -4.9119808e-07 -2.0701999e-06 4.0336183e-07 1.9324388e-07 -13.435578 0 Loop time of 4.51191 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4355531667 -13.4355778762 -13.4355778762 Force two-norm initial, final = 0.0230536 2.23049e-07 Force max component initial, final = 0.022283 4.46695e-08 Final line search alpha, max atom move = 0.5 2.23348e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3711 | 4.3711 | 4.3711 | 0.0 | 96.88 Neigh | 0.0094821 | 0.0094821 | 0.0094821 | 0.0 | 0.21 Comm | 0.033148 | 0.033148 | 0.033148 | 0.0 | 0.73 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.02 Other | | 0.09734 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 1452566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452566 -13.435311 -13.435311 0.48304348 -0.080827964 0.1391205 1.3908379 -13.435311 0 1452600 -13.435312 -13.435312 -0.021033346 -0.036723053 -0.029480283 0.003103297 -13.435312 0 1452700 -13.435312 -13.435312 -0.0086845682 -0.016843295 -0.0054533139 -0.0037570961 -13.435312 0 1452800 -13.435312 -13.435312 -0.0024232042 -0.0054943973 -0.0011795703 -0.00059564503 -13.435312 0 1452900 -13.435312 -13.435312 -0.00022307692 -0.00063156232 -0.00011364336 7.5974924e-05 -13.435312 0 1452925 -13.435312 -13.435312 5.7186535e-07 -3.6395675e-06 -5.7788284e-06 1.1133992e-05 -13.435312 0 Loop time of 2.39896 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4353107983 -13.4353118381 -13.4353118381 Force two-norm initial, final = 0.0046359 8.14099e-08 Force max component initial, final = 0.00452162 3.61967e-08 Final line search alpha, max atom move = 1 3.61967e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3297 | 2.3297 | 2.3297 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017124 | 0.017124 | 0.017124 | 0.0 | 0.71 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.02 Other | | 0.05161 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452925 -13.436099 -13.436099 -1.2498752 0.54921012 -0.38223613 -3.9165997 -13.436099 0 1453000 -13.436107 -13.436107 0.098097849 0.14818839 0.047495008 0.098610154 -13.436107 0 1453100 -13.436107 -13.436107 0.061376987 0.071838087 0.015804907 0.096487967 -13.436107 0 1453200 -13.436108 -13.436108 0.015111005 0.019181139 0.0036674215 0.022484455 -13.436108 0 1453300 -13.436108 -13.436108 0.013028114 0.018722806 0.020436374 -7.4839069e-05 -13.436108 0 1453400 -13.436108 -13.436108 -0.00035773564 -0.0016862859 -0.00041659363 0.0010296726 -13.436108 0 1453500 -13.436108 -13.436108 3.5079479e-05 0.00042484168 -0.00011344779 -0.00020615546 -13.436108 0 1453600 -13.436108 -13.436108 9.3915207e-05 -0.00071945851 0.00026170446 0.00073949967 -13.436108 0 1453636 -13.436108 -13.436108 -7.2450223e-07 1.4746695e-05 -8.5090129e-06 -8.4111887e-06 -13.436108 0 Loop time of 4.63271 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4360991233 -13.4361075239 -13.4361075239 Force two-norm initial, final = 0.0131525 1.78161e-07 Force max component initial, final = 0.0127331 4.79397e-08 Final line search alpha, max atom move = 0.5 2.39699e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4959 | 4.4959 | 4.4959 | 0.0 | 97.05 Neigh | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.04 Comm | 0.033409 | 0.033409 | 0.033409 | 0.0 | 0.72 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.02 Other | | 0.1005 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1453636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453636 -13.437924 -13.437924 -3.0422526 1.086151 -0.9202637 -9.292645 -13.437924 0 1453700 -13.43797 -13.43797 -0.5572387 -0.81336989 -0.078822714 -0.77952348 -13.43797 0 1453800 -13.437971 -13.437971 -0.0095854496 -0.041946211 -0.0065392522 0.019729115 -13.437971 0 1453900 -13.437971 -13.437971 -0.025899854 0.014218931 -0.039322627 -0.052595866 -13.437971 0 1454000 -13.437971 -13.437971 0.0066275415 0.011718714 -0.00088133315 0.0090452436 -13.437971 0 1454100 -13.437971 -13.437971 4.9604978e-05 -0.00012866094 -0.00016469874 0.00044217462 -13.437971 0 1454200 -13.437971 -13.437971 -5.6639197e-06 2.8941153e-06 -2.0374424e-05 4.8854953e-07 -13.437971 0 1454300 -13.437971 -13.437971 -3.2471083e-07 -1.1424058e-06 -4.0121945e-07 5.6949279e-07 -13.437971 0 1454400 -13.437971 -13.437971 -2.4796092e-07 -4.8541477e-07 -1.2575715e-07 -1.3271083e-07 -13.437971 0 1454500 -13.437971 -13.437971 -4.2604669e-09 -1.1628188e-08 -1.3370734e-09 1.8386056e-10 -13.437971 0 1454551 -13.437971 -13.437971 4.1527089e-11 -9.1772041e-10 8.1030963e-11 9.6127071e-10 -13.437971 0 Loop time of 5.97144 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4379241882 -13.4379708846 -13.4379708846 Force two-norm initial, final = 0.0310973 5.3295e-12 Force max component initial, final = 0.0302095 3.125e-12 Final line search alpha, max atom move = 1 3.125e-12 Iterations, force evaluations = 915 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7892 | 5.7892 | 5.7892 | 0.0 | 96.95 Neigh | 0.0087948 | 0.0087948 | 0.0087948 | 0.0 | 0.15 Comm | 0.043254 | 0.043254 | 0.043254 | 0.0 | 0.72 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.02 Other | | 0.129 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1454551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454551 -13.440791 -13.440791 -4.606658 1.6961604 -1.3749376 -14.141197 -13.440791 0 1454600 -13.4409 -13.4409 -0.44764622 -0.19697073 -0.53085745 -0.61511047 -13.4409 0 1454700 -13.440903 -13.440903 0.015803524 -0.1838568 0.14982786 0.08143951 -13.440903 0 1454800 -13.440904 -13.440904 0.062355187 0.074704124 0.050439612 0.061921826 -13.440904 0 1454900 -13.440904 -13.440904 0.0092928278 0.080396438 -0.033481525 -0.01903643 -13.440904 0 1455000 -13.440904 -13.440904 0.014890154 0.028089763 0.0245996 -0.0080189012 -13.440904 0 1455100 -13.440904 -13.440904 -0.0015269826 0.010453404 0.0084027033 -0.023437055 -13.440904 0 1455193 -13.440904 -13.440904 -0.00069038428 -0.00085813095 -0.00085908906 -0.00035393284 -13.440904 0 Loop time of 4.19964 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 = -13.4407910728 -13.4409037732 -13.4409037732 Force two-norm initial, final = 0.0473551 4.29564e-06 Force max component initial, final = 0.0459659 2.79199e-06 Final line search alpha, max atom move = 1 2.79199e-06 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0652 | 4.0652 | 4.0652 | 0.0 | 96.80 Neigh | 0.01352 | 0.01352 | 0.01352 | 0.0 | 0.32 Comm | 0.030567 | 0.030567 | 0.030567 | 0.0 | 0.73 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.02 Other | | 0.08956 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1455193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455193 -13.444701 -13.444701 -6.1381016 2.2942715 -1.8360765 -18.8725 -13.444701 0 1455200 -13.444838 -13.444838 0.48552213 0.1416623 0.13134214 1.1835619 -13.444838 0 1455300 -13.444903 -13.444903 -0.15627678 -0.27080604 -0.030116029 -0.16790828 -13.444903 0 1455400 -13.444905 -13.444905 -0.022177088 -0.072880642 0.034137043 -0.027787664 -13.444905 0 1455500 -13.444906 -13.444906 -0.056875482 -0.032491526 -0.1364033 -0.0017316189 -13.444906 0 1455600 -13.444906 -13.444906 0.019642711 -0.021024136 0.066984052 0.012968215 -13.444906 0 1455700 -13.444906 -13.444906 0.017999347 0.014355671 0.0045425331 0.035099835 -13.444906 0 1455800 -13.444906 -13.444906 0.0038708389 0.0075188232 0.00062975912 0.0034639343 -13.444906 0 1455900 -13.444906 -13.444906 0.00059886521 -0.0068014354 0.0029313471 0.005666684 -13.444906 0 1456000 -13.444906 -13.444906 -9.0590435e-05 -2.2595004e-05 -2.7240063e-05 -0.00022193624 -13.444906 0 1456002 -13.444906 -13.444906 1.2555802e-05 -1.0306514e-05 -1.6949844e-05 6.4923764e-05 -13.444906 0 Loop time of 5.35889 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.444700907 -13.4449059083 -13.4449059083 Force two-norm initial, final = 0.0632103 4.39985e-07 Force max component initial, final = 0.0613334 2.10997e-07 Final line search alpha, max atom move = 0.5 1.05498e-07 Iterations, force evaluations = 809 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1852 | 5.1852 | 5.1852 | 0.0 | 96.76 Neigh | 0.019739 | 0.019739 | 0.019739 | 0.0 | 0.37 Comm | 0.038882 | 0.038882 | 0.038882 | 0.0 | 0.73 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.02 Other | | 0.114 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 1456002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456002 -13.449634 -13.449634 -7.7360294 2.524275 -2.3203611 -23.412002 -13.449634 0 1456100 -13.449952 -13.449952 0.2741884 0.082120586 0.32436708 0.41607753 -13.449952 0 1456200 -13.449954 -13.449954 -0.00079261245 -0.037751262 -0.021858789 0.057232214 -13.449954 0 1456300 -13.449954 -13.449954 -0.014687043 -0.03490684 -0.049988334 0.040834045 -13.449954 0 1456400 -13.449954 -13.449954 -0.024993391 -0.024227541 -0.025877794 -0.024874837 -13.449954 0 1456500 -13.449954 -13.449954 0.0072878607 0.0069424691 0.0063026958 0.0086184171 -13.449954 0 1456600 -13.449954 -13.449954 -0.0023577234 -0.002227754 -0.0026136961 -0.0022317199 -13.449954 0 1456700 -13.449954 -13.449954 0.0038846431 0.0050785105 0.0045910075 0.0019844112 -13.449954 0 1456800 -13.449954 -13.449954 0.00034157257 0.00029437493 0.00030740182 0.00042294097 -13.449954 0 1456900 -13.449954 -13.449954 0.00031614395 0.00015719211 0.00015595585 0.0006352839 -13.449954 0 1457000 -13.449954 -13.449954 5.6463773e-05 -6.0566299e-05 -6.3435367e-05 0.00029339299 -13.449954 0 1457064 -13.449954 -13.449954 -2.5816933e-07 -3.395358e-06 -2.5018146e-06 5.1226646e-06 -13.449954 0 Loop time of 6.90065 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4496341657 -13.4499543864 -13.4499543864 Force two-norm initial, final = 0.0782922 2.41114e-08 Force max component initial, final = 0.076067 1.66441e-08 Final line search alpha, max atom move = 0.5 8.32207e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6673 | 6.6673 | 6.6673 | 0.0 | 96.62 Neigh | 0.031727 | 0.031727 | 0.031727 | 0.0 | 0.46 Comm | 0.051599 | 0.051599 | 0.051599 | 0.0 | 0.75 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.02 Other | | 0.1486 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 34 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 : 1457064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457064 -13.455532 -13.455532 -8.9137887 3.0527397 -2.8213527 -26.972753 -13.455532 0 1457100 -13.455943 -13.455943 0.27266225 0.0053356468 0.76434056 0.048310549 -13.455943 0 1457200 -13.455969 -13.455969 0.024068007 -0.042597364 0.050369339 0.064432048 -13.455969 0 1457300 -13.455969 -13.455969 -0.035708575 -0.070502647 -0.013840963 -0.022782115 -13.455969 0 1457400 -13.455969 -13.455969 -0.0010669028 -0.014179537 0.025523718 -0.014544889 -13.455969 0 1457500 -13.455969 -13.455969 -0.00047127928 -0.0073765225 0.00090597826 0.0050567064 -13.455969 0 1457600 -13.455969 -13.455969 0.001257265 0.0070471452 0.00052236388 -0.0037977139 -13.455969 0 1457700 -13.455969 -13.455969 -0.0011476889 -0.00054413818 -0.0023632242 -0.00053570422 -13.455969 0 1457720 -13.455969 -13.455969 0.00061193611 0.00067383023 0.00023039016 0.00093158794 -13.455969 0 Loop time of 4.226 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4555320604 -13.455969408 -13.455969408 Force two-norm initial, final = 0.0903179 4.22444e-06 Force max component initial, final = 0.0876083 3.02591e-06 Final line search alpha, max atom move = 1 3.02591e-06 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0727 | 4.0727 | 4.0727 | 0.0 | 96.37 Neigh | 0.029419 | 0.029419 | 0.029419 | 0.0 | 0.70 Comm | 0.03232 | 0.03232 | 0.03232 | 0.0 | 0.76 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.02 Other | | 0.09067 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 32 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 : 1457720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457720 -13.462206 -13.462206 -9.8653721 3.2957465 -3.221687 -29.670176 -13.462206 0 1457800 -13.462727 -13.462727 0.45846601 0.56491747 0.25909324 0.55138732 -13.462727 0 1457900 -13.462743 -13.462743 -0.1704961 -0.17090745 -0.29854966 -0.042031175 -13.462743 0 1458000 -13.462744 -13.462744 -0.12134547 -0.072243453 -0.065686143 -0.22610682 -13.462744 0 1458100 -13.462746 -13.462746 -0.030962141 0.23979184 -0.060996726 -0.27168153 -13.462746 0 1458200 -13.462747 -13.462747 -0.0025599702 0.012102197 -0.011263364 -0.0085187442 -13.462747 0 1458300 -13.462747 -13.462747 -0.0026777956 0.0006995165 0.001105122 -0.0098380253 -13.462747 0 1458400 -13.462747 -13.462747 -0.00095647104 -0.0020032885 0.00071138246 -0.0015775071 -13.462747 0 1458500 -13.462747 -13.462747 0.0002438416 -0.0028321335 0.0028527908 0.00071086756 -13.462747 0 1458600 -13.462747 -13.462747 -0.00025148653 -0.00020626084 -0.00027964635 -0.0002685524 -13.462747 0 1458700 -13.462747 -13.462747 1.2323095e-05 0.00028439239 -0.00017575496 -7.1668144e-05 -13.462747 0 1458747 -13.462747 -13.462747 -3.7842448e-06 -4.9077306e-05 -0.0001345628 0.00017228737 -13.462747 0 Loop time of 6.65452 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4622060482 -13.4627467351 -13.4627467351 Force two-norm initial, final = 0.099369 7.33127e-07 Force max component initial, final = 0.0963349 5.59416e-07 Final line search alpha, max atom move = 1 5.59416e-07 Iterations, force evaluations = 1027 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4266 | 6.4266 | 6.4266 | 0.0 | 96.58 Neigh | 0.033982 | 0.033982 | 0.033982 | 0.0 | 0.51 Comm | 0.049927 | 0.049927 | 0.049927 | 0.0 | 0.75 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.02 Other | | 0.1427 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 1458747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458747 -13.469311 -13.469311 -10.268575 3.3846314 -3.507054 -30.683302 -13.469311 0 1458800 -13.469873 -13.469873 0.56770149 -0.20796891 -0.15879166 2.069865 -13.469873 0 1458900 -13.469904 -13.469904 -0.15775209 -0.15178868 -0.17373068 -0.14773689 -13.469904 0 1459000 -13.469904 -13.469904 -0.015168598 0.039098434 -0.011531499 -0.07307273 -13.469904 0 1459100 -13.469904 -13.469904 0.0037514049 0.079860162 -0.11903684 0.050430889 -13.469904 0 1459200 -13.469904 -13.469904 0.00074402304 0.0045419858 -0.0042405884 0.0019306717 -13.469904 0 1459300 -13.469904 -13.469904 -0.0014764951 -0.0017065166 0.0019262917 -0.0046492604 -13.469904 0 1459400 -13.469904 -13.469904 0.00053678424 0.00021755907 0.00084338 0.00054941366 -13.469904 0 1459500 -13.469904 -13.469904 -0.00070060599 -0.00066742889 -0.00096987311 -0.00046451597 -13.469904 0 1459600 -13.469904 -13.469904 -2.1202368e-06 -2.5886234e-06 -2.9856645e-06 -7.8642242e-07 -13.469904 0 1459700 -13.469904 -13.469904 -1.4268168e-08 -2.594416e-08 -1.5165018e-08 -1.6953271e-09 -13.469904 0 1459731 -13.469904 -13.469904 4.6799498e-10 6.1671934e-10 2.1157822e-10 5.7568739e-10 -13.469904 0 Loop time of 6.33292 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4693111428 -13.4699042421 -13.4699042421 Force two-norm initial, final = 0.102819 3.04071e-12 Force max component initial, final = 0.0995852 2.00055e-12 Final line search alpha, max atom move = 1 2.00055e-12 Iterations, force evaluations = 984 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1165 | 6.1165 | 6.1165 | 0.0 | 96.58 Neigh | 0.031765 | 0.031765 | 0.031765 | 0.0 | 0.50 Comm | 0.04757 | 0.04757 | 0.04757 | 0.0 | 0.75 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.02 Other | | 0.1358 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 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 : 1459731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459731 -13.476242 -13.476242 -9.7913083 3.3246621 -3.6172258 -29.081361 -13.476242 0 1459800 -13.476768 -13.476768 -0.25850346 2.036163 0.75825121 -3.5699246 -13.476768 0 1459900 -13.476778 -13.476778 -0.10706846 -0.25364211 -0.21315851 0.14559524 -13.476778 0 1460000 -13.476778 -13.476778 0.031990222 -0.030038244 0.085880849 0.040128059 -13.476778 0 1460100 -13.476778 -13.476778 -0.051694441 0.10050773 0.00048053586 -0.25607159 -13.476778 0 1460200 -13.476778 -13.476778 0.0024341808 0.011751659 -0.0065245899 0.0020754731 -13.476778 0 1460300 -13.476778 -13.476778 5.1020485e-05 6.2687651e-05 -5.0605395e-05 0.0001409792 -13.476778 0 1460378 -13.476778 -13.476778 2.7166444e-05 3.6740196e-05 1.8858911e-05 2.5900224e-05 -13.476778 0 Loop time of 4.33266 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 = -13.4762418666 -13.4767784146 -13.4767784146 Force two-norm initial, final = 0.0976049 1.69195e-07 Force max component initial, final = 0.0943477 1.19133e-07 Final line search alpha, max atom move = 1 1.19133e-07 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1733 | 4.1733 | 4.1733 | 0.0 | 96.32 Neigh | 0.032744 | 0.032744 | 0.032744 | 0.0 | 0.76 Comm | 0.032939 | 0.032939 | 0.032939 | 0.0 | 0.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.02 Other | | 0.09279 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 1460378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460378 -13.482013 -13.482013 -7.8864655 3.101895 -3.2708622 -23.490429 -13.482013 0 1460400 -13.482324 -13.482324 -3.6269014 -3.7313008 -0.79384481 -6.3555587 -13.482324 0 1460500 -13.482366 -13.482366 0.032958163 0.051107527 0.027813297 0.019953665 -13.482366 0 1460600 -13.482366 -13.482366 0.0015738988 -0.00042146781 0.0039940262 0.0011491381 -13.482366 0 1460700 -13.482366 -13.482366 0.001613148 0.0026121209 0.00084913554 0.0013781877 -13.482366 0 1460800 -13.482366 -13.482366 -3.1042997e-05 -0.00042250098 -4.5531687e-05 0.00037490367 -13.482366 0 1460900 -13.482366 -13.482366 -4.3995973e-07 -2.5727961e-05 4.5964958e-06 1.9811586e-05 -13.482366 0 1461000 -13.482366 -13.482366 -3.1644435e-08 -6.6338747e-08 -1.0468103e-07 7.6086474e-08 -13.482366 0 1461100 -13.482366 -13.482366 -3.5152181e-10 -6.431375e-10 -4.1823799e-10 6.8100471e-12 -13.482366 0 1461108 -13.482366 -13.482366 -2.1706102e-10 -2.6916282e-10 -1.3606506e-12 -3.806596e-10 -13.482366 0 Loop time of 4.83671 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4820127551 -13.4823661177 -13.4823661177 Force two-norm initial, final = 0.0791677 1.88045e-12 Force max component initial, final = 0.0761809 1.23459e-12 Final line search alpha, max atom move = 1 1.23459e-12 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6693 | 4.6693 | 4.6693 | 0.0 | 96.54 Neigh | 0.025702 | 0.025702 | 0.025702 | 0.0 | 0.53 Comm | 0.03713 | 0.03713 | 0.03713 | 0.0 | 0.77 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.02 Other | | 0.1036 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461108 -13.485381 -13.485381 -4.7596107 2.2548714 -2.6828029 -13.8509 -13.485381 0 1461200 -13.485495 -13.485495 0.03799743 -0.036902628 0.0362369 0.11465802 -13.485495 0 1461300 -13.485496 -13.485496 -0.049564838 -0.1383843 -0.039475424 0.02916521 -13.485496 0 1461400 -13.485496 -13.485496 0.0239944 0.078979022 0.017758123 -0.024753947 -13.485496 0 1461500 -13.485496 -13.485496 -0.021189114 -0.081220163 0.0011588934 0.016493927 -13.485496 0 1461600 -13.485496 -13.485496 0.026381638 -0.0085512173 0.0098064523 0.07788968 -13.485496 0 1461700 -13.485496 -13.485496 0.013733126 0.010631009 0.017916341 0.012652028 -13.485496 0 1461800 -13.485496 -13.485496 0.0012643572 0.0017549594 0.0042334563 -0.0021953441 -13.485496 0 1461900 -13.485496 -13.485496 -0.00067078454 -0.00031609477 -0.00033603918 -0.0013602197 -13.485496 0 1462000 -13.485496 -13.485496 9.7186756e-05 -3.9135351e-05 9.9907784e-05 0.00023078783 -13.485496 0 1462040 -13.485496 -13.485496 -2.3352234e-05 2.8238733e-05 -3.6212925e-05 -6.208251e-05 -13.485496 0 Loop time of 6.18765 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 = -13.4853806248 -13.485496344 -13.485496344 Force two-norm initial, final = 0.0472154 2.66111e-07 Force max component initial, final = 0.0449064 2.01288e-07 Final line search alpha, max atom move = 1 2.01288e-07 Iterations, force evaluations = 932 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9964 | 5.9964 | 5.9964 | 0.0 | 96.91 Neigh | 0.014868 | 0.014868 | 0.014868 | 0.0 | 0.24 Comm | 0.044196 | 0.044196 | 0.044196 | 0.0 | 0.71 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.02 Other | | 0.1309 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462040 -13.48528 -13.48528 0.39364904 1.6597394 -1.3502453 0.87145299 -13.48528 0 1462100 -13.48528 -13.48528 -0.00097536909 0.0020361219 0.0076845575 -0.012646787 -13.48528 0 1462200 -13.48528 -13.48528 -0.0011865032 -0.0014042844 -0.002216643 6.1417641e-05 -13.48528 0 1462300 -13.48528 -13.48528 -0.00010716185 0.00072169133 -0.00061786673 -0.00042531015 -13.48528 0 1462395 -13.48528 -13.48528 -7.1388033e-08 -6.4211832e-08 -9.8319247e-08 -5.1633022e-08 -13.48528 0 Loop time of 2.3462 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4852795093 -13.4852800807 -13.4852800807 Force two-norm initial, final = 0.00750982 1.88901e-08 Force max component initial, final = 0.00538022 3.89859e-09 Final line search alpha, max atom move = 0.5 1.94929e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2796 | 2.2796 | 2.2796 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016469 | 0.016469 | 0.016469 | 0.0 | 0.70 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.02 Other | | 0.0497 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462395 -13.481488 -13.481488 5.9276088 0.6514871 0.15934871 16.97199 -13.481488 0 1462400 -13.481576 -13.481576 -19.433751 -22.998397 -23.329925 -11.972931 -13.481576 0 1462500 -13.481643 -13.481643 0.10671249 -0.0053510569 0.1735356 0.15195294 -13.481643 0 1462600 -13.481646 -13.481646 0.16857214 0.061482501 0.26661527 0.17761866 -13.481646 0 1462700 -13.481646 -13.481646 0.013343349 0.029414532 -0.0074725339 0.018088048 -13.481646 0 1462800 -13.481646 -13.481646 0.0022588533 0.0018439175 0.0025129135 0.0024197288 -13.481646 0 1462880 -13.481646 -13.481646 0.0018623119 0.0016381672 0.0010249552 0.0029238132 -13.481646 0 Loop time of 3.2046 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 = -13.481488473 -13.4816461905 -13.4816461905 Force two-norm initial, final = 0.0562044 1.2191e-05 Force max component initial, final = 0.0550171 9.47752e-06 Final line search alpha, max atom move = 1 9.47752e-06 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.097 | 3.097 | 3.097 | 0.0 | 96.64 Neigh | 0.015725 | 0.015725 | 0.015725 | 0.0 | 0.49 Comm | 0.023282 | 0.023282 | 0.023282 | 0.0 | 0.73 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.02 Other | | 0.06799 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 1462880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462880 -13.474912 -13.474912 10.229539 -0.64087695 1.3953543 29.93414 -13.474912 0 1462900 -13.475334 -13.475334 -0.12916274 0.27655678 1.0908115 -1.7548565 -13.475334 0 1463000 -13.475391 -13.475391 -0.075626496 -0.19795222 -1.1134436 1.0845164 -13.475391 0 1463100 -13.475392 -13.475392 0.11885001 0.14033194 0.14055322 0.075664862 -13.475392 0 1463200 -13.475392 -13.475392 -0.10872095 -0.098506118 -0.10934217 -0.11831455 -13.475392 0 1463300 -13.475392 -13.475392 -0.0063546441 -0.0016388367 -0.0061512166 -0.011273879 -13.475392 0 1463400 -13.475392 -13.475392 -0.004606586 -0.0081845297 -0.0052277934 -0.00040743497 -13.475392 0 1463500 -13.475392 -13.475392 -0.0016172092 -0.0018139746 0.0036909892 -0.0067286423 -13.475392 0 1463600 -13.475392 -13.475392 0.0010024555 0.0045036309 0.0015132482 -0.0030095125 -13.475392 0 1463700 -13.475392 -13.475392 0.000261233 0.001229317 0.00087224258 -0.0013178606 -13.475392 0 1463800 -13.475392 -13.475392 4.743157e-06 8.0834743e-06 5.5112779e-06 6.3471893e-07 -13.475392 0 1463900 -13.475392 -13.475392 1.5108699e-07 8.266731e-07 4.9630963e-08 -4.230431e-07 -13.475392 0 1463990 -13.475392 -13.475392 -1.508934e-11 -2.8480883e-10 2.8069848e-10 -4.1157674e-11 -13.475392 0 Loop time of 7.20413 on 1 procs for 1110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4749119195 -13.4753922115 -13.4753922115 Force two-norm initial, final = 0.0992552 3.75716e-12 Force max component initial, final = 0.0970541 9.23833e-13 Final line search alpha, max atom move = 0.5 4.61917e-13 Iterations, force evaluations = 1110 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9748 | 6.9748 | 6.9748 | 0.0 | 96.82 Neigh | 0.020521 | 0.020521 | 0.020521 | 0.0 | 0.28 Comm | 0.052964 | 0.052964 | 0.052964 | 0.0 | 0.74 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.02 Other | | 0.1544 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 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 : 1463990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463990 -13.466951 -13.466951 12.871851 -1.8502854 2.2944374 38.171402 -13.466951 0 1464000 -13.467522 -13.467522 -9.4906432 -12.524564 -22.421665 6.4742996 -13.467522 0 1464100 -13.467679 -13.467679 -0.13785962 -1.5125589 0.22246447 0.87651552 -13.467679 0 1464200 -13.4677 -13.4677 -0.07320046 -0.54668303 0.28362201 0.043459631 -13.4677 0 1464300 -13.467702 -13.467702 0.050260688 0.07671309 -0.024361819 0.098430795 -13.467702 0 1464400 -13.467702 -13.467702 0.040766657 -0.089171126 0.018682508 0.19278859 -13.467702 0 1464500 -13.467702 -13.467702 0.002211026 -0.022924644 0.030916621 -0.0013588991 -13.467702 0 1464600 -13.467702 -13.467702 0.00012180544 0.00021281894 2.1222136e-05 0.00013137524 -13.467702 0 1464696 -13.467702 -13.467702 -1.3992606e-08 -1.2415009e-07 2.1327006e-07 -1.310978e-07 -13.467702 0 Loop time of 4.59646 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4669514052 -13.4677023202 -13.4677023202 Force two-norm initial, final = 0.126765 4.45308e-08 Force max component initial, final = 0.123802 1.02266e-08 Final line search alpha, max atom move = 0.5 5.11331e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4148 | 4.4148 | 4.4148 | 0.0 | 96.05 Neigh | 0.046283 | 0.046283 | 0.046283 | 0.0 | 1.01 Comm | 0.035828 | 0.035828 | 0.035828 | 0.0 | 0.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.02 Other | | 0.09857 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1464696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464696 -13.458785 -13.458785 13.67018 -2.6786855 2.5748179 41.114409 -13.458785 0 1464700 -13.4589 -13.4589 -19.529111 -32.428511 -35.213327 9.0545044 -13.4589 0 1464800 -13.459627 -13.459627 0.15637799 0.21396516 0.02742659 0.22774221 -13.459627 0 1464900 -13.459632 -13.459632 0.0070041475 0.10442827 -0.1362436 0.052827782 -13.459632 0 1465000 -13.459633 -13.459633 0.0075693023 0.011703127 -0.0025180049 0.013522785 -13.459633 0 1465100 -13.459633 -13.459633 -0.0051662242 -0.0052086541 -0.0026349886 -0.0076550299 -13.459633 0 1465200 -13.459633 -13.459633 0.00032411587 0.00011651793 0.00040194165 0.00045388803 -13.459633 0 1465220 -13.459633 -13.459633 0.00043332913 0.0006892262 3.5156431e-05 0.00057560475 -13.459633 0 Loop time of 3.32366 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 = -13.4587847202 -13.4596328928 -13.4596328928 Force two-norm initial, final = 0.136685 3.8765e-06 Force max component initial, final = 0.133403 2.23762e-06 Final line search alpha, max atom move = 1 2.23762e-06 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2003 | 3.2003 | 3.2003 | 0.0 | 96.29 Neigh | 0.025185 | 0.025185 | 0.025185 | 0.0 | 0.76 Comm | 0.025638 | 0.025638 | 0.025638 | 0.0 | 0.77 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.02 Other | | 0.07179 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1465220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465220 -13.451112 -13.451112 13.459221 -2.7777801 2.6578691 40.497574 -13.451112 0 1465300 -13.451875 -13.451875 0.76524372 2.1779977 -0.068903485 0.18663699 -13.451875 0 1465400 -13.451907 -13.451907 0.34967977 0.42958539 0.52598986 0.093464073 -13.451907 0 1465500 -13.451914 -13.451914 0.03658332 0.090532048 0.0065861321 0.01263178 -13.451914 0 1465600 -13.451914 -13.451914 0.0082741811 -0.01073579 0.02025495 0.015303383 -13.451914 0 1465700 -13.451914 -13.451914 0.00026136773 -0.0092128072 0.018179748 -0.0081828378 -13.451914 0 1465800 -13.451914 -13.451914 0.00033597609 0.00074230887 -0.0017229952 0.0019886146 -13.451914 0 1465900 -13.451914 -13.451914 0.00090416257 0.0061749003 0.00063615708 -0.0040985697 -13.451914 0 1466000 -13.451914 -13.451914 0.00031078486 -0.00038256072 0.00085898186 0.00045593343 -13.451914 0 1466100 -13.451914 -13.451914 -1.7961977e-05 -0.00010757307 -9.6320235e-05 0.00015000737 -13.451914 0 1466200 -13.451914 -13.451914 -3.06556e-05 -6.7775031e-06 -5.6750847e-05 -2.843845e-05 -13.451914 0 1466284 -13.451914 -13.451914 -2.7035498e-07 -1.1371055e-07 -7.002703e-07 2.9159132e-09 -13.451914 0 Loop time of 6.95304 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4511118674 -13.4519144383 -13.4519144383 Force two-norm initial, final = 0.134648 2.68175e-09 Force max component initial, final = 0.131461 2.27409e-09 Final line search alpha, max atom move = 0.5 1.13705e-09 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7259 | 6.7259 | 6.7259 | 0.0 | 96.73 Neigh | 0.02439 | 0.02439 | 0.02439 | 0.0 | 0.35 Comm | 0.051216 | 0.051216 | 0.051216 | 0.0 | 0.74 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.02 Other | | 0.15 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1466284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466284 -13.444292 -13.444292 12.062317 -3.1723858 2.3186568 37.04068 -13.444292 0 1466300 -13.444865 -13.444865 -1.5713705 -3.3179217 1.2908704 -2.6870602 -13.444865 0 1466400 -13.444953 -13.444953 -1.539702 -1.3694655 -2.8523416 -0.39729888 -13.444953 0 1466500 -13.44496 -13.44496 -0.0052796553 0.14214783 0.037056899 -0.19504369 -13.44496 0 1466600 -13.444961 -13.444961 0.04724264 0.013057595 0.088356387 0.040313937 -13.444961 0 1466700 -13.444961 -13.444961 0.010782024 0.0013493241 0.021566868 0.0094298797 -13.444961 0 1466800 -13.444961 -13.444961 0.00090530527 -0.00065137194 0.0013175315 0.0020497563 -13.444961 0 1466900 -13.444961 -13.444961 0.00084960856 0.0010978454 0.00067896833 0.00077201195 -13.444961 0 1467000 -13.444961 -13.444961 -0.0012252508 -0.0034722345 0.0019192595 -0.0021227774 -13.444961 0 1467100 -13.444961 -13.444961 -4.3109337e-05 -2.2532947e-05 -0.00018436289 7.7567824e-05 -13.444961 0 1467200 -13.444961 -13.444961 -4.0433268e-07 -6.8368138e-07 -7.8381858e-08 -4.5093481e-07 -13.444961 0 1467268 -13.444961 -13.444961 -2.2088437e-08 -7.8378383e-08 -2.4035342e-08 3.6148414e-08 -13.444961 0 Loop time of 6.40214 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4442915677 -13.4449607078 -13.4449607078 Force two-norm initial, final = 0.123282 4.16011e-10 Force max component initial, final = 0.120295 2.54675e-10 Final line search alpha, max atom move = 1 2.54675e-10 Iterations, force evaluations = 984 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1935 | 6.1935 | 6.1935 | 0.0 | 96.74 Neigh | 0.02245 | 0.02245 | 0.02245 | 0.0 | 0.35 Comm | 0.047272 | 0.047272 | 0.047272 | 0.0 | 0.74 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.02 Other | | 0.1376 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1467268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467268 -13.438473 -13.438473 10.394437 -2.9439702 2.0360861 32.091196 -13.438473 0 1467300 -13.438933 -13.438933 0.42664214 -1.2874346 2.2410545 0.32630652 -13.438933 0 1467400 -13.438977 -13.438977 -0.20769534 0.1396918 -0.76492752 0.0021497074 -13.438977 0 1467500 -13.438978 -13.438978 -0.036147333 -0.075554726 0.023769927 -0.056657201 -13.438978 0 1467600 -13.438978 -13.438978 0.007251823 0.031798562 -6.904442e-05 -0.0099740487 -13.438978 0 1467700 -13.438978 -13.438978 -0.00071811603 -0.0038691829 -0.00061135583 0.0023261906 -13.438978 0 1467800 -13.438978 -13.438978 0.0061331401 0.0014995404 0.0077397514 0.0091601285 -13.438978 0 1467900 -13.438978 -13.438978 0.00052842502 0.00050877654 0.0012964211 -0.00021992257 -13.438978 0 1467964 -13.438978 -13.438978 -0.00010685027 -2.0736658e-05 -7.1108703e-05 -0.00022870546 -13.438978 0 Loop time of 4.4738 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 = -13.4384727892 -13.4389778374 -13.4389778374 Force two-norm initial, final = 0.106886 8.37046e-07 Force max component initial, final = 0.104266 7.43061e-07 Final line search alpha, max atom move = 1 7.43061e-07 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3169 | 4.3169 | 4.3169 | 0.0 | 96.49 Neigh | 0.027682 | 0.027682 | 0.027682 | 0.0 | 0.62 Comm | 0.033557 | 0.033557 | 0.033557 | 0.0 | 0.75 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.02 Other | | 0.0948 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1467964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467964 -13.433691 -13.433691 8.4929561 -2.6721401 1.6716974 26.479311 -13.433691 0 1468000 -13.434011 -13.434011 -0.23405533 -0.56123409 -0.18467448 0.043742584 -13.434011 0 1468100 -13.434039 -13.434039 -0.16130221 0.21440165 -0.15561573 -0.54269254 -13.434039 0 1468200 -13.43404 -13.43404 0.038108244 0.049488594 0.037516101 0.027320036 -13.43404 0 1468300 -13.43404 -13.43404 0.0069145959 -0.024680941 -0.00065820178 0.04608293 -13.43404 0 1468400 -13.43404 -13.43404 0.00037493212 0.00033125996 0.00055815113 0.00023538528 -13.43404 0 1468500 -13.43404 -13.43404 9.755682e-05 9.4815821e-05 0.00011821301 7.9641634e-05 -13.43404 0 1468600 -13.43404 -13.43404 7.6733021e-08 8.299531e-08 1.158192e-07 3.138455e-08 -13.43404 0 1468700 -13.43404 -13.43404 1.0516887e-07 9.2696803e-08 5.4819945e-08 1.6798987e-07 -13.43404 0 1468800 -13.43404 -13.43404 -1.0537704e-09 2.694563e-10 -2.7331146e-09 -6.9765281e-10 -13.43404 0 1468883 -13.43404 -13.43404 -1.6926845e-10 3.0525843e-11 -4.3368698e-11 -4.9496249e-10 -13.43404 0 Loop time of 5.96519 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4336910754 -13.4340399471 -13.4340399471 Force two-norm initial, final = 0.0882857 1.63984e-12 Force max component initial, final = 0.0860651 1.60875e-12 Final line search alpha, max atom move = 1 1.60875e-12 Iterations, force evaluations = 919 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7703 | 5.7703 | 5.7703 | 0.0 | 96.73 Neigh | 0.02189 | 0.02189 | 0.02189 | 0.0 | 0.37 Comm | 0.04375 | 0.04375 | 0.04375 | 0.0 | 0.73 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.02 Other | | 0.1281 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1468883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468883 -13.429949 -13.429949 6.6910939 -2.15524 1.3035003 20.925022 -13.429949 0 1468900 -13.430138 -13.430138 -0.48337768 -0.19137381 -0.44929215 -0.80946708 -13.430138 0 1469000 -13.430167 -13.430167 0.023757029 -0.011625468 0.028310018 0.054586539 -13.430167 0 1469100 -13.430167 -13.430167 0.032338308 0.11925997 -0.011448365 -0.010796681 -13.430167 0 1469200 -13.430168 -13.430168 0.047336756 0.054494622 0.0046471837 0.082868463 -13.430168 0 1469300 -13.430168 -13.430168 0.00048501486 -2.7035753e-05 0.0026742425 -0.0011921622 -13.430168 0 1469400 -13.430168 -13.430168 0.00010091381 2.994761e-05 5.7902979e-05 0.00021489085 -13.430168 0 1469500 -13.430168 -13.430168 -1.0692318e-06 -1.996856e-06 -2.1662048e-06 9.5536551e-07 -13.430168 0 1469588 -13.430168 -13.430168 1.4030211e-08 5.8326075e-08 -9.0898719e-08 7.4663278e-08 -13.430168 0 Loop time of 4.65487 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4299490721 -13.4301676088 -13.4301676088 Force two-norm initial, final = 0.0697668 6.02635e-10 Force max component initial, final = 0.0680339 2.9561e-10 Final line search alpha, max atom move = 0.5 1.47805e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5042 | 4.5042 | 4.5042 | 0.0 | 96.76 Neigh | 0.016351 | 0.016351 | 0.016351 | 0.0 | 0.35 Comm | 0.033807 | 0.033807 | 0.033807 | 0.0 | 0.73 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.02 Other | | 0.09954 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469588 -13.427231 -13.427231 4.9107052 -1.5823997 0.96836769 15.346148 -13.427231 0 1469600 -13.427324 -13.427324 0.41453444 0.1559376 0.43877153 0.64889419 -13.427324 0 1469700 -13.427348 -13.427348 -0.053551634 -0.04772674 -0.058645891 -0.054282271 -13.427348 0 1469800 -13.427348 -13.427348 -0.0072356138 -0.018100417 -0.0047665081 0.001160084 -13.427348 0 1469900 -13.427348 -13.427348 -0.0024860261 -0.0030776355 -0.008586973 0.0042065302 -13.427348 0 1470000 -13.427348 -13.427348 0.00044138785 0.00028784734 0.00098529061 5.1025597e-05 -13.427348 0 1470100 -13.427348 -13.427348 3.0557369e-05 1.6208909e-06 6.4303138e-05 2.5748078e-05 -13.427348 0 1470200 -13.427348 -13.427348 6.7038014e-06 1.3837532e-05 -1.4335884e-06 7.7074605e-06 -13.427348 0 1470300 -13.427348 -13.427348 -7.3630251e-08 -7.0255484e-08 -7.8572052e-08 -7.2063217e-08 -13.427348 0 Loop time of 4.7429 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4272307247 -13.4273483166 -13.4273483166 Force two-norm initial, final = 0.0511551 6.72315e-10 Force max component initial, final = 0.0499082 2.55575e-10 Final line search alpha, max atom move = 0.5 1.27787e-10 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5937 | 4.5937 | 4.5937 | 0.0 | 96.85 Neigh | 0.011288 | 0.011288 | 0.011288 | 0.0 | 0.24 Comm | 0.034503 | 0.034503 | 0.034503 | 0.0 | 0.73 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.02 Other | | 0.1024 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470300 -13.425523 -13.425523 2.9979907 -1.1185495 0.56883157 9.5436901 -13.425523 0 1470400 -13.425569 -13.425569 -0.017310743 -0.099931899 -0.044943071 0.092942739 -13.425569 0 1470500 -13.425569 -13.425569 -0.0062809359 -0.051616509 -0.038081782 0.070855484 -13.425569 0 1470600 -13.425569 -13.425569 0.039454326 0.092388305 0.017057878 0.0089167941 -13.425569 0 1470700 -13.425569 -13.425569 -0.018412835 -0.028061963 -0.0049388045 -0.022237739 -13.425569 0 1470800 -13.425569 -13.425569 -0.00014135197 -0.0010585429 -0.00097380959 0.0016082966 -13.425569 0 1470900 -13.425569 -13.425569 4.1585871e-05 5.9115965e-05 1.6080727e-05 4.9560922e-05 -13.425569 0 1471000 -13.425569 -13.425569 2.7969294e-08 1.3219486e-07 -1.9592318e-08 -2.8694661e-08 -13.425569 0 1471100 -13.425569 -13.425569 1.8894907e-07 9.2271276e-08 2.9539878e-07 1.7917714e-07 -13.425569 0 1471200 -13.425569 -13.425569 5.2785806e-09 1.4950284e-08 -1.0830528e-08 1.1715986e-08 -13.425569 0 1471269 -13.425569 -13.425569 3.2436467e-10 1.4756579e-09 1.9533219e-10 -6.9789614e-10 -13.425569 0 Loop time of 6.20501 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4255226005 -13.4255694019 -13.4255694019 Force two-norm initial, final = 0.0318649 5.81555e-12 Force max component initial, final = 0.0310437 4.80067e-12 Final line search alpha, max atom move = 1 4.80067e-12 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0203 | 6.0203 | 6.0203 | 0.0 | 97.02 Neigh | 0.0048213 | 0.0048213 | 0.0048213 | 0.0 | 0.08 Comm | 0.044825 | 0.044825 | 0.044825 | 0.0 | 0.72 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.02 Other | | 0.1339 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1471269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471269 -13.424806 -13.424806 1.3856048 -0.27321429 0.32959339 4.1004352 -13.424806 0 1471300 -13.424815 -13.424815 -0.017384588 0.19919946 0.031913828 -0.28326705 -13.424815 0 1471400 -13.424815 -13.424815 0.039601897 0.055638174 0.052555541 0.010611977 -13.424815 0 1471500 -13.424815 -13.424815 -0.0033510234 -0.0058369722 -0.0040435312 -0.00017256677 -13.424815 0 1471600 -13.424815 -13.424815 0.00064789464 0.00057649571 0.0011029983 0.00026418994 -13.424815 0 1471679 -13.424815 -13.424815 1.229769e-05 6.8602212e-06 1.191231e-05 1.812054e-05 -13.424815 0 Loop time of 2.63599 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4248064255 -13.4248151225 -13.4248151225 Force two-norm initial, final = 0.0136458 1.58514e-07 Force max component initial, final = 0.0133395 5.89499e-08 Final line search alpha, max atom move = 0.5 2.94749e-08 Iterations, force evaluations = 410 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5542 | 2.5542 | 2.5542 | 0.0 | 96.90 Neigh | 0.005121 | 0.005121 | 0.005121 | 0.0 | 0.19 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 0.73 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.02 Other | | 0.05689 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1471679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471679 -13.425072 -13.425072 -0.34939297 0.29736737 -0.078357412 -1.2671889 -13.425072 0 1471700 -13.425073 -13.425073 0.032502607 0.075737291 0.0070302756 0.014740253 -13.425073 0 1471800 -13.425073 -13.425073 -0.001048218 0.00027780927 -0.001414384 -0.0020080792 -13.425073 0 1471900 -13.425073 -13.425073 -0.00020050855 -0.00091845643 0.00012986862 0.00018706217 -13.425073 0 1472000 -13.425073 -13.425073 1.5948311e-05 1.4325051e-05 2.025268e-05 1.3267203e-05 -13.425073 0 1472055 -13.425073 -13.425073 3.7219533e-09 4.433408e-08 -2.9199e-08 -3.9692203e-09 -13.425073 0 Loop time of 2.4415 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.425072241 -13.4250731195 -13.4250731195 Force two-norm initial, final = 0.00431693 2.41644e-09 Force max component initial, final = 0.00412265 4.44591e-10 Final line search alpha, max atom move = 0.5 2.22295e-10 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3705 | 2.3705 | 2.3705 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017568 | 0.017568 | 0.017568 | 0.0 | 0.72 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.02 Other | | 0.05298 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472055 -13.426324 -13.426324 -2.1823391 0.57978757 -0.43506138 -6.6917433 -13.426324 0 1472100 -13.426347 -13.426347 -0.02365793 -0.018729246 -0.041904949 -0.010339596 -13.426347 0 1472200 -13.426347 -13.426347 -0.032077157 -0.040428918 0.030978923 -0.086781476 -13.426347 0 1472300 -13.426347 -13.426347 -0.024561058 -0.065204542 0.029693728 -0.038172359 -13.426347 0 1472400 -13.426347 -13.426347 -0.0563325 -0.051154886 -0.040252574 -0.07759004 -13.426347 0 1472500 -13.426347 -13.426347 -0.04975928 -0.089195153 -0.017389525 -0.042693162 -13.426347 0 1472600 -13.426347 -13.426347 0.032997706 0.015010216 0.052336846 0.031646056 -13.426347 0 1472700 -13.426347 -13.426347 -0.0097824552 -0.013822983 -0.0041425684 -0.011381815 -13.426347 0 1472800 -13.426347 -13.426347 0.0056255661 -0.0023529113 0.0075371287 0.011692481 -13.426347 0 1472900 -13.426347 -13.426347 -3.7056569e-05 3.9150543e-05 -3.2098155e-05 -0.00011822209 -13.426347 0 1472971 -13.426347 -13.426347 1.4311462e-05 1.359894e-05 1.1255164e-05 1.8080282e-05 -13.426347 0 Loop time of 5.89194 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4263239944 -13.4263474709 -13.4263474709 Force two-norm initial, final = 0.0222672 8.25974e-08 Force max component initial, final = 0.0217704 5.8821e-08 Final line search alpha, max atom move = 1 5.8821e-08 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.716 | 5.716 | 5.716 | 0.0 | 97.01 Neigh | 0.0037842 | 0.0037842 | 0.0037842 | 0.0 | 0.06 Comm | 0.042668 | 0.042668 | 0.042668 | 0.0 | 0.72 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.02 Other | | 0.1283 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1472971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472971 -13.428574 -13.428574 -3.6640229 1.2777999 -0.66371137 -11.606157 -13.428574 0 1473000 -13.428643 -13.428643 0.00052683323 -0.10891718 0.41425917 -0.30376149 -13.428643 0 1473100 -13.428647 -13.428647 -0.060102855 0.082855208 -0.22061009 -0.042553679 -13.428647 0 1473200 -13.428648 -13.428648 0.062220699 0.081945875 0.008315218 0.096401005 -13.428648 0 1473300 -13.428648 -13.428648 -0.064433089 -0.053058211 -0.18147485 0.041233797 -13.428648 0 1473400 -13.428648 -13.428648 0.003445506 0.031353079 0.040258836 -0.061275398 -13.428648 0 1473500 -13.428648 -13.428648 -0.0010688879 -0.0048667148 -0.0045802565 0.0062403077 -13.428648 0 1473600 -13.428648 -13.428648 0.0013041706 0.0028937304 0.0025433173 -0.0015245359 -13.428648 0 1473700 -13.428648 -13.428648 8.7888624e-05 0.0002840339 -0.00056043038 0.00054006235 -13.428648 0 1473800 -13.428648 -13.428648 -8.3440504e-07 2.1202916e-06 -8.5475632e-07 -3.7687504e-06 -13.428648 0 1473900 -13.428648 -13.428648 1.6627292e-07 1.3292142e-06 -2.1857901e-06 1.3553946e-06 -13.428648 0 1473998 -13.428648 -13.428648 4.4796554e-09 6.9583871e-09 -9.0035129e-09 1.5484092e-08 -13.428648 0 Loop time of 6.55257 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4285738746 -13.4286480939 -13.4286480939 Force two-norm initial, final = 0.0387147 1.06849e-10 Force max component initial, final = 0.0377552 5.03703e-11 Final line search alpha, max atom move = 1 5.03703e-11 Iterations, force evaluations = 1027 2051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3578 | 6.3578 | 6.3578 | 0.0 | 97.03 Neigh | 0.0062039 | 0.0062039 | 0.0062039 | 0.0 | 0.09 Comm | 0.047008 | 0.047008 | 0.047008 | 0.0 | 0.72 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.02 Other | | 0.1402 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1473998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473998 -13.431835 -13.431835 -5.2829105 1.6891553 -1.0087927 -16.529094 -13.431835 0 1474000 -13.431843 -13.431843 -1.5812478 -2.0586474 -2.0705875 -0.61450845 -13.431843 0 1474100 -13.431989 -13.431989 -0.00087445237 0.10796684 0.027256831 -0.13784703 -13.431989 0 1474200 -13.431989 -13.431989 0.0037398229 -0.073962646 0.044726846 0.040455268 -13.431989 0 1474300 -13.431989 -13.431989 0.003245328 0.022034409 0.012332881 -0.024631306 -13.431989 0 1474400 -13.431989 -13.431989 -0.003728106 0.00088699527 -0.0073315418 -0.0047397715 -13.431989 0 1474500 -13.431989 -13.431989 2.1299388e-05 1.1307835e-06 3.8582612e-05 2.418477e-05 -13.431989 0 1474600 -13.431989 -13.431989 -9.8364923e-07 -3.4063928e-07 -2.4617715e-06 -1.4853689e-07 -13.431989 0 1474700 -13.431989 -13.431989 4.3804689e-08 1.4055068e-07 7.916377e-08 -8.8300378e-08 -13.431989 0 1474707 -13.431989 -13.431989 1.977505e-10 -1.0895828e-08 -1.2870374e-08 2.4359454e-08 -13.431989 0 Loop time of 4.57987 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4318354553 -13.4319891688 -13.4319891688 Force two-norm initial, final = 0.0551037 3.21881e-10 Force max component initial, final = 0.0537612 7.92298e-11 Final line search alpha, max atom move = 0.5 3.96149e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4311 | 4.4311 | 4.4311 | 0.0 | 96.75 Neigh | 0.01579 | 0.01579 | 0.01579 | 0.0 | 0.34 Comm | 0.033423 | 0.033423 | 0.033423 | 0.0 | 0.73 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.09855 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 17 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 : 1474707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474707 -13.436127 -13.436127 -6.7528171 2.0344458 -1.1987075 -21.09419 -13.436127 0 1474800 -13.436384 -13.436384 0.064606162 0.0053069303 0.13657346 0.051938102 -13.436384 0 1474900 -13.436387 -13.436387 -0.032834485 0.0082915214 -0.087168957 -0.01962602 -13.436387 0 1475000 -13.436387 -13.436387 -0.00014312203 -0.00037247772 0.00052970634 -0.00058659471 -13.436387 0 1475100 -13.436387 -13.436387 0.00021186636 0.00028820474 8.2528136e-05 0.00026486619 -13.436387 0 1475160 -13.436387 -13.436387 5.886927e-05 -0.00020728407 0.00026894836 0.00011494352 -13.436387 0 Loop time of 2.93263 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4361274362 -13.436386654 -13.436386654 Force two-norm initial, final = 0.0702824 1.22735e-06 Force max component initial, final = 0.0685938 8.74332e-07 Final line search alpha, max atom move = 1 8.74332e-07 Iterations, force evaluations = 453 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8301 | 2.8301 | 2.8301 | 0.0 | 96.50 Neigh | 0.017424 | 0.017424 | 0.017424 | 0.0 | 0.59 Comm | 0.021915 | 0.021915 | 0.021915 | 0.0 | 0.75 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.02 Other | | 0.06266 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 1475160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475160 -13.441459 -13.441459 -8.2592936 2.3818235 -1.5531221 -25.606582 -13.441459 0 1475200 -13.44182 -13.44182 -1.1152224 -2.9148893 -1.0165468 0.58576889 -13.44182 0 1475300 -13.441845 -13.441845 -0.24912323 -0.33395023 -0.27337244 -0.14004701 -13.441845 0 1475400 -13.441845 -13.441845 0.0723504 0.072478765 0.016934556 0.12763788 -13.441845 0 1475500 -13.441846 -13.441846 -0.020130504 0.054234563 -0.019599464 -0.095026612 -13.441846 0 1475600 -13.441846 -13.441846 -0.001624147 -0.0006223092 -0.002122705 -0.0021274267 -13.441846 0 1475700 -13.441846 -13.441846 -0.0062532145 -0.0078574527 0.0047460318 -0.015648223 -13.441846 0 1475800 -13.441846 -13.441846 -4.6082008e-05 -0.00013330945 6.2085915e-05 -6.7022488e-05 -13.441846 0 1475900 -13.441846 -13.441846 -2.4655401e-06 -2.7810734e-05 -2.2534736e-05 4.294885e-05 -13.441846 0 1475916 -13.441846 -13.441846 -9.4016527e-08 9.899114e-07 -1.7739485e-06 5.0198749e-07 -13.441846 0 Loop time of 4.95952 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4414587111 -13.4418455384 -13.4418455384 Force two-norm initial, final = 0.0852929 1.2325e-08 Force max component initial, final = 0.0832428 5.765e-09 Final line search alpha, max atom move = 1 5.765e-09 Iterations, force evaluations = 756 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7859 | 4.7859 | 4.7859 | 0.0 | 96.50 Neigh | 0.027961 | 0.027961 | 0.027961 | 0.0 | 0.56 Comm | 0.037413 | 0.037413 | 0.037413 | 0.0 | 0.75 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.02 Other | | 0.1072 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1475916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475916 -13.447797 -13.447797 -9.7058244 2.4053069 -1.8962705 -29.62651 -13.447797 0 1476000 -13.44832 -13.44832 -0.13738078 -0.17780839 -0.18360272 -0.050731237 -13.44832 0 1476100 -13.448324 -13.448324 0.0034879148 -0.020956961 0.023873001 0.0075477044 -13.448324 0 1476200 -13.448324 -13.448324 -0.0054613167 -0.0037037352 -0.0059195302 -0.0067606846 -13.448324 0 1476300 -13.448324 -13.448324 -0.001087538 0.00055760579 -0.00063089383 -0.003189326 -13.448324 0 1476400 -13.448324 -13.448324 0.00037516342 0.0008639142 0.00073872653 -0.00047715045 -13.448324 0 1476500 -13.448324 -13.448324 -1.9257263e-05 -1.9427071e-05 4.9951049e-05 -8.8295766e-05 -13.448324 0 1476600 -13.448324 -13.448324 6.2032092e-06 -9.1774407e-05 0.00021284424 -0.0001024602 -13.448324 0 1476620 -13.448324 -13.448324 -2.6135439e-06 -6.7270502e-06 -8.7552553e-06 7.6416737e-06 -13.448324 0 Loop time of 4.51763 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4477973883 -13.4483239017 -13.4483239017 Force two-norm initial, final = 0.0985917 1.24318e-07 Force max component initial, final = 0.0962769 2.84416e-08 Final line search alpha, max atom move = 0.5 1.42208e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3548 | 4.3548 | 4.3548 | 0.0 | 96.39 Neigh | 0.030678 | 0.030678 | 0.030678 | 0.0 | 0.68 Comm | 0.034462 | 0.034462 | 0.034462 | 0.0 | 0.76 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.02 Other | | 0.09677 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 32 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 : 1476620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476620 -13.455032 -13.455032 -10.701455 2.6580909 -1.9385348 -32.823922 -13.455032 0 1476700 -13.455682 -13.455682 -0.30591172 -0.058019478 -0.6353676 -0.22434809 -13.455682 0 1476800 -13.455686 -13.455686 0.018522837 0.010207856 -0.097386581 0.14274723 -13.455686 0 1476900 -13.455687 -13.455687 0.031360008 -0.35447047 0.27542358 0.17312692 -13.455687 0 1477000 -13.455688 -13.455688 0.018849567 -0.01910685 0.007183233 0.068472319 -13.455688 0 1477100 -13.455688 -13.455688 -0.047509588 -0.04567973 -0.020740063 -0.076108971 -13.455688 0 1477200 -13.455688 -13.455688 0.0022308953 0.0036152227 0.0033006154 -0.00022315236 -13.455688 0 1477300 -13.455688 -13.455688 -0.00060888686 -0.0009074525 -0.0035297376 0.0026105295 -13.455688 0 1477400 -13.455688 -13.455688 0.0010510781 0.0014426182 0.0011350766 0.00057553946 -13.455688 0 1477500 -13.455688 -13.455688 -0.0002346401 -0.00028392426 -0.0002812866 -0.00013870943 -13.455688 0 1477600 -13.455688 -13.455688 1.8096313e-05 1.9015297e-05 2.3534461e-05 1.173918e-05 -13.455688 0 1477685 -13.455688 -13.455688 9.0156915e-08 6.386763e-08 1.0373004e-07 1.0287307e-07 -13.455688 0 Loop time of 6.90383 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4550323231 -13.4556883429 -13.4556883429 Force two-norm initial, final = 0.109181 7.47983e-10 Force max component initial, final = 0.106624 3.36822e-10 Final line search alpha, max atom move = 0.5 1.68411e-10 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6657 | 6.6657 | 6.6657 | 0.0 | 96.55 Neigh | 0.036061 | 0.036061 | 0.036061 | 0.0 | 0.52 Comm | 0.051943 | 0.051943 | 0.051943 | 0.0 | 0.75 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.02 Other | | 0.1488 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 1477685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477685 -13.462897 -13.462897 -11.505546 2.2241503 -2.2087801 -34.532007 -13.462897 0 1477700 -13.463508 -13.463508 -2.1068888 -11.530978 9.2861594 -4.0758477 -13.463508 0 1477800 -13.463632 -13.463632 -0.26683452 -0.85514611 -0.3233474 0.37798994 -13.463632 0 1477900 -13.463636 -13.463636 -0.29566336 -0.33761746 -0.58274644 0.033373814 -13.463636 0 1478000 -13.463639 -13.463639 0.053448064 0.098217935 -0.24297304 0.3050993 -13.463639 0 1478100 -13.463641 -13.463641 -0.008718214 0.01022593 0.0005235817 -0.036904154 -13.463641 0 1478200 -13.463641 -13.463641 -0.0010813688 0.006730943 -0.0020695742 -0.0079054752 -13.463641 0 1478300 -13.463641 -13.463641 2.3231901e-05 3.6804193e-05 5.4013584e-05 -2.1122073e-05 -13.463641 0 1478399 -13.463641 -13.463641 -3.1896872e-07 -2.543754e-07 -1.1110365e-07 -5.9142711e-07 -13.463641 0 Loop time of 4.60729 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4628973305 -13.4636414713 -13.4636414713 Force two-norm initial, final = 0.114767 1.8129e-08 Force max component initial, final = 0.112123 3.40686e-09 Final line search alpha, max atom move = 0.5 1.70343e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4474 | 4.4474 | 4.4474 | 0.0 | 96.53 Neigh | 0.025439 | 0.025439 | 0.025439 | 0.0 | 0.55 Comm | 0.035002 | 0.035002 | 0.035002 | 0.0 | 0.76 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.02 Other | | 0.09854 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 30 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 : 1478399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478399 -13.470897 -13.470897 -11.333801 1.7987716 -2.0108549 -33.78932 -13.470897 0 1478400 -13.470925 -13.470925 4.6706429 8.1678112 6.4939683 -0.64985077 -13.470925 0 1478500 -13.471618 -13.471618 -0.017773394 0.082512005 -0.17461951 0.038787321 -13.471618 0 1478600 -13.471622 -13.471622 0.16413455 0.019557083 0.28186269 0.19098387 -13.471622 0 1478700 -13.471622 -13.471622 -0.0042936063 0.059199141 -0.078726301 0.0066463413 -13.471622 0 1478800 -13.471622 -13.471622 0.0012205819 0.0059111223 -0.0013222298 -0.00092714681 -13.471622 0 1478900 -13.471622 -13.471622 -0.0022158628 -0.0013943958 -0.0033480691 -0.0019051234 -13.471622 0 1479000 -13.471622 -13.471622 -0.00023550199 -0.00057225501 5.3669963e-06 -0.00013961796 -13.471622 0 1479100 -13.471622 -13.471622 -1.4451294e-05 7.244833e-06 -4.3710257e-05 -6.8884583e-06 -13.471622 0 1479110 -13.471622 -13.471622 8.7352672e-08 2.7768405e-06 -1.4905793e-05 1.239101e-05 -13.471622 0 Loop time of 4.58115 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.470896503 -13.4716224806 -13.4716224806 Force two-norm initial, final = 0.112221 1.09452e-07 Force max component initial, final = 0.10966 4.83572e-08 Final line search alpha, max atom move = 0.5 2.41786e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4238 | 4.4238 | 4.4238 | 0.0 | 96.57 Neigh | 0.023338 | 0.023338 | 0.023338 | 0.0 | 0.51 Comm | 0.034603 | 0.034603 | 0.034603 | 0.0 | 0.76 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.02 Other | | 0.09842 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 1479110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479110 -13.478165 -13.478165 -10.216684 0.96475531 -1.6536142 -29.961192 -13.478165 0 1479200 -13.478731 -13.478731 -0.022470453 -0.11441042 0.37680336 -0.32980429 -13.478731 0 1479300 -13.478736 -13.478736 0.031124033 -0.0029065253 0.062113967 0.034164658 -13.478736 0 1479400 -13.478736 -13.478736 0.0033150887 0.027810136 0.0043656662 -0.022230536 -13.478736 0 1479500 -13.478736 -13.478736 -5.5688634e-05 9.3845803e-06 0.00017595197 -0.00035240245 -13.478736 0 1479600 -13.478736 -13.478736 7.1670767e-05 0.00033076009 0.00011088651 -0.0002266343 -13.478736 0 1479700 -13.478736 -13.478736 -1.5785939e-07 2.6100836e-07 -2.3334e-07 -5.0124651e-07 -13.478736 0 1479800 -13.478736 -13.478736 -3.2070152e-09 1.1293294e-08 -1.7242146e-08 -3.6721928e-09 -13.478736 0 1479816 -13.478736 -13.478736 -2.0172979e-11 6.6356172e-11 -2.0723285e-10 8.035774e-11 -13.478736 0 Loop time of 4.60368 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4781652902 -13.478735615 -13.478735615 Force two-norm initial, final = 0.0993878 2.53974e-11 Force max component initial, final = 0.0971934 5.06274e-12 Final line search alpha, max atom move = 0.5 2.53137e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4423 | 4.4423 | 4.4423 | 0.0 | 96.49 Neigh | 0.027862 | 0.027862 | 0.027862 | 0.0 | 0.61 Comm | 0.0343 | 0.0343 | 0.0343 | 0.0 | 0.75 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.02 Other | | 0.0983 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 1479816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479816 -13.483524 -13.483524 -7.30999 0.12447625 -0.69285565 -21.361591 -13.483524 0 1479900 -13.483813 -13.483813 0.21627417 0.43302352 0.39111201 -0.17531301 -13.483813 0 1480000 -13.483814 -13.483814 -0.23381405 -0.09070776 -0.2219056 -0.38882881 -13.483814 0 1480100 -13.483814 -13.483814 0.033466596 -0.043280123 0.017920601 0.12575931 -13.483814 0 1480200 -13.483814 -13.483814 0.1096509 0.12927897 0.10969938 0.089974344 -13.483814 0 1480300 -13.483814 -13.483814 -0.00020435753 -0.00021713589 -0.00022664851 -0.00016928819 -13.483814 0 1480400 -13.483814 -13.483814 0.00013164917 9.6865141e-05 0.00012246802 0.00017561435 -13.483814 0 1480500 -13.483814 -13.483814 -6.3929288e-06 -6.5151734e-06 -4.7259709e-06 -7.937642e-06 -13.483814 0 1480522 -13.483814 -13.483814 -3.9068517e-10 -1.6481826e-07 1.7518474e-07 -1.1538535e-08 -13.483814 0 Loop time of 4.56395 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4835242564 -13.4838142522 -13.4838142522 Force two-norm initial, final = 0.0707839 2.75167e-09 Force max component initial, final = 0.0692701 5.81072e-10 Final line search alpha, max atom move = 0.5 2.90536e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.41 | 4.41 | 4.41 | 0.0 | 96.63 Neigh | 0.022208 | 0.022208 | 0.022208 | 0.0 | 0.49 Comm | 0.033729 | 0.033729 | 0.033729 | 0.0 | 0.74 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.02 Other | | 0.09707 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48357 ave 48357 max 48357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48357 Ave neighs/atom = 416.871 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480522 -13.485751 -13.485751 -2.9815427 -1.0139762 0.57058952 -8.5012415 -13.485751 0 1480600 -13.485795 -13.485795 -0.14584893 -0.24330885 -0.16522146 -0.029016472 -13.485795 0 1480700 -13.485795 -13.485795 -0.022733906 -0.039715135 -0.056569534 0.028082951 -13.485795 0 1480800 -13.485795 -13.485795 -0.0063240477 -0.0084034619 -0.0017698995 -0.0087987818 -13.485795 0 1480900 -13.485795 -13.485795 -0.00097499545 -0.0060893611 0.0039810805 -0.00081670578 -13.485795 0 1481000 -13.485795 -13.485795 -0.0021752518 -0.0041709823 -0.0012376163 -0.0011171568 -13.485795 0 1481100 -13.485795 -13.485795 -0.0016634283 -0.003570927 -1.2466652e-05 -0.0014068912 -13.485795 0 1481200 -13.485795 -13.485795 -3.1387316e-07 -1.0902965e-05 -3.449955e-06 1.34113e-05 -13.485795 0 1481227 -13.485795 -13.485795 -2.5062248e-07 -1.1601412e-06 1.3711183e-06 -9.6284456e-07 -13.485795 0 Loop time of 4.50575 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4857511742 -13.4857954756 -13.4857954756 Force two-norm initial, final = 0.0284082 8.60453e-09 Force max component initial, final = 0.0275601 4.44452e-09 Final line search alpha, max atom move = 0.5 2.22226e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3719 | 4.3719 | 4.3719 | 0.0 | 97.03 Neigh | 0.0048819 | 0.0048819 | 0.0048819 | 0.0 | 0.11 Comm | 0.032224 | 0.032224 | 0.032224 | 0.0 | 0.72 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.02 Other | | 0.09586 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1481227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481227 -13.48424 -13.48424 2.3637688 -2.032071 2.2048492 6.9185281 -13.48424 0 1481300 -13.484267 -13.484267 -0.050821531 -0.26396245 0.054652511 0.056845348 -13.484267 0 1481400 -13.484268 -13.484268 0.086054493 0.008429778 0.28986181 -0.040128106 -13.484268 0 1481500 -13.484268 -13.484268 -0.074185839 -0.10698031 -0.036883002 -0.078694208 -13.484268 0 1481600 -13.484268 -13.484268 -0.0022123336 -0.00092267411 -0.014895477 0.0091811502 -13.484268 0 1481700 -13.484268 -13.484268 0.0067493217 0.0076877212 0.0054120877 0.007148156 -13.484268 0 1481784 -13.484268 -13.484268 0.0011483309 -0.00019952241 0.00097158468 0.0026729305 -13.484268 0 Loop time of 3.56913 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 = -13.4842397309 -13.4842681557 -13.4842681557 Force two-norm initial, final = 0.0248871 9.33212e-06 Force max component initial, final = 0.0224268 8.66427e-06 Final line search alpha, max atom move = 1 8.66427e-06 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4608 | 3.4608 | 3.4608 | 0.0 | 96.96 Neigh | 0.00512 | 0.00512 | 0.00512 | 0.0 | 0.14 Comm | 0.025924 | 0.025924 | 0.025924 | 0.0 | 0.73 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.00 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.02 Other | | 0.07662 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 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 : 1481784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481784 -13.479516 -13.479516 7.245565 -2.8869053 3.3663176 21.257283 -13.479516 0 1481800 -13.479717 -13.479717 0.73026629 5.4986729 -4.5160512 1.2081772 -13.479717 0 1481900 -13.479764 -13.479764 0.42834025 0.51634846 0.34505571 0.42361657 -13.479764 0 1482000 -13.479764 -13.479764 -0.011321981 -0.014076244 0.032064981 -0.05195468 -13.479764 0 1482100 -13.479764 -13.479764 -0.006787322 -0.0071719967 -0.013361114 0.00017114434 -13.479764 0 1482200 -13.479764 -13.479764 0.0052075748 0.0049956628 0.011952124 -0.0013250626 -13.479764 0 1482300 -13.479764 -13.479764 0.0024339742 -0.0060028257 0.00075475851 0.01254999 -13.479764 0 1482400 -13.479764 -13.479764 0.00030970551 2.4093509e-06 -0.0017254632 0.0026521704 -13.479764 0 1482500 -13.479764 -13.479764 0.00013452808 -0.00087049345 7.345185e-05 0.0012006258 -13.479764 0 1482600 -13.479764 -13.479764 -0.0013075595 -0.001457789 -0.001346795 -0.0011180945 -13.479764 0 1482700 -13.479764 -13.479764 0.00018114366 0.001399547 0.00036430189 -0.001220418 -13.479764 0 1482800 -13.479764 -13.479764 0.00031734146 9.8929054e-05 0.00034218296 0.00051091237 -13.479764 0 1482846 -13.479764 -13.479764 2.6636644e-08 -6.2592285e-08 -2.2978499e-06 2.4403521e-06 -13.479764 0 Loop time of 6.93563 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4795157863 -13.4797643138 -13.4797643138 Force two-norm initial, final = 0.0718304 4.17463e-08 Force max component initial, final = 0.0689122 8.26286e-09 Final line search alpha, max atom move = 0.5 4.13143e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7142 | 6.7142 | 6.7142 | 0.0 | 96.81 Neigh | 0.020152 | 0.020152 | 0.020152 | 0.0 | 0.29 Comm | 0.05095 | 0.05095 | 0.05095 | 0.0 | 0.73 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.02 Other | | 0.1489 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1482846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482846 -13.472884 -13.472884 10.294943 -3.90922 4.0183939 30.775654 -13.472884 0 1482900 -13.473374 -13.473374 -0.12838157 -0.12772172 -0.037499188 -0.21992381 -13.473374 0 1483000 -13.473388 -13.473388 -0.40930127 -0.36940336 -0.18704195 -0.67145851 -13.473388 0 1483100 -13.473389 -13.473389 0.018684182 0.037886341 0.003958195 0.014208011 -13.473389 0 1483200 -13.473389 -13.473389 -0.0086889596 -0.0099704587 -0.0050285149 -0.011067905 -13.473389 0 1483300 -13.473389 -13.473389 -0.0048853451 -0.019433268 0.0016852563 0.0030919762 -13.473389 0 1483400 -13.473389 -13.473389 -5.1816693e-05 -2.4273642e-05 -0.00012651874 -4.657698e-06 -13.473389 0 1483500 -13.473389 -13.473389 7.2550918e-07 2.8935685e-06 -8.7665137e-07 1.5961046e-07 -13.473389 0 1483552 -13.473389 -13.473389 1.3967539e-10 -3.1344428e-08 2.3723968e-08 8.0394854e-09 -13.473389 0 Loop time of 4.66059 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4728839763 -13.4733888843 -13.4733888843 Force two-norm initial, final = 0.103533 4.27333e-09 Force max component initial, final = 0.0997921 8.17816e-10 Final line search alpha, max atom move = 0.5 4.08908e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4898 | 4.4898 | 4.4898 | 0.0 | 96.33 Neigh | 0.033626 | 0.033626 | 0.033626 | 0.0 | 0.72 Comm | 0.03561 | 0.03561 | 0.03561 | 0.0 | 0.76 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.02 Other | | 0.1007 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1483552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483552 -13.465616 -13.465616 11.910527 -3.9843226 4.2806137 35.435289 -13.465616 0 1483600 -13.466235 -13.466235 0.32169083 -0.09813544 0.47427796 0.58892997 -13.466235 0 1483700 -13.466259 -13.466259 0.055963019 0.12832036 0.31280853 -0.27323983 -13.466259 0 1483800 -13.466261 -13.466261 -0.21589035 -0.31155518 -0.20631875 -0.12979714 -13.466261 0 1483900 -13.466262 -13.466262 -0.0058927226 0.10086914 0.10800761 -0.22655492 -13.466262 0 1484000 -13.466263 -13.466263 0.047195678 0.043795754 0.037491579 0.0602997 -13.466263 0 1484100 -13.466263 -13.466263 0.00016868682 -0.0066265857 -0.005033877 0.012166523 -13.466263 0 1484200 -13.466263 -13.466263 6.4877191e-05 -7.8720795e-06 -4.0550117e-05 0.00024305377 -13.466263 0 1484265 -13.466263 -13.466263 9.9126098e-08 2.3998912e-05 2.156098e-05 -4.5262513e-05 -13.466263 0 Loop time of 4.68059 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4656161036 -13.4662630882 -13.4662630882 Force two-norm initial, final = 0.118859 3.14534e-07 Force max component initial, final = 0.114939 1.46806e-07 Final line search alpha, max atom move = 0.5 7.34029e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4995 | 4.4995 | 4.4995 | 0.0 | 96.13 Neigh | 0.044209 | 0.044209 | 0.044209 | 0.0 | 0.94 Comm | 0.036158 | 0.036158 | 0.036158 | 0.0 | 0.77 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.02 Other | | 0.09976 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1484265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484265 -13.470706 -13.470706 -7.0006543 -1.4277751 0.86703266 -20.44122 -13.470706 0 1484300 -13.470943 -13.470943 -0.025228278 -0.15733144 -0.030341239 0.11198784 -13.470943 0 1484400 -13.470959 -13.470959 -0.048306829 -0.11098833 0.057841241 -0.091773396 -13.470959 0 1484500 -13.47096 -13.47096 0.012253539 0.16022669 0.044513024 -0.16797909 -13.47096 0 1484600 -13.47096 -13.47096 0.0098131702 0.0068634367 0.01056257 0.012013504 -13.47096 0 1484700 -13.47096 -13.47096 0.00050749048 0.00062530129 0.0011641346 -0.00026696443 -13.47096 0 1484785 -13.47096 -13.47096 -0.00047090562 -0.00068441463 -0.00023967901 -0.00048862323 -13.47096 0 Loop time of 3.29557 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4707058027 -13.4709596467 -13.4709596467 Force two-norm initial, final = 0.0679013 2.87543e-06 Force max component initial, final = 0.06633 2.22029e-06 Final line search alpha, max atom move = 1 2.22029e-06 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.182 | 3.182 | 3.182 | 0.0 | 96.55 Neigh | 0.017523 | 0.017523 | 0.017523 | 0.0 | 0.53 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 0.75 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.02 Other | | 0.0705 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484785 -13.46356 -13.46356 11.582224 -4.4431143 4.8121577 34.377628 -13.46356 0 1484800 -13.464039 -13.464039 -1.2311393 -1.8129566 -2.7502532 0.86979187 -13.464039 0 1484900 -13.464153 -13.464153 -0.52172517 -0.49916093 -0.70342727 -0.36258732 -13.464153 0 1485000 -13.464155 -13.464155 -0.018193519 0.019001424 -0.02067434 -0.052907641 -13.464155 0 1485100 -13.464155 -13.464155 0.028634419 0.013384435 -0.075077341 0.14759616 -13.464155 0 1485200 -13.464155 -13.464155 0.0011074247 0.00027727882 0.0023974771 0.00064751815 -13.464155 0 1485300 -13.464155 -13.464155 4.7223169e-05 -1.4874961e-05 0.00013631149 2.023298e-05 -13.464155 0 1485400 -13.464155 -13.464155 3.0210105e-06 -5.2216548e-06 1.0233406e-05 4.0512801e-06 -13.464155 0 1485500 -13.464155 -13.464155 2.8474708e-07 2.7094234e-07 3.5460419e-07 2.2869472e-07 -13.464155 0 1485600 -13.464155 -13.464155 9.3610648e-09 9.3080752e-09 9.126442e-09 9.6486772e-09 -13.464155 0 1485660 -13.464155 -13.464155 4.3225022e-11 2.0634178e-10 -2.7960673e-10 2.0294002e-10 -13.464155 0 Loop time of 5.70101 on 1 procs for 875 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4635602427 -13.464155203 -13.464155203 Force two-norm initial, final = 0.115743 2.22304e-12 Force max component initial, final = 0.111523 9.07344e-13 Final line search alpha, max atom move = 0.5 4.53672e-13 Iterations, force evaluations = 875 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5117 | 5.5117 | 5.5117 | 0.0 | 96.68 Neigh | 0.023148 | 0.023148 | 0.023148 | 0.0 | 0.41 Comm | 0.042276 | 0.042276 | 0.042276 | 0.0 | 0.74 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.02 Other | | 0.1227 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1485660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485660 -13.457281 -13.457281 10.620623 -4.3378382 4.2626307 31.937076 -13.457281 0 1485700 -13.457772 -13.457772 0.72891553 -1.9223602 3.3064345 0.80267228 -13.457772 0 1485800 -13.457796 -13.457796 -0.011364654 -0.29327284 0.30500406 -0.045825179 -13.457796 0 1485900 -13.457798 -13.457798 0.16127494 0.36473845 0.014756905 0.10432948 -13.457798 0 1486000 -13.4578 -13.4578 -0.015292996 -0.19694522 0.023741882 0.12732435 -13.4578 0 1486100 -13.457802 -13.457802 0.019101188 0.0042999831 0.024437761 0.02856582 -13.457802 0 1486200 -13.457802 -13.457802 0.0015239246 0.0017750433 0.0011175584 0.0016791722 -13.457802 0 1486300 -13.457802 -13.457802 -0.0023141569 -0.0028122416 -0.0033197298 -0.00081049937 -13.457802 0 1486400 -13.457802 -13.457802 0.00016211379 -0.00048028321 0.00012773258 0.00083889201 -13.457802 0 1486500 -13.457802 -13.457802 4.1302576e-05 0.00018044709 5.3636789e-05 -0.00011017615 -13.457802 0 1486600 -13.457802 -13.457802 -3.9589748e-07 -4.6343729e-07 -3.0091789e-07 -4.2333727e-07 -13.457802 0 1486700 -13.457802 -13.457802 3.4451329e-08 3.0836227e-08 -6.0141704e-08 1.3265946e-07 -13.457802 0 1486729 -13.457802 -13.457802 2.2452785e-09 2.1891153e-09 1.9828636e-09 2.5638568e-09 -13.457802 0 Loop time of 6.81942 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4572806432 -13.4578020309 -13.4578020309 Force two-norm initial, final = 0.107589 1.88282e-11 Force max component initial, final = 0.103645 8.32013e-12 Final line search alpha, max atom move = 1 8.32013e-12 Iterations, force evaluations = 1069 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6039 | 6.6039 | 6.6039 | 0.0 | 96.84 Neigh | 0.017524 | 0.017524 | 0.017524 | 0.0 | 0.26 Comm | 0.049992 | 0.049992 | 0.049992 | 0.0 | 0.73 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.02 Other | | 0.1466 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1486729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486729 -13.451846 -13.451846 9.5041583 -3.4526023 3.6327542 28.332323 -13.451846 0 1486800 -13.452244 -13.452244 0.049628398 0.011622091 0.066377413 0.070885691 -13.452244 0 1486900 -13.452253 -13.452253 0.036254243 0.093305955 0.016026177 -0.00056940349 -13.452253 0 1487000 -13.452253 -13.452253 -0.0064025478 -0.021262429 -0.015633028 0.017687813 -13.452253 0 1487100 -13.452253 -13.452253 -0.00025199829 0.0051164498 -0.0043868407 -0.001485604 -13.452253 0 1487200 -13.452253 -13.452253 -0.0070324873 -0.014711304 -0.0047708365 -0.001615322 -13.452253 0 1487298 -13.452253 -13.452253 -8.3114325e-06 2.4162757e-05 -0.00010495372 5.5856665e-05 -13.452253 0 Loop time of 3.59988 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4518464687 -13.4522528763 -13.4522528763 Force two-norm initial, final = 0.0952034 3.98346e-07 Force max component initial, final = 0.0919801 3.40829e-07 Final line search alpha, max atom move = 1 3.40829e-07 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4783 | 3.4783 | 3.4783 | 0.0 | 96.62 Neigh | 0.017211 | 0.017211 | 0.017211 | 0.0 | 0.48 Comm | 0.026785 | 0.026785 | 0.026785 | 0.0 | 0.74 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.02 Other | | 0.07686 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1487298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487298 -13.447404 -13.447404 7.6977016 -3.1172291 2.8323318 23.378002 -13.447404 0 1487300 -13.44742 -13.44742 -0.24042776 1.1395362 0.90815097 -2.7689705 -13.44742 0 1487400 -13.447682 -13.447682 -0.020869241 0.03248078 -0.04838498 -0.046703522 -13.447682 0 1487500 -13.447683 -13.447683 -0.10776871 -0.13101697 -0.12958576 -0.062703403 -13.447683 0 1487600 -13.447683 -13.447683 0.0012000156 9.7944213e-05 0.0013307519 0.0021713508 -13.447683 0 1487700 -13.447683 -13.447683 0.0017127745 0.0026943182 0.002616685 -0.0001726796 -13.447683 0 1487767 -13.447683 -13.447683 -0.00030070514 -0.00080301314 -0.00077689935 0.00067779707 -13.447683 0 Loop time of 3.00463 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 = -13.4474041097 -13.4476825511 -13.4476825511 Force two-norm initial, final = 0.0786019 4.27726e-06 Force max component initial, final = 0.0759213 2.60868e-06 Final line search alpha, max atom move = 1 2.60868e-06 Iterations, force evaluations = 469 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8868 | 2.8868 | 2.8868 | 0.0 | 96.08 Neigh | 0.031184 | 0.031184 | 0.031184 | 0.0 | 1.04 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 0.77 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.02 Other | | 0.06301 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1487767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487767 -13.444003 -13.444003 6.1684587 -2.2583821 2.2722258 18.491532 -13.444003 0 1487800 -13.444156 -13.444156 0.28931892 0.28837019 0.38810504 0.19148153 -13.444156 0 1487900 -13.444172 -13.444172 0.13441452 0.28946537 -0.017866729 0.13164492 -13.444172 0 1488000 -13.444173 -13.444173 0.025585269 -0.022714906 0.06158556 0.037885152 -13.444173 0 1488100 -13.444173 -13.444173 0.0058126099 0.015697859 -0.0005704633 0.0023104346 -13.444173 0 1488200 -13.444173 -13.444173 -0.0022573432 -0.00040840483 -0.0021433375 -0.0042202874 -13.444173 0 1488300 -13.444173 -13.444173 -5.7755903e-05 -4.4141987e-05 -6.285564e-05 -6.6270083e-05 -13.444173 0 1488400 -13.444173 -13.444173 -1.5126461e-06 -2.3085343e-06 -4.0422556e-06 1.8128517e-06 -13.444173 0 1488500 -13.444173 -13.444173 -4.6668656e-08 -3.7687793e-08 -5.8502246e-08 -4.3815928e-08 -13.444173 0 1488600 -13.444173 -13.444173 4.0903684e-08 7.5798118e-08 3.5208456e-08 1.1704479e-08 -13.444173 0 1488669 -13.444173 -13.444173 -4.3864503e-11 -1.2948073e-10 3.7389127e-11 -3.9501903e-11 -13.444173 0 Loop time of 5.87776 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4440033652 -13.4441725665 -13.4441725665 Force two-norm initial, final = 0.0620464 4.8983e-13 Force max component initial, final = 0.060069 4.20722e-13 Final line search alpha, max atom move = 1 4.20722e-13 Iterations, force evaluations = 902 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6931 | 5.6931 | 5.6931 | 0.0 | 96.86 Neigh | 0.013643 | 0.013643 | 0.013643 | 0.0 | 0.23 Comm | 0.043127 | 0.043127 | 0.043127 | 0.0 | 0.73 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.02 Other | | 0.1266 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1488669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488669 -13.441661 -13.441661 4.2135894 -1.3975305 1.5489545 12.489344 -13.441661 0 1488700 -13.441735 -13.441735 0.2476372 -0.43608597 0.62942676 0.5495708 -13.441735 0 1488800 -13.441741 -13.441741 0.020423032 0.12076249 -0.093812723 0.034319332 -13.441741 0 1488900 -13.441742 -13.441742 0.0060404008 -0.021314376 0.059681036 -0.020245457 -13.441742 0 1489000 -13.441742 -13.441742 0.012406777 0.024609423 -0.0133389 0.025949808 -13.441742 0 1489100 -13.441742 -13.441742 -0.00288613 0.010838049 -0.019602199 0.00010575967 -13.441742 0 1489200 -13.441742 -13.441742 0.00010350614 -0.00054503286 0.00086909619 -1.3544904e-05 -13.441742 0 1489300 -13.441742 -13.441742 8.5078693e-05 0.00012665189 2.4324892e-05 0.00010425929 -13.441742 0 1489375 -13.441742 -13.441742 3.951882e-09 8.0939891e-08 -7.9686583e-08 1.0602338e-08 -13.441742 0 Loop time of 4.57181 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4416608866 -13.4417416165 -13.4417416165 Force two-norm initial, final = 0.0418962 4.44434e-09 Force max component initial, final = 0.0405804 8.57399e-10 Final line search alpha, max atom move = 0.5 4.287e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4255 | 4.4255 | 4.4255 | 0.0 | 96.80 Neigh | 0.012767 | 0.012767 | 0.012767 | 0.0 | 0.28 Comm | 0.033779 | 0.033779 | 0.033779 | 0.0 | 0.74 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.02 Other | | 0.09882 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489375 -13.440375 -13.440375 2.1296565 -1.1360009 0.76262268 6.7623477 -13.440375 0 1489400 -13.440398 -13.440398 0.038302242 0.027015235 0.060201661 0.027689831 -13.440398 0 1489500 -13.4404 -13.4404 0.010664205 0.0058307038 0.021405773 0.0047561385 -13.4404 0 1489600 -13.4404 -13.4404 0.0029328261 0.00029559017 0.0039381514 0.0045647368 -13.4404 0 1489700 -13.4404 -13.4404 0.00011080622 0.00025331555 -0.00026764772 0.00034675082 -13.4404 0 1489714 -13.4404 -13.4404 7.6163387e-05 0.00025543615 -0.00033657693 0.00030963094 -13.4404 0 Loop time of 2.21705 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4403754538 -13.4403998372 -13.4403998372 Force two-norm initial, final = 0.0228328 1.70494e-06 Force max component initial, final = 0.0219757 1.09386e-06 Final line search alpha, max atom move = 1 1.09386e-06 Iterations, force evaluations = 339 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1429 | 2.1429 | 2.1429 | 0.0 | 96.66 Neigh | 0.009814 | 0.009814 | 0.009814 | 0.0 | 0.44 Comm | 0.016546 | 0.016546 | 0.016546 | 0.0 | 0.75 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.02 Other | | 0.04731 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489714 -13.440138 -13.440138 0.4714768 -0.082655363 0.15901706 1.3380687 -13.440138 0 1489800 -13.440139 -13.440139 0.012026631 0.020281871 0.0038393271 0.011958694 -13.440139 0 1489900 -13.440139 -13.440139 6.6140662e-05 -0.00057038839 0.0011898106 -0.00042100018 -13.440139 0 1490000 -13.440139 -13.440139 -0.00061822597 -0.00037452317 -0.0015373293 5.7174538e-05 -13.440139 0 1490075 -13.440139 -13.440139 -8.5954054e-06 -9.2722102e-06 -8.1992005e-06 -8.3148055e-06 -13.440139 0 Loop time of 2.30706 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4401381198 -13.4401390899 -13.4401390899 Force two-norm initial, final = 0.0044697 1.44792e-07 Force max component initial, final = 0.0043487 3.54816e-08 Final line search alpha, max atom move = 0.5 1.77408e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2395 | 2.2395 | 2.2395 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 0.73 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.02 Other | | 0.05036 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490075 -13.440952 -13.440952 -1.2846617 0.58901897 -0.46132317 -3.9816808 -13.440952 0 1490100 -13.44096 -13.44096 -0.046723919 -0.04284592 -0.0045828415 -0.092742995 -13.44096 0 1490200 -13.440961 -13.440961 -0.012354118 -0.013115762 -0.010274976 -0.013671617 -13.440961 0 1490300 -13.440961 -13.440961 0.00039206937 0.0039355386 0.0035738114 -0.0063331419 -13.440961 0 1490400 -13.440961 -13.440961 -0.0010282871 -0.0045720803 -0.0077874566 0.0092746755 -13.440961 0 1490500 -13.440961 -13.440961 -0.0001721581 -0.00011811523 -0.00032145115 -7.6907925e-05 -13.440961 0 1490600 -13.440961 -13.440961 -2.5685662e-06 -2.2240225e-06 -2.9384654e-06 -2.5432108e-06 -13.440961 0 1490700 -13.440961 -13.440961 -1.192939e-07 -1.5018411e-07 -1.3543269e-07 -7.2264911e-08 -13.440961 0 1490771 -13.440961 -13.440961 1.3105302e-09 5.6702078e-10 6.6894031e-10 2.6956294e-09 -13.440961 0 Loop time of 4.51556 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4409523934 -13.4409611318 -13.4409611318 Force two-norm initial, final = 0.0134087 1.39927e-11 Force max component initial, final = 0.0129406 8.76094e-12 Final line search alpha, max atom move = 0.5 4.38047e-12 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3834 | 4.3834 | 4.3834 | 0.0 | 97.07 Neigh | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 0.04 Comm | 0.032482 | 0.032482 | 0.032482 | 0.0 | 0.72 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.02 Other | | 0.09716 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 1490771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490771 -13.442825 -13.442825 -3.0978005 1.160587 -1.0910468 -9.3629417 -13.442825 0 1490800 -13.442869 -13.442869 1.0666595 1.0996397 1.2380736 0.86226503 -13.442869 0 1490900 -13.442872 -13.442872 0.018708289 0.024347322 0.014737114 0.017040432 -13.442872 0 1491000 -13.442872 -13.442872 0.0039419604 0.0057976678 0.0049287297 0.0010994838 -13.442872 0 1491100 -13.442872 -13.442872 0.0041408008 0.010858111 0.012409037 -0.010844745 -13.442872 0 1491200 -13.442872 -13.442872 -0.00039903601 -0.00053702305 -0.00051593703 -0.00014414794 -13.442872 0 1491300 -13.442872 -13.442872 -5.9367922e-05 1.0045779e-05 1.4217496e-05 -0.00020236704 -13.442872 0 1491365 -13.442872 -13.442872 -1.3891538e-06 -2.2281929e-06 -2.1473925e-06 2.0812385e-07 -13.442872 0 Loop time of 3.8144 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 = -13.4428247145 -13.442872428 -13.442872428 Force two-norm initial, final = 0.0314119 1.15536e-08 Force max component initial, final = 0.0304284 7.24036e-09 Final line search alpha, max atom move = 1 7.24036e-09 Iterations, force evaluations = 594 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6948 | 3.6948 | 3.6948 | 0.0 | 96.86 Neigh | 0.0092628 | 0.0092628 | 0.0092628 | 0.0 | 0.24 Comm | 0.027974 | 0.027974 | 0.027974 | 0.0 | 0.73 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.02 Other | | 0.08157 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1491365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491365 -13.445754 -13.445754 -4.6726743 1.8325334 -1.6579714 -14.192585 -13.445754 0 1491400 -13.445861 -13.445861 -0.15619534 -0.25939011 0.15067093 -0.35986685 -13.445861 0 1491500 -13.445865 -13.445865 -0.17776609 -0.17493463 -0.24498842 -0.11337521 -13.445865 0 1491600 -13.445867 -13.445867 -0.46149119 -0.45329798 -0.34734361 -0.58383199 -13.445867 0 1491700 -13.445868 -13.445868 -0.059579325 -0.049830651 -0.10194044 -0.026966886 -13.445868 0 1491800 -13.445868 -13.445868 0.00043780761 0.00055610859 -0.00022952073 0.00098683496 -13.445868 0 1491900 -13.445868 -13.445868 -0.001362036 -0.0020696038 -0.0015803254 -0.00043617869 -13.445868 0 1492000 -13.445868 -13.445868 -6.9521371e-05 -0.0001223973 0.00023880381 -0.00032497062 -13.445868 0 1492100 -13.445868 -13.445868 1.1462344e-05 8.1002447e-06 1.9372308e-05 6.9144804e-06 -13.445868 0 1492200 -13.445868 -13.445868 1.7103494e-05 1.6637867e-05 3.0933634e-05 3.7389807e-06 -13.445868 0 1492300 -13.445868 -13.445868 2.6134333e-09 6.3269753e-09 7.7459972e-10 7.3872499e-10 -13.445868 0 1492312 -13.445868 -13.445868 2.8551683e-10 1.6549613e-10 7.3421393e-10 -4.3159583e-11 -13.445868 0 Loop time of 6.01266 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4457535918 -13.4458678421 -13.4458678421 Force two-norm initial, final = 0.0476701 3.08465e-12 Force max component initial, final = 0.0461185 2.3854e-12 Final line search alpha, max atom move = 1 2.3854e-12 Iterations, force evaluations = 947 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8262 | 5.8262 | 5.8262 | 0.0 | 96.90 Neigh | 0.01271 | 0.01271 | 0.01271 | 0.0 | 0.21 Comm | 0.043697 | 0.043697 | 0.043697 | 0.0 | 0.73 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.02 Other | | 0.1288 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1492312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492312 -13.449726 -13.449726 -6.2996206 2.4419044 -2.1687225 -19.172044 -13.449726 0 1492400 -13.449929 -13.449929 -0.00077181328 -0.39429705 0.59535529 -0.20337368 -13.449929 0 1492500 -13.449932 -13.449932 -0.18049273 0.0057291895 -0.48730719 -0.059900203 -13.449932 0 1492600 -13.449933 -13.449933 0.17543609 0.30107947 0.17977298 0.045455806 -13.449933 0 1492700 -13.449934 -13.449934 0.10446913 -0.0036554172 0.12680318 0.19025962 -13.449934 0 1492800 -13.449934 -13.449934 -0.036260959 -0.070781305 0.011098043 -0.049099616 -13.449934 0 1492900 -13.449934 -13.449934 0.0039445188 0.041602851 -0.045442888 0.015673593 -13.449934 0 1493000 -13.449934 -13.449934 -0.0024674592 -0.021552357 0.021549567 -0.0073995874 -13.449934 0 1493100 -13.449934 -13.449934 0.0051465508 0.0044185868 0.0044985508 0.0065225149 -13.449934 0 1493200 -13.449934 -13.449934 6.2477788e-05 0.00013334682 0.0001305372 -7.6450661e-05 -13.449934 0 1493300 -13.449934 -13.449934 -1.7817031e-06 3.9202817e-07 2.5796932e-07 -5.9951067e-06 -13.449934 0 1493369 -13.449934 -13.449934 1.4669605e-09 -7.274613e-08 7.9740453e-08 -2.5934422e-09 -13.449934 0 Loop time of 6.77244 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4497259456 -13.4499341589 -13.4499341589 Force two-norm initial, final = 0.0643202 5.50852e-10 Force max component initial, final = 0.0622874 2.59007e-10 Final line search alpha, max atom move = 0.5 1.29503e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5631 | 6.5631 | 6.5631 | 0.0 | 96.91 Neigh | 0.014795 | 0.014795 | 0.014795 | 0.0 | 0.22 Comm | 0.049158 | 0.049158 | 0.049158 | 0.0 | 0.73 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.02 Other | | 0.1441 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 15 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 : 1493369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493369 -13.454713 -13.454713 -7.7271893 2.7961913 -2.8501137 -23.127646 -13.454713 0 1493400 -13.455004 -13.455004 0.18984592 1.4614444 -0.28883063 -0.60307602 -13.455004 0 1493500 -13.455025 -13.455025 -0.54804023 -0.15517926 -0.93978628 -0.54915515 -13.455025 0 1493600 -13.455028 -13.455028 -0.069874386 0.16900637 -0.2405843 -0.13804523 -13.455028 0 1493700 -13.455029 -13.455029 0.11677023 0.036809661 0.091364938 0.22213609 -13.455029 0 1493800 -13.455029 -13.455029 4.3140972e-05 0.0020825884 -0.0029474059 0.00099424041 -13.455029 0 1493900 -13.455029 -13.455029 -0.00030736744 -0.00078313248 0.00015021575 -0.0002891856 -13.455029 0 1494000 -13.455029 -13.455029 -2.5765558e-05 3.4950813e-06 -3.7586701e-05 -4.3205054e-05 -13.455029 0 1494057 -13.455029 -13.455029 1.0856538e-05 3.514009e-06 3.5029241e-06 2.555268e-05 -13.455029 0 Loop time of 4.51558 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4547134848 -13.4550294956 -13.4550294956 Force two-norm initial, final = 0.0776578 8.47393e-08 Force max component initial, final = 0.0751194 8.29976e-08 Final line search alpha, max atom move = 1 8.29976e-08 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3524 | 4.3524 | 4.3524 | 0.0 | 96.39 Neigh | 0.030363 | 0.030363 | 0.030363 | 0.0 | 0.67 Comm | 0.034374 | 0.034374 | 0.034374 | 0.0 | 0.76 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.02 Other | | 0.09757 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 32 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 : 1494057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494057 -13.460605 -13.460605 -8.8492121 3.3716512 -3.3796697 -26.539618 -13.460605 0 1494100 -13.461006 -13.461006 -3.4878133 -5.0194098 -0.20462611 -5.239404 -13.461006 0 1494200 -13.461031 -13.461031 0.0042554872 -0.0072548716 0.0019148266 0.018106507 -13.461031 0 1494300 -13.461031 -13.461031 0.017338235 0.0093777729 0.013567393 0.029069539 -13.461031 0 1494400 -13.461031 -13.461031 0.00044502187 -0.00016797862 -0.0010583688 0.0025614131 -13.461031 0 1494471 -13.461031 -13.461031 -1.501918e-05 -5.3651819e-05 4.10462e-06 4.4896596e-06 -13.461031 0 Loop time of 2.65627 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4606047225 -13.4610309521 -13.4610309521 Force two-norm initial, final = 0.0892261 2.69831e-07 Force max component initial, final = 0.0861749 1.74134e-07 Final line search alpha, max atom move = 0.5 8.70669e-08 Iterations, force evaluations = 414 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5532 | 2.5532 | 2.5532 | 0.0 | 96.12 Neigh | 0.024799 | 0.024799 | 0.024799 | 0.0 | 0.93 Comm | 0.02079 | 0.02079 | 0.02079 | 0.0 | 0.78 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.00 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.02 Other | | 0.05699 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1494471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494471 -13.467167 -13.467167 -9.6390915 3.7045707 -3.8608633 -28.760982 -13.467167 0 1494500 -13.467633 -13.467633 -0.59572695 -1.0770453 -1.7862138 1.0760782 -13.467633 0 1494600 -13.467678 -13.467678 -0.21450441 -0.39111206 -0.15510297 -0.097298199 -13.467678 0 1494700 -13.467678 -13.467678 0.081104306 0.094453398 0.043599765 0.10525975 -13.467678 0 1494800 -13.467678 -13.467678 -0.023764093 -0.014052859 -0.012696727 -0.044542693 -13.467678 0 1494900 -13.467678 -13.467678 -0.016896924 -0.0027334415 -0.017496934 -0.030460395 -13.467678 0 1495000 -13.467678 -13.467678 0.0095061193 0.0020086527 0.019426881 0.0070828242 -13.467678 0 1495100 -13.467678 -13.467678 -0.010159311 -0.015100227 -0.013311373 -0.002066332 -13.467678 0 1495200 -13.467678 -13.467678 -0.001118748 -0.0005159201 -0.0016349411 -0.001205383 -13.467678 0 1495300 -13.467678 -13.467678 4.3929065e-05 -3.6371555e-05 0.00017674355 -8.5848008e-06 -13.467678 0 1495400 -13.467678 -13.467678 0.00012490969 0.00013397316 -0.00024804654 0.00048880244 -13.467678 0 1495500 -13.467678 -13.467678 -3.7062027e-06 -4.2148959e-06 -2.6067008e-06 -4.2970114e-06 -13.467678 0 1495600 -13.467678 -13.467678 -1.9251317e-07 5.0219806e-07 7.1046421e-07 -1.7902018e-06 -13.467678 0 1495700 -13.467678 -13.467678 -2.8338858e-07 -5.256678e-07 -6.1346494e-07 2.8896699e-07 -13.467678 0 1495800 -13.467678 -13.467678 1.0073364e-07 1.0910638e-07 1.2149454e-07 7.1600011e-08 -13.467678 0 1495890 -13.467678 -13.467678 5.64762e-10 5.2482124e-10 1.0056616e-09 1.6380318e-10 -13.467678 0 Loop time of 9.14382 on 1 procs for 1419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4671668459 -13.4676780493 -13.4676780493 Force two-norm initial, final = 0.0967979 5.43758e-12 Force max component initial, final = 0.093355 3.26325e-12 Final line search alpha, max atom move = 0.5 1.63162e-12 Iterations, force evaluations = 1419 2834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8548 | 8.8548 | 8.8548 | 0.0 | 96.84 Neigh | 0.022834 | 0.022834 | 0.022834 | 0.0 | 0.25 Comm | 0.067033 | 0.067033 | 0.067033 | 0.0 | 0.73 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 0.02 Other | | 0.1973 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495890 -13.473966 -13.473966 -9.9047824 3.8372545 -4.2061141 -29.345488 -13.473966 0 1495900 -13.474357 -13.474357 -5.9051574 2.9293768 7.36208 -28.006929 -13.474357 0 1496000 -13.474484 -13.474484 0.43468198 0.51850044 0.58686125 0.19868424 -13.474484 0 1496100 -13.47449 -13.47449 0.26430602 0.27761502 0.40918274 0.10612031 -13.47449 0 1496200 -13.474493 -13.474493 -0.17395889 -0.51256319 0.00017813216 -0.0094916195 -13.474493 0 1496300 -13.474499 -13.474499 0.0039829559 -0.037477523 -0.038742098 0.08816849 -13.474499 0 1496400 -13.474499 -13.474499 -0.022997153 -0.029524018 -0.030186946 -0.0092804952 -13.474499 0 1496500 -13.474499 -13.474499 -0.00010348659 -0.0014154511 0.0015653737 -0.00046038241 -13.474499 0 1496600 -13.474499 -13.474499 -0.008414193 0.0020659022 -0.017333559 -0.0099749221 -13.474499 0 1496700 -13.474499 -13.474499 0.00047434337 -4.0057538e-05 -0.001024311 0.0024873987 -13.474499 0 1496800 -13.474499 -13.474499 -3.0357976e-05 -0.00080270344 0.00024518262 0.0004664469 -13.474499 0 1496900 -13.474499 -13.474499 7.6811453e-05 -0.00042419136 0.0004978921 0.00015673362 -13.474499 0 1496964 -13.474499 -13.474499 -2.6988905e-06 -1.4200547e-05 2.2160772e-07 5.8822682e-06 -13.474499 0 Loop time of 6.97205 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4739657437 -13.4744992349 -13.4744992349 Force two-norm initial, final = 0.0988657 9.12105e-08 Force max component initial, final = 0.0952165 4.60523e-08 Final line search alpha, max atom move = 0.5 2.30262e-08 Iterations, force evaluations = 1074 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7491 | 6.7491 | 6.7491 | 0.0 | 96.80 Neigh | 0.019772 | 0.019772 | 0.019772 | 0.0 | 0.28 Comm | 0.051277 | 0.051277 | 0.051277 | 0.0 | 0.74 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.02 Other | | 0.1505 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496964 -13.480275 -13.480275 -8.8548573 3.93596 -4.2968318 -26.2037 -13.480275 0 1497000 -13.48068 -13.48068 -3.1058864 -2.4626727 -5.8282973 -1.0266891 -13.48068 0 1497100 -13.48071 -13.48071 0.092993328 0.097699286 -0.32788127 0.50916197 -13.48071 0 1497200 -13.48071 -13.48071 0.055150546 0.020241496 0.1220783 0.02313184 -13.48071 0 1497300 -13.48071 -13.48071 -0.018973943 0.011453195 -0.022712432 -0.045662593 -13.48071 0 1497400 -13.48071 -13.48071 -0.00043371356 -0.00053888391 -0.00070090116 -6.1355609e-05 -13.48071 0 1497500 -13.48071 -13.48071 -0.00046600039 0.00070090449 0.00087282863 -0.0029717343 -13.48071 0 1497574 -13.48071 -13.48071 6.1231446e-05 9.0226196e-05 0.00011013469 -1.6666551e-05 -13.48071 0 Loop time of 3.90841 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 = -13.4802745182 -13.4807103544 -13.4807103544 Force two-norm initial, final = 0.0888042 5.17224e-07 Force max component initial, final = 0.0849903 3.57133e-07 Final line search alpha, max atom move = 1 3.57133e-07 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7586 | 3.7586 | 3.7586 | 0.0 | 96.17 Neigh | 0.034958 | 0.034958 | 0.034958 | 0.0 | 0.89 Comm | 0.030413 | 0.030413 | 0.030413 | 0.0 | 0.78 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.02 Other | | 0.08366 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 1497574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497574 -13.48498 -13.48498 -6.3602645 3.8783946 -3.94255 -19.016638 -13.48498 0 1497600 -13.485187 -13.485187 -0.93391008 -2.020989 2.4483321 -3.2290733 -13.485187 0 1497700 -13.485212 -13.485212 -0.31700579 -0.74600353 0.16278097 -0.36779481 -13.485212 0 1497800 -13.485212 -13.485212 0.0080363971 0.087703362 -0.036359939 -0.027234231 -13.485212 0 1497900 -13.485212 -13.485212 0.0043015417 0.0060958734 -0.01328724 0.020095992 -13.485212 0 1498000 -13.485212 -13.485212 -0.011945505 -0.013598647 0.00068890108 -0.022926769 -13.485212 0 1498100 -13.485212 -13.485212 0.006160912 0.0027391848 -0.0051155487 0.0208591 -13.485212 0 1498200 -13.485212 -13.485212 -0.0019613046 -0.0003789549 -0.0015865224 -0.0039184366 -13.485212 0 1498280 -13.485212 -13.485212 1.9022536e-09 -5.9308439e-07 3.6846454e-07 2.3032661e-07 -13.485212 0 Loop time of 4.65348 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4849804353 -13.4852120459 -13.4852120459 Force two-norm initial, final = 0.0654978 1.60874e-07 Force max component initial, final = 0.0616594 3.46092e-08 Final line search alpha, max atom move = 0.5 1.73046e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4937 | 4.4937 | 4.4937 | 0.0 | 96.57 Neigh | 0.023987 | 0.023987 | 0.023987 | 0.0 | 0.52 Comm | 0.034877 | 0.034877 | 0.034877 | 0.0 | 0.75 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.02 Other | | 0.1 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 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 : 1498280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498280 -13.486842 -13.486842 -2.6202019 3.1665529 -3.2741821 -7.7529765 -13.486842 0 1498300 -13.486869 -13.486869 -0.96926332 -2.753101 -0.14966271 -0.0050262301 -13.486869 0 1498400 -13.486876 -13.486876 -0.11893647 -0.37133554 0.11178438 -0.097258256 -13.486876 0 1498500 -13.486877 -13.486877 0.055218415 0.13333915 0.18759775 -0.15528165 -13.486877 0 1498600 -13.486877 -13.486877 -0.03004004 -0.072629078 -0.026325363 0.0088343212 -13.486877 0 1498700 -13.486877 -13.486877 -0.0093745876 -0.012523075 0.021940475 -0.037541162 -13.486877 0 1498800 -13.486877 -13.486877 0.00048734314 0.0040357409 -0.0035179702 0.00094425874 -13.486877 0 1498900 -13.486877 -13.486877 0.0061213943 0.0035108599 0.0025363235 0.012316999 -13.486877 0 1498984 -13.486877 -13.486877 -4.3416549e-06 3.0350814e-05 -3.9282458e-05 -4.0933199e-06 -13.486877 0 Loop time of 4.66391 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.486842086 -13.4868774951 -13.4868774951 Force two-norm initial, final = 0.0295786 2.55457e-07 Force max component initial, final = 0.0251325 1.27339e-07 Final line search alpha, max atom move = 0.5 6.36696e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5169 | 4.5169 | 4.5169 | 0.0 | 96.85 Neigh | 0.013855 | 0.013855 | 0.013855 | 0.0 | 0.30 Comm | 0.033535 | 0.033535 | 0.033535 | 0.0 | 0.72 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.02 Other | | 0.09873 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 13 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498984 -13.485009 -13.485009 2.8422635 2.4179408 -1.8846402 7.99349 -13.485009 0 1499000 -13.48504 -13.48504 -0.225135 -0.26794943 -0.23362913 -0.17382643 -13.48504 0 1499100 -13.485046 -13.485046 0.060073178 0.10451814 -0.012182619 0.087884017 -13.485046 0 1499200 -13.485046 -13.485046 0.016371386 0.064960338 -0.018726086 0.0028799075 -13.485046 0 1499300 -13.485046 -13.485046 -0.0082719889 0.002895959 -0.0037927894 -0.023919136 -13.485046 0 1499400 -13.485046 -13.485046 0.00024515565 0.00032990122 -0.00014384617 0.00054941191 -13.485046 0 1499500 -13.485046 -13.485046 4.6233494e-06 1.0303968e-05 1.4077872e-05 -1.0511792e-05 -13.485046 0 1499600 -13.485046 -13.485046 1.1305179e-09 5.7355457e-09 -1.5778237e-08 1.3434245e-08 -13.485046 0 1499700 -13.485046 -13.485046 -7.8993324e-11 -3.972845e-11 -3.4226717e-10 1.4501565e-10 -13.485046 0 1499737 -13.485046 -13.485046 -3.5307292e-11 4.3645085e-12 -3.2530915e-11 -7.7755471e-11 -13.485046 0 Loop time of 4.92098 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 = -13.4850088845 -13.4850461751 -13.4850461751 Force two-norm initial, final = 0.0282757 4.11022e-13 Force max component initial, final = 0.0259099 2.5203e-13 Final line search alpha, max atom move = 1 2.5203e-13 Iterations, force evaluations = 753 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7709 | 4.7709 | 4.7709 | 0.0 | 96.95 Neigh | 0.0088511 | 0.0088511 | 0.0088511 | 0.0 | 0.18 Comm | 0.035372 | 0.035372 | 0.035372 | 0.0 | 0.72 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.02 Other | | 0.1048 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 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 : 1499737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499737 -13.479681 -13.479681 8.3711267 1.5424042 -0.34468724 23.915663 -13.479681 0 1499800 -13.479981 -13.479981 -0.23919091 -0.34282534 -0.22203311 -0.15271428 -13.479981 0 1499900 -13.479985 -13.479985 -0.16701986 -0.14879459 -0.19138736 -0.16087762 -13.479985 0 1500000 -13.479986 -13.479986 -0.14623843 0.028105854 -0.16107131 -0.30574984 -13.479986 0 1500100 -13.479988 -13.479988 0.029482647 0.047762345 -0.0047030912 0.045388687 -13.479988 0 1500200 -13.479989 -13.479989 -0.11704399 -0.29017902 -0.15835648 0.097403526 -13.479989 0 1500300 -13.479989 -13.479989 0.0032289535 0.053450043 -0.055399816 0.011636634 -13.479989 0 1500400 -13.479989 -13.479989 0.00077951238 -0.014541519 0.0097041083 0.0071759476 -13.479989 0 1500500 -13.479989 -13.479989 4.144212e-05 -0.00016238107 -0.00012895774 0.00041566517 -13.479989 0 1500600 -13.479989 -13.479989 0.00017935554 0.00041454969 0.00061870241 -0.00049518547 -13.479989 0 1500682 -13.479989 -13.479989 -1.3612362e-05 -4.1879024e-06 -6.0840632e-06 -3.0565122e-05 -13.479989 0 Loop time of 6.11905 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4796811129 -13.4799892802 -13.4799892802 Force two-norm initial, final = 0.0793198 1.0411e-07 Force max component initial, final = 0.0775268 9.90762e-08 Final line search alpha, max atom move = 1 9.90762e-08 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9202 | 5.9202 | 5.9202 | 0.0 | 96.75 Neigh | 0.023488 | 0.023488 | 0.023488 | 0.0 | 0.38 Comm | 0.044522 | 0.044522 | 0.044522 | 0.0 | 0.73 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.02 Other | | 0.1295 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 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 : 1500682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500682 -13.472048 -13.472048 12.105143 -0.0042211648 0.89032818 35.429322 -13.472048 0 1500700 -13.47263 -13.47263 1.1871242 0.96432987 0.26040825 2.3366346 -13.47263 0 1500800 -13.472704 -13.472704 0.29094974 -0.36417958 0.56227643 0.67475238 -13.472704 0 1500900 -13.472707 -13.472707 0.0066737536 0.0019518236 0.01469254 0.0033768967 -13.472707 0 1501000 -13.472707 -13.472707 0.0037454293 0.005412281 0.001845166 0.0039788409 -13.472707 0 1501090 -13.472707 -13.472707 0.0009951755 0.0011581755 0.00097140093 0.00085595004 -13.472707 0 Loop time of 2.61688 on 1 procs for 408 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4720481456 -13.4727068001 -13.4727068001 Force two-norm initial, final = 0.117362 5.75277e-06 Force max component initial, final = 0.114881 3.75731e-06 Final line search alpha, max atom move = 1 3.75731e-06 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5192 | 2.5192 | 2.5192 | 0.0 | 96.27 Neigh | 0.021321 | 0.021321 | 0.021321 | 0.0 | 0.81 Comm | 0.020019 | 0.020019 | 0.020019 | 0.0 | 0.77 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.02 Other | | 0.05583 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 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 : 1501090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501090 -13.463507 -13.463507 13.991106 -1.4895832 1.6753825 41.787518 -13.463507 0 1501100 -13.464197 -13.464197 -14.164604 -17.049138 -23.57014 -1.8745348 -13.464197 0 1501200 -13.464389 -13.464389 -0.16279942 -0.37105094 0.4807744 -0.59812172 -13.464389 0 1501300 -13.464393 -13.464393 0.11159068 0.073649046 0.16784436 0.093278625 -13.464393 0 1501400 -13.464393 -13.464393 0.023499839 0.017710263 0.018360969 0.034428284 -13.464393 0 1501500 -13.464393 -13.464393 -0.012089604 -0.00055967062 -0.0075576923 -0.02815145 -13.464393 0 1501600 -13.464393 -13.464393 0.059244198 0.048209074 0.06968525 0.059838271 -13.464393 0 1501700 -13.464393 -13.464393 -0.0099330786 -0.0089131727 -0.011476392 -0.0094096709 -13.464393 0 1501800 -13.464393 -13.464393 0.013033802 0.019113863 0.0081944659 0.011793077 -13.464393 0 1501900 -13.464393 -13.464393 0.0017100083 -0.00051167286 0.004975361 0.00066633664 -13.464393 0 1502000 -13.464393 -13.464393 -3.0114989e-05 0.00026347758 7.0481079e-06 -0.00036087065 -13.464393 0 1502076 -13.464393 -13.464393 1.5489823e-05 -2.4013905e-05 3.4155781e-05 3.6327592e-05 -13.464393 0 Loop time of 6.40511 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4635074123 -13.464393346 -13.464393346 Force two-norm initial, final = 0.138576 2.02434e-07 Force max component initial, final = 0.13555 1.1783e-07 Final line search alpha, max atom move = 1 1.1783e-07 Iterations, force evaluations = 986 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1955 | 6.1955 | 6.1955 | 0.0 | 96.73 Neigh | 0.024438 | 0.024438 | 0.024438 | 0.0 | 0.38 Comm | 0.047177 | 0.047177 | 0.047177 | 0.0 | 0.74 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.02 Other | | 0.1368 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1502076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502076 -13.455077 -13.455077 14.393892 -2.248932 2.0772732 43.353335 -13.455077 0 1502100 -13.455915 -13.455915 4.1543795 7.1897422 9.0872952 -3.8138989 -13.455915 0 1502200 -13.456006 -13.456006 0.088827785 0.084150813 0.064506994 0.11782555 -13.456006 0 1502300 -13.456008 -13.456008 -0.0013983432 0.021414252 -0.019363052 -0.0062462295 -13.456008 0 1502400 -13.456008 -13.456008 -0.0019923598 -0.00059943675 0.0050333697 -0.010411012 -13.456008 0 1502500 -13.456008 -13.456008 0.00089711801 4.4067284e-05 0.0019809969 0.00066628989 -13.456008 0 1502600 -13.456008 -13.456008 0.00012517723 -0.00025183268 -2.1876945e-05 0.0006492413 -13.456008 0 1502700 -13.456008 -13.456008 -0.00061596427 -0.00080654024 -0.00063046135 -0.00041089121 -13.456008 0 1502790 -13.456008 -13.456008 -1.2254601e-06 -2.1509748e-06 5.4616691e-07 -2.0715724e-06 -13.456008 0 Loop time of 4.71571 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4550767626 -13.4560078692 -13.4560078692 Force two-norm initial, final = 0.143904 1.02725e-07 Force max component initial, final = 0.140693 2.46573e-08 Final line search alpha, max atom move = 0.5 1.23286e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5408 | 4.5408 | 4.5408 | 0.0 | 96.29 Neigh | 0.03729 | 0.03729 | 0.03729 | 0.0 | 0.79 Comm | 0.035803 | 0.035803 | 0.035803 | 0.0 | 0.76 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.02 Other | | 0.1008 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1502790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502790 -13.447327 -13.447327 13.74774 -2.4890397 2.0527064 41.679552 -13.447327 0 1502800 -13.447967 -13.447967 -10.132605 -14.759564 -22.766206 7.1279567 -13.447967 0 1502900 -13.448164 -13.448164 0.61714572 -0.30718526 2.1664284 -0.0078059454 -13.448164 0 1503000 -13.44817 -13.44817 0.021031985 -0.062121542 0.066966132 0.058251366 -13.44817 0 1503100 -13.448171 -13.448171 0.062382634 0.10415196 -0.016967224 0.099963161 -13.448171 0 1503200 -13.448171 -13.448171 0.014756547 0.016330086 0.0084421952 0.019497358 -13.448171 0 1503300 -13.448171 -13.448171 0.00014299373 6.2808639e-05 0.00067283871 -0.00030666616 -13.448171 0 1503400 -13.448171 -13.448171 0.00012666527 1.1884218e-05 8.5532738e-05 0.00028257885 -13.448171 0 1503500 -13.448171 -13.448171 -6.8568761e-06 -1.3554965e-05 -4.2038832e-06 -2.8117801e-06 -13.448171 0 1503600 -13.448171 -13.448171 -5.8412501e-09 2.3182372e-08 -2.990598e-08 -1.0800142e-08 -13.448171 0 1503700 -13.448171 -13.448171 4.2589682e-10 8.0049816e-10 -2.5012042e-12 4.7969349e-10 -13.448171 0 1503727 -13.448171 -13.448171 3.7920824e-11 -5.258927e-10 7.5333111e-10 -1.1367595e-10 -13.448171 0 Loop time of 6.14423 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4473267742 -13.4481705411 -13.4481705411 Force two-norm initial, final = 0.138378 3.40052e-12 Force max component initial, final = 0.135327 2.44698e-12 Final line search alpha, max atom move = 1 2.44698e-12 Iterations, force evaluations = 937 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.936 | 5.936 | 5.936 | 0.0 | 96.61 Neigh | 0.029503 | 0.029503 | 0.029503 | 0.0 | 0.48 Comm | 0.045545 | 0.045545 | 0.045545 | 0.0 | 0.74 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.02 Other | | 0.1319 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 1503727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503727 -13.440525 -13.440525 12.203112 -2.832619 1.9922896 37.449666 -13.440525 0 1503800 -13.441185 -13.441185 -0.74009819 -1.1682039 -0.11263898 -0.93945166 -13.441185 0 1503900 -13.441206 -13.441206 -0.49771805 -0.017028715 -0.74806338 -0.72806205 -13.441206 0 1504000 -13.441206 -13.441206 -0.0056270819 -0.058022636 0.0010691084 0.040072282 -13.441206 0 1504100 -13.441206 -13.441206 0.047015006 0.01925399 0.046867549 0.07492348 -13.441206 0 1504200 -13.441206 -13.441206 -0.0017673189 -0.0011371654 0.00044405331 -0.0046088446 -13.441206 0 1504300 -13.441206 -13.441206 -2.794026e-05 -0.00040056874 6.6373418e-05 0.00025037454 -13.441206 0 1504400 -13.441206 -13.441206 -1.4201115e-06 -6.1402827e-06 -8.9233145e-06 1.0803263e-05 -13.441206 0 1504432 -13.441206 -13.441206 5.5666695e-07 -5.6994003e-07 5.6717505e-07 1.6727658e-06 -13.441206 0 Loop time of 4.633 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4405245337 -13.4412061909 -13.4412061909 Force two-norm initial, final = 0.124502 7.23277e-09 Force max component initial, final = 0.121651 5.4337e-09 Final line search alpha, max atom move = 0.5 2.71685e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4657 | 4.4657 | 4.4657 | 0.0 | 96.39 Neigh | 0.032355 | 0.032355 | 0.032355 | 0.0 | 0.70 Comm | 0.03513 | 0.03513 | 0.03513 | 0.0 | 0.76 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.02 Other | | 0.09889 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1504432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504432 -13.434756 -13.434756 10.251698 -2.9800829 1.5496139 32.185564 -13.434756 0 1504500 -13.435253 -13.435253 0.89166965 -0.92846769 3.1782644 0.42521225 -13.435253 0 1504600 -13.435262 -13.435262 -0.019113988 0.0098070233 0.033063237 -0.10021223 -13.435262 0 1504700 -13.435262 -13.435262 0.008904487 0.012861602 0.027850791 -0.013998932 -13.435262 0 1504800 -13.435262 -13.435262 0.0049048012 0.010525854 0.0023375497 0.0018509996 -13.435262 0 1504900 -13.435262 -13.435262 -0.0039637755 -0.0029878427 -0.0053004139 -0.0036030701 -13.435262 0 1505000 -13.435262 -13.435262 1.5394015e-06 5.2875336e-06 -2.6894661e-06 2.0201371e-06 -13.435262 0 1505100 -13.435262 -13.435262 -9.5658353e-07 2.3855652e-06 -2.2500626e-06 -3.0052532e-06 -13.435262 0 1505151 -13.435262 -13.435262 3.7457746e-10 6.0392205e-10 1.5406944e-09 -1.0208841e-09 -13.435262 0 Loop time of 4.68542 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4347561357 -13.4352622991 -13.4352622991 Force two-norm initial, final = 0.107131 1.91557e-10 Force max component initial, final = 0.104598 3.43065e-11 Final line search alpha, max atom move = 0.5 1.71532e-11 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5183 | 4.5183 | 4.5183 | 0.0 | 96.43 Neigh | 0.031213 | 0.031213 | 0.031213 | 0.0 | 0.67 Comm | 0.035465 | 0.035465 | 0.035465 | 0.0 | 0.76 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.02 Other | | 0.09954 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1505151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505151 -13.430035 -13.430035 8.4426971 -2.5177136 1.352531 26.493274 -13.430035 0 1505200 -13.430359 -13.430359 0.46787006 0.26524539 -1.2161783 2.3545431 -13.430359 0 1505300 -13.430383 -13.430383 -0.025336088 -0.10700559 -0.060226654 0.091223981 -13.430383 0 1505400 -13.430383 -13.430383 -0.13520354 -0.07377362 -0.14678582 -0.18505119 -13.430383 0 1505500 -13.430383 -13.430383 -0.0010491066 0.0065481367 0.0054301496 -0.015125606 -13.430383 0 1505600 -13.430383 -13.430383 -0.00024563277 -0.00046783512 5.6828109e-05 -0.00032589129 -13.430383 0 1505695 -13.430383 -13.430383 5.554285e-06 -1.8349463e-06 -6.5890892e-05 8.4388694e-05 -13.430383 0 Loop time of 3.57242 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 = -13.4300351913 -13.4303827447 -13.4303827447 Force two-norm initial, final = 0.0882273 3.89226e-07 Force max component initial, final = 0.0861314 2.74352e-07 Final line search alpha, max atom move = 1 2.74352e-07 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4426 | 3.4426 | 3.4426 | 0.0 | 96.37 Neigh | 0.026118 | 0.026118 | 0.026118 | 0.0 | 0.73 Comm | 0.026878 | 0.026878 | 0.026878 | 0.0 | 0.75 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.02 Other | | 0.07611 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505695 -13.426358 -13.426358 6.5163302 -2.1843489 1.0425897 20.69075 -13.426358 0 1505700 -13.426473 -13.426473 -24.680291 -29.044097 -28.534415 -16.46236 -13.426473 0 1505800 -13.426572 -13.426572 -0.0096176738 -0.011033716 -0.032032556 0.014213251 -13.426572 0 1505900 -13.426572 -13.426572 0.0066809462 0.0073248895 0.008236412 0.0044815372 -13.426572 0 1506000 -13.426572 -13.426572 -0.0022222868 -0.0033370219 -0.0014903234 -0.0018395152 -13.426572 0 1506100 -13.426572 -13.426572 0.0030545741 0.0022827062 0.003234024 0.0036469921 -13.426572 0 1506200 -13.426572 -13.426572 0.00025068945 0.00014622389 0.00017705593 0.00042878853 -13.426572 0 1506300 -13.426572 -13.426572 2.1087807e-06 1.4086909e-06 -4.4190748e-07 5.3595587e-06 -13.426572 0 1506400 -13.426572 -13.426572 -5.6110571e-08 9.8201726e-07 -1.0929894e-06 -5.7359619e-08 -13.426572 0 1506432 -13.426572 -13.426572 1.4638318e-08 2.6971053e-08 5.4992686e-10 1.6393975e-08 -13.426572 0 Loop time of 4.81842 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4263576894 -13.4265724199 -13.4265724199 Force two-norm initial, final = 0.0689774 3.68484e-10 Force max component initial, final = 0.067289 8.77385e-11 Final line search alpha, max atom move = 0.5 4.38692e-11 Iterations, force evaluations = 737 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6693 | 4.6693 | 4.6693 | 0.0 | 96.91 Neigh | 0.010381 | 0.010381 | 0.010381 | 0.0 | 0.22 Comm | 0.034838 | 0.034838 | 0.034838 | 0.0 | 0.72 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.02 Other | | 0.1029 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 1506432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506432 -13.423689 -13.423689 4.8826015 -1.442698 0.8331553 15.257347 -13.423689 0 1506500 -13.423803 -13.423803 0.14115514 0.38124657 -0.052709239 0.094928086 -13.423803 0 1506600 -13.423805 -13.423805 -0.045550839 -0.078973917 -0.012974063 -0.044704536 -13.423805 0 1506700 -13.423805 -13.423805 -0.0025831598 0.001023269 0.0020675021 -0.010840251 -13.423805 0 1506800 -13.423805 -13.423805 0.020497199 0.028337047 0.022268967 0.010885583 -13.423805 0 1506900 -13.423805 -13.423805 -0.0035390863 -0.0044797106 -0.004534202 -0.0016033463 -13.423805 0 1507000 -13.423805 -13.423805 0.00059734466 0.00069467988 0.00077204211 0.00032531199 -13.423805 0 1507100 -13.423805 -13.423805 -1.637996e-05 -3.1149321e-05 -3.3811031e-05 1.5820472e-05 -13.423805 0 1507138 -13.423805 -13.423805 -1.5198889e-07 -3.3689474e-08 -4.1714488e-07 -5.1323213e-09 -13.423805 0 Loop time of 4.6304 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4236890689 -13.4238047776 -13.4238047776 Force two-norm initial, final = 0.0507953 5.22357e-08 Force max component initial, final = 0.0496316 1.03649e-08 Final line search alpha, max atom move = 0.5 5.18243e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4803 | 4.4803 | 4.4803 | 0.0 | 96.76 Neigh | 0.015246 | 0.015246 | 0.015246 | 0.0 | 0.33 Comm | 0.034162 | 0.034162 | 0.034162 | 0.0 | 0.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.09972 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 1507138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507138 -13.42202 -13.42202 2.9124604 -1.1232485 0.41779405 9.4428357 -13.42202 0 1507200 -13.422064 -13.422064 0.19429225 0.089440476 0.28063318 0.21280311 -13.422064 0 1507300 -13.422065 -13.422065 0.0040164249 -0.088703288 0.068972715 0.031779849 -13.422065 0 1507400 -13.422065 -13.422065 0.0093181918 -0.020425949 0.012251614 0.03612891 -13.422065 0 1507500 -13.422065 -13.422065 2.9372597e-05 -0.00018635065 -0.00014109624 0.00041556469 -13.422065 0 1507600 -13.422065 -13.422065 0.0017558685 0.0017544937 0.0027355581 0.00077755374 -13.422065 0 1507700 -13.422065 -13.422065 2.244533e-05 2.2258363e-06 -3.0615433e-05 9.5725585e-05 -13.422065 0 1507800 -13.422065 -13.422065 -7.9873194e-06 -1.3811732e-05 -6.706237e-06 -3.443989e-06 -13.422065 0 1507844 -13.422065 -13.422065 6.1200365e-09 7.3399208e-09 5.7511183e-09 5.2690704e-09 -13.422065 0 Loop time of 4.46238 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.422019553 -13.4220651913 -13.4220651913 Force two-norm initial, final = 0.0315116 7.19774e-10 Force max component initial, final = 0.0307232 1.66377e-10 Final line search alpha, max atom move = 0.5 8.31885e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3242 | 4.3242 | 4.3242 | 0.0 | 96.90 Neigh | 0.0070934 | 0.0070934 | 0.0070934 | 0.0 | 0.16 Comm | 0.032727 | 0.032727 | 0.032727 | 0.0 | 0.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.02 Other | | 0.09747 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1507844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507844 -13.421324 -13.421324 1.2842568 -0.33188577 0.20470331 3.979953 -13.421324 0 1507900 -13.421332 -13.421332 0.053947526 -0.086227167 -0.05353188 0.30160163 -13.421332 0 1508000 -13.421333 -13.421333 -0.0038346092 -0.013465651 0.013807036 -0.011845212 -13.421333 0 1508100 -13.421333 -13.421333 0.0049230729 0.0016309638 0.021706711 -0.0085684555 -13.421333 0 1508200 -13.421333 -13.421333 -0.0002153774 -0.00017720953 -0.00020334943 -0.00026557324 -13.421333 0 1508300 -13.421333 -13.421333 7.7286578e-05 -7.8139382e-05 7.00437e-05 0.00023995542 -13.421333 0 1508400 -13.421333 -13.421333 5.7881201e-05 4.5272043e-05 0.00010798278 2.0388782e-05 -13.421333 0 1508483 -13.421333 -13.421333 1.0491419e-06 1.0396562e-06 7.768735e-07 1.3308959e-06 -13.421333 0 Loop time of 4.1318 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4213244503 -13.4213327055 -13.4213327055 Force two-norm initial, final = 0.0132409 6.11985e-09 Force max component initial, final = 0.0129507 4.33074e-09 Final line search alpha, max atom move = 1 4.33074e-09 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0082 | 4.0082 | 4.0082 | 0.0 | 97.01 Neigh | 0.0034261 | 0.0034261 | 0.0034261 | 0.0 | 0.08 Comm | 0.030102 | 0.030102 | 0.030102 | 0.0 | 0.73 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.02 Other | | 0.08919 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1508483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508483 -13.421596 -13.421596 -0.36197271 0.29489668 -0.066883809 -1.313931 -13.421596 0 1508500 -13.421597 -13.421597 0.02340063 0.067204308 -0.057484449 0.060482032 -13.421597 0 1508600 -13.421597 -13.421597 -0.00035053334 -0.0020447136 -0.00076954951 0.0017626631 -13.421597 0 1508700 -13.421597 -13.421597 0.0010924596 0.0029247692 0.0013652077 -0.001012598 -13.421597 0 1508800 -13.421597 -13.421597 -1.655372e-06 -2.9001211e-06 -1.5723909e-06 -4.9360388e-07 -13.421597 0 1508838 -13.421597 -13.421597 2.3946148e-09 -3.8703058e-10 6.939699e-09 6.3117605e-10 -13.421597 0 Loop time of 2.25668 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4215962091 -13.4215971497 -13.4215971497 Force two-norm initial, final = 0.00446418 3.74171e-09 Force max component initial, final = 0.00427576 9.36441e-10 Final line search alpha, max atom move = 0.5 4.68221e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1914 | 2.1914 | 2.1914 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016234 | 0.016234 | 0.016234 | 0.0 | 0.72 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.02 Other | | 0.04855 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508838 -13.422837 -13.422837 -2.1756862 0.5538807 -0.36524876 -6.7156906 -13.422837 0 1508900 -13.422859 -13.422859 0.10215153 0.3957003 0.11033324 -0.19957894 -13.422859 0 1509000 -13.42286 -13.42286 -0.1081875 -0.23353407 0.060269759 -0.15129819 -13.42286 0 1509100 -13.42286 -13.42286 0.054606698 0.092758754 -0.018710853 0.089772194 -13.42286 0 1509200 -13.42286 -13.42286 0.081811789 0.075404815 0.081389786 0.088640765 -13.42286 0 1509300 -13.42286 -13.42286 -0.0028604291 -0.0070672637 0.00043936382 -0.0019533873 -13.42286 0 1509341 -13.42286 -13.42286 0.00014726842 -9.6875874e-05 0.00065396197 -0.00011528083 -13.42286 0 Loop time of 3.24556 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.422836839 -13.4228604 -13.4228604 Force two-norm initial, final = 0.0223268 2.62809e-06 Force max component initial, final = 0.0218537 2.12789e-06 Final line search alpha, max atom move = 1 2.12789e-06 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1454 | 3.1454 | 3.1454 | 0.0 | 96.91 Neigh | 0.0059228 | 0.0059228 | 0.0059228 | 0.0 | 0.18 Comm | 0.023639 | 0.023639 | 0.023639 | 0.0 | 0.73 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.00 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.02 Other | | 0.07001 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1509341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509341 -13.425062 -13.425062 -3.6426135 1.2234106 -0.53745938 -11.613792 -13.425062 0 1509400 -13.425132 -13.425132 -0.51026385 -0.74864939 -0.4221721 -0.35997007 -13.425132 0 1509500 -13.425134 -13.425134 -0.23999583 -0.13185623 -0.20861715 -0.3795141 -13.425134 0 1509600 -13.425135 -13.425135 0.21703555 0.35375966 0.070001653 0.22734533 -13.425135 0 1509700 -13.425135 -13.425135 -0.0057295653 -0.0017031991 -0.0052739558 -0.010211541 -13.425135 0 1509800 -13.425136 -13.425136 -0.0081975414 -0.0024137132 -0.013047299 -0.0091316118 -13.425136 0 1509900 -13.425136 -13.425136 -0.0034922743 -0.004254894 -0.0025377721 -0.0036841568 -13.425136 0 1510000 -13.425136 -13.425136 -0.0011502284 -0.00062993663 -0.0013452903 -0.0014754584 -13.425136 0 1510100 -13.425136 -13.425136 -0.00016612464 -0.00024367573 -0.00024611425 -8.5839355e-06 -13.425136 0 1510200 -13.425136 -13.425136 6.3282605e-05 1.8809764e-05 -0.00011925045 0.0002902885 -13.425136 0 1510203 -13.425136 -13.425136 -2.2935021e-06 -4.7092409e-05 -4.4593444e-06 4.4671247e-05 -13.425136 0 Loop time of 5.55415 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.425061636 -13.4251356609 -13.4251356609 Force two-norm initial, final = 0.0387021 2.47356e-07 Force max component initial, final = 0.0377892 1.53204e-07 Final line search alpha, max atom move = 1 1.53204e-07 Iterations, force evaluations = 862 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3832 | 5.3832 | 5.3832 | 0.0 | 96.92 Neigh | 0.010586 | 0.010586 | 0.010586 | 0.0 | 0.19 Comm | 0.040051 | 0.040051 | 0.040051 | 0.0 | 0.72 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.02 Other | | 0.1191 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1510203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510203 -13.428285 -13.428285 -5.2520857 1.6082864 -0.82556391 -16.53898 -13.428285 0 1510300 -13.428434 -13.428434 -0.60172844 -0.86030274 -0.52522585 -0.41965673 -13.428434 0 1510400 -13.428438 -13.428438 -0.030421456 -0.1533732 0.19292665 -0.13081782 -13.428438 0 1510500 -13.428439 -13.428439 0.056450554 0.1445349 0.014613387 0.010203371 -13.428439 0 1510600 -13.428439 -13.428439 -0.004762285 -0.012434675 0.0030996655 -0.0049518451 -13.428439 0 1510700 -13.428439 -13.428439 6.6012985e-06 -0.00078018892 -0.0048050009 0.0056049937 -13.428439 0 1510800 -13.428439 -13.428439 0.00071879751 0.0017046413 0.00044663897 5.1122844e-06 -13.428439 0 1510900 -13.428439 -13.428439 1.6574286e-05 -0.00018619801 0.00035209457 -0.0001161737 -13.428439 0 1510914 -13.428439 -13.428439 1.0721899e-07 -4.3973714e-06 3.8251238e-06 8.9390464e-07 -13.428439 0 Loop time of 4.52681 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4282852483 -13.4284385976 -13.4284385976 Force two-norm initial, final = 0.0550804 4.6228e-07 Force max component initial, final = 0.0538064 7.8239e-08 Final line search alpha, max atom move = 0.5 3.91195e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3852 | 4.3852 | 4.3852 | 0.0 | 96.87 Neigh | 0.011357 | 0.011357 | 0.011357 | 0.0 | 0.25 Comm | 0.032881 | 0.032881 | 0.032881 | 0.0 | 0.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.02 Other | | 0.09642 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1510914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510914 -13.432535 -13.432535 -6.8299288 1.8793588 -1.0751611 -21.293984 -13.432535 0 1511000 -13.432787 -13.432787 0.31424306 0.035936984 0.37788573 0.52890646 -13.432787 0 1511100 -13.432791 -13.432791 -0.035746077 -0.21027286 -0.012088098 0.11512273 -13.432791 0 1511200 -13.432792 -13.432792 -0.19784519 -0.50636267 -0.062969974 -0.024202915 -13.432792 0 1511300 -13.432794 -13.432794 0.010541847 0.033477676 0.026514084 -0.028366219 -13.432794 0 1511400 -13.432794 -13.432794 0.0020891501 -0.00082332918 0.0088405956 -0.0017498161 -13.432794 0 1511500 -13.432794 -13.432794 0.000108066 8.2420411e-05 9.97984e-05 0.00014197918 -13.432794 0 1511600 -13.432794 -13.432794 1.1932459e-05 -9.8040391e-06 -2.5100632e-05 7.0702048e-05 -13.432794 0 1511630 -13.432794 -13.432794 -1.9959007e-07 3.1335683e-06 -3.2993606e-06 -4.3297798e-07 -13.432794 0 Loop time of 4.64734 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4325347344 -13.432794415 -13.432794415 Force two-norm initial, final = 0.0708599 3.56308e-08 Force max component initial, final = 0.0692602 1.07285e-08 Final line search alpha, max atom move = 0.5 5.36427e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4943 | 4.4943 | 4.4943 | 0.0 | 96.71 Neigh | 0.018495 | 0.018495 | 0.018495 | 0.0 | 0.40 Comm | 0.034272 | 0.034272 | 0.034272 | 0.0 | 0.74 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.02 Other | | 0.09932 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1511630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511630 -13.437829 -13.437829 -8.1813108 2.2580265 -1.172527 -25.629432 -13.437829 0 1511700 -13.43821 -13.43821 0.19439293 0.16682898 0.24782755 0.16852226 -13.43821 0 1511800 -13.438217 -13.438217 -0.015287008 0.094993167 -0.0056085855 -0.13524561 -13.438217 0 1511900 -13.438217 -13.438217 0.083127066 -0.044959329 0.2522103 0.042130226 -13.438217 0 1512000 -13.438218 -13.438218 -0.028794003 0.095351811 -0.15756756 -0.024166263 -13.438218 0 1512100 -13.438218 -13.438218 -0.00081897492 -0.00047517126 -0.0012406829 -0.00074107061 -13.438218 0 1512200 -13.438218 -13.438218 -0.00068406681 -0.0014875619 -5.0188561e-05 -0.00051445 -13.438218 0 1512300 -13.438218 -13.438218 -2.6475617e-05 7.1542078e-06 -6.700825e-05 -1.9572809e-05 -13.438218 0 Loop time of 4.27167 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4378285654 -13.4382175847 -13.4382175847 Force two-norm initial, final = 0.0852807 2.34068e-07 Force max component initial, final = 0.0833369 2.17815e-07 Final line search alpha, max atom move = 1 2.17815e-07 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.122 | 4.122 | 4.122 | 0.0 | 96.50 Neigh | 0.024572 | 0.024572 | 0.024572 | 0.0 | 0.58 Comm | 0.032566 | 0.032566 | 0.032566 | 0.0 | 0.76 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.02 Other | | 0.09164 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1512300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512300 -13.444156 -13.444156 -9.6443605 2.3439327 -1.5069795 -29.770035 -13.444156 0 1512400 -13.444686 -13.444686 0.093831571 0.073920993 0.10435222 0.1032215 -13.444686 0 1512500 -13.44469 -13.44469 0.061832179 0.082200202 0.10260118 0.00069515236 -13.44469 0 1512600 -13.44469 -13.44469 -0.0040788518 -0.0045209627 -0.0049468893 -0.0027687032 -13.44469 0 1512670 -13.44469 -13.44469 6.4379169e-07 3.9229363e-06 -3.024784e-05 2.8256279e-05 -13.44469 0 Loop time of 2.37724 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4441560402 -13.4446895782 -13.4446895782 Force two-norm initial, final = 0.0989967 6.50691e-07 Force max component initial, final = 0.0967659 1.65108e-07 Final line search alpha, max atom move = 0.5 8.25541e-08 Iterations, force evaluations = 370 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2709 | 2.2709 | 2.2709 | 0.0 | 95.53 Neigh | 0.036098 | 0.036098 | 0.036098 | 0.0 | 1.52 Comm | 0.019339 | 0.019339 | 0.019339 | 0.0 | 0.81 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.02 Other | | 0.05043 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1512670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512670 -13.451449 -13.451449 -10.85126 2.3167201 -1.6881351 -33.182365 -13.451449 0 1512700 -13.452061 -13.452061 3.4832328 4.6844309 1.0652411 4.7000263 -13.452061 0 1512800 -13.452126 -13.452126 -0.025550265 -0.034595692 0.57972539 -0.62178049 -13.452126 0 1512900 -13.452126 -13.452126 0.0024360676 0.0043927498 0.0062896547 -0.0033742016 -13.452126 0 1513000 -13.452126 -13.452126 0.00025137158 0.00025544923 0.00019104024 0.00030762528 -13.452126 0 1513025 -13.452126 -13.452126 -6.8050667e-09 -4.4316305e-06 5.2438804e-06 -8.3266509e-07 -13.452126 0 Loop time of 2.32334 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4514490419 -13.4521263993 -13.4521263993 Force two-norm initial, final = 0.110269 9.91872e-08 Force max component initial, final = 0.107813 2.11633e-08 Final line search alpha, max atom move = 0.5 1.05817e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2257 | 2.2257 | 2.2257 | 0.0 | 95.80 Neigh | 0.028991 | 0.028991 | 0.028991 | 0.0 | 1.25 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 0.80 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.02 Other | | 0.04948 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513025 -13.459503 -13.459503 -11.737741 1.9611179 -1.6750573 -35.499283 -13.459503 0 1513100 -13.460285 -13.460285 0.23433515 2.7212979 -1.2580303 -0.7602621 -13.460285 0 1513200 -13.460293 -13.460293 -0.38028403 -0.62508372 -0.20661876 -0.30914961 -13.460293 0 1513300 -13.460294 -13.460294 -0.016643072 -0.026376733 -0.023893329 0.00034084555 -13.460294 0 1513400 -13.460294 -13.460294 0.0020550386 -0.0053263865 0.0033146169 0.0081768855 -13.460294 0 1513500 -13.460294 -13.460294 0.0024137835 0.001027641 0.0048075422 0.0014061674 -13.460294 0 1513600 -13.460294 -13.460294 0.0021473927 0.0033584442 0.0039659401 -0.00088220619 -13.460294 0 1513700 -13.460294 -13.460294 0.00022066011 0.0026594245 -0.0021819245 0.00018448029 -13.460294 0 1513800 -13.460294 -13.460294 0.0032023735 0.0025858172 0.0028003627 0.0042209408 -13.460294 0 1513900 -13.460294 -13.460294 4.5649411e-05 -0.00016492829 -0.00024942837 0.00055130488 -13.460294 0 1513904 -13.460294 -13.460294 0.00037576173 -0.00014797327 -4.4158649e-05 0.0013194171 -13.460294 0 Loop time of 5.70349 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4595033183 -13.4602941049 -13.4602941049 Force two-norm initial, final = 0.117834 4.3795e-06 Force max component initial, final = 0.115288 4.28515e-06 Final line search alpha, max atom move = 1 4.28515e-06 Iterations, force evaluations = 879 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5033 | 5.5033 | 5.5033 | 0.0 | 96.49 Neigh | 0.032742 | 0.032742 | 0.032742 | 0.0 | 0.57 Comm | 0.043123 | 0.043123 | 0.043123 | 0.0 | 0.76 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.02 Other | | 0.1232 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 1513904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513904 -13.467912 -13.467912 -12.006352 1.3605606 -1.5913084 -35.788308 -13.467912 0 1514000 -13.468702 -13.468702 -0.03501894 1.3987888 -0.39465894 -1.1091867 -13.468702 0 1514100 -13.468718 -13.468718 -0.15379212 0.17168097 -0.18704129 -0.44601605 -13.468718 0 1514200 -13.468722 -13.468722 -0.14762761 -0.67042409 0.38547946 -0.15793819 -13.468722 0 1514300 -13.468726 -13.468726 -0.051943618 0.0092220895 -0.079271455 -0.085781489 -13.468726 0 1514400 -13.468726 -13.468726 -0.026114321 -0.021777412 -0.026871866 -0.029693687 -13.468726 0 1514500 -13.468726 -13.468726 -0.008963585 -0.0062951283 -0.0023522043 -0.018243422 -13.468726 0 1514600 -13.468726 -13.468726 -0.0050658734 0.0022531786 -0.0017618688 -0.01568893 -13.468726 0 1514700 -13.468726 -13.468726 0.00095768306 0.0001635747 0.00046292616 0.0022465483 -13.468726 0 1514797 -13.468726 -13.468726 -0.00055273307 -0.0005018311 -0.00050183018 -0.00065453794 -13.468726 0 Loop time of 5.59076 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4679118198 -13.4687262621 -13.4687262621 Force two-norm initial, final = 0.11869 3.2258e-06 Force max component initial, final = 0.11617 2.12479e-06 Final line search alpha, max atom move = 1 2.12479e-06 Iterations, force evaluations = 893 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3916 | 5.3916 | 5.3916 | 0.0 | 96.44 Neigh | 0.035039 | 0.035039 | 0.035039 | 0.0 | 0.63 Comm | 0.042819 | 0.042819 | 0.042819 | 0.0 | 0.77 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.02 Other | | 0.1202 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 40 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 : 1514797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514797 -13.475927 -13.475927 -11.229486 0.57653227 -1.1245694 -33.14042 -13.475927 0 1514800 -13.475974 -13.475974 3.4737152 -7.0081502 -3.5952455 21.024541 -13.475974 0 1514900 -13.476627 -13.476627 -0.23145071 -0.35096871 -0.25517743 -0.088205998 -13.476627 0 1515000 -13.476628 -13.476628 -0.074651228 -0.059381386 0.059685056 -0.22425735 -13.476628 0 1515100 -13.476629 -13.476629 0.042815144 0.086589559 -0.050324554 0.092180428 -13.476629 0 1515200 -13.476629 -13.476629 -0.013431866 -0.026243015 0.040920331 -0.054972915 -13.476629 0 1515300 -13.47663 -13.47663 -0.001857347 -0.0040233294 0.017534838 -0.019083549 -13.47663 0 1515400 -13.47663 -13.47663 -3.2212586e-05 -9.6821595e-05 0.00040312033 -0.00040293649 -13.47663 0 1515500 -13.47663 -13.47663 -1.52095e-06 -5.0760402e-07 3.8367064e-06 -7.8919523e-06 -13.47663 0 1515600 -13.47663 -13.47663 -1.3908627e-06 -1.1982406e-06 -1.7476495e-06 -1.226698e-06 -13.47663 0 1515700 -13.47663 -13.47663 -1.2349869e-09 1.8822729e-09 -3.8679833e-09 -1.7192505e-09 -13.47663 0 1515800 -13.47663 -13.47663 -7.0410434e-10 -4.2371507e-09 2.1059127e-09 1.8925033e-11 -13.47663 0 1515831 -13.47663 -13.47663 1.8133749e-10 6.4871645e-10 -2.8570051e-10 1.8099654e-10 -13.47663 0 Loop time of 6.72337 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4759274618 -13.4766295037 -13.4766295037 Force two-norm initial, final = 0.109799 2.40895e-12 Force max component initial, final = 0.107524 2.10359e-12 Final line search alpha, max atom move = 1 2.10359e-12 Iterations, force evaluations = 1034 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4955 | 6.4955 | 6.4955 | 0.0 | 96.61 Neigh | 0.034051 | 0.034051 | 0.034051 | 0.0 | 0.51 Comm | 0.04974 | 0.04974 | 0.04974 | 0.0 | 0.74 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.02 Other | | 0.1427 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 1515831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515831 -13.482461 -13.482461 -8.9877364 -0.54688111 -0.26255703 -26.153771 -13.482461 0 1515900 -13.482893 -13.482893 0.092704156 0.12187821 0.074843936 0.081390323 -13.482893 0 1516000 -13.482897 -13.482897 -0.00089966344 0.0043725778 -0.05266485 0.045593282 -13.482897 0 1516100 -13.482898 -13.482898 -0.0098413461 -0.13420022 0.0014519911 0.10322419 -13.482898 0 1516200 -13.482898 -13.482898 -0.03242616 -0.031713803 -0.011723076 -0.053841599 -13.482898 0 1516300 -13.482898 -13.482898 0.00028158667 0.0012346146 0.00077092186 -0.0011607764 -13.482898 0 1516400 -13.482898 -13.482898 -0.00035668197 -0.00074365524 -0.001605996 0.0012796053 -13.482898 0 1516500 -13.482898 -13.482898 4.1191842e-06 6.7851062e-06 1.523537e-05 -9.6629241e-06 -13.482898 0 1516537 -13.482898 -13.482898 1.2071813e-09 -5.8098189e-08 5.4301253e-08 7.4184804e-09 -13.482898 0 Loop time of 4.59283 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4824610334 -13.4828982717 -13.4828982717 Force two-norm initial, final = 0.086632 9.54118e-10 Force max component initial, final = 0.0848194 2.35263e-10 Final line search alpha, max atom move = 0.5 1.17631e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4337 | 4.4337 | 4.4337 | 0.0 | 96.54 Neigh | 0.026139 | 0.026139 | 0.026139 | 0.0 | 0.57 Comm | 0.034242 | 0.034242 | 0.034242 | 0.0 | 0.75 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.02 Other | | 0.09773 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516537 -13.486232 -13.486232 -5.2390488 -1.8458357 1.1111604 -14.982471 -13.486232 0 1516600 -13.486364 -13.486364 -0.094956645 0.056282339 -0.027455761 -0.31369651 -13.486364 0 1516700 -13.486367 -13.486367 0.067186415 0.0052323595 0.12951751 0.066809378 -13.486367 0 1516800 -13.486367 -13.486367 -0.051115505 -0.070617496 -0.21311898 0.13038996 -13.486367 0 1516900 -13.486367 -13.486367 0.0040364555 0.0023571118 -0.046525882 0.056278137 -13.486367 0 1517000 -13.486367 -13.486367 0.014345618 0.0034469068 -0.004184897 0.043774845 -13.486367 0 1517100 -13.486367 -13.486367 0.0043118884 0.016744588 -0.0017960358 -0.0020128869 -13.486367 0 1517200 -13.486367 -13.486367 0.0039903772 -0.0011369437 0.007910606 0.0051974693 -13.486367 0 1517300 -13.486367 -13.486367 -0.00018811652 0.0024357894 -0.0019255153 -0.0010746236 -13.486367 0 1517400 -13.486367 -13.486367 -9.0009964e-05 0.005283306 -0.0015177794 -0.0040355566 -13.486367 0 1517500 -13.486367 -13.486367 -2.9855712e-05 0.00052951242 0.00020823921 -0.00082731876 -13.486367 0 1517560 -13.486367 -13.486367 -0.00034224081 -0.00018007459 -0.00041781636 -0.00042883148 -13.486367 0 Loop time of 6.50514 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4862319449 -13.4863673115 -13.4863673115 Force two-norm initial, final = 0.0500663 2.45842e-06 Force max component initial, final = 0.0485739 1.39036e-06 Final line search alpha, max atom move = 1 1.39036e-06 Iterations, force evaluations = 1023 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3052 | 6.3052 | 6.3052 | 0.0 | 96.93 Neigh | 0.012966 | 0.012966 | 0.012966 | 0.0 | 0.20 Comm | 0.046933 | 0.046933 | 0.046933 | 0.0 | 0.72 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.02 Other | | 0.1388 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 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 : 1517560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517560 -13.486348 -13.486348 -0.055045885 -2.9174492 2.5402287 0.21208283 -13.486348 0 1517600 -13.486349 -13.486349 -0.0043846572 -0.025745054 -0.00029093495 0.012882017 -13.486349 0 1517700 -13.486349 -13.486349 -0.0052869538 -0.0065123421 -0.00077336862 -0.0085751505 -13.486349 0 1517800 -13.486349 -13.486349 -0.00026838649 0.0011100601 -0.002308383 0.00039316343 -13.486349 0 1517900 -13.486349 -13.486349 -0.00025398811 -0.00042299922 -0.00024878443 -9.0180687e-05 -13.486349 0 1517915 -13.486349 -13.486349 -4.3264421e-08 1.3935274e-06 -2.4564872e-06 9.3316651e-07 -13.486349 0 Loop time of 2.25686 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.486348448 -13.4863490403 -13.4863490403 Force two-norm initial, final = 0.0125587 1.44994e-07 Force max component initial, final = 0.00945683 3.34976e-08 Final line search alpha, max atom move = 0.5 1.67488e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1911 | 2.1911 | 2.1911 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016256 | 0.016256 | 0.016256 | 0.0 | 0.72 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.02 Other | | 0.04905 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517915 -13.482945 -13.482945 5.1677077 -3.7702495 3.8946599 15.378713 -13.482945 0 1518000 -13.483076 -13.483076 0.041034522 0.062635969 0.011170547 0.049297051 -13.483076 0 1518100 -13.483077 -13.483077 0.024170637 0.012043371 0.040269309 0.02019923 -13.483077 0 1518200 -13.483077 -13.483077 0.0089217379 0.0056077014 0.01070814 0.010449373 -13.483077 0 1518300 -13.483077 -13.483077 0.0050443128 0.014408385 0.0015907338 -0.00086618043 -13.483077 0 1518400 -13.483077 -13.483077 0.0031868178 0.0070780608 -0.00043995557 0.0029223481 -13.483077 0 1518500 -13.483077 -13.483077 0.00055757497 -0.00088032599 0.0026943957 -0.00014134481 -13.483077 0 1518600 -13.483077 -13.483077 -0.00039084317 -0.00055120717 -0.0026020614 0.0019807391 -13.483077 0 1518700 -13.483077 -13.483077 -0.0010725953 0.0014589578 -0.0025453968 -0.002131347 -13.483077 0 1518800 -13.483077 -13.483077 -0.0005656716 0.00092373934 -0.00147135 -0.0011494041 -13.483077 0 1518900 -13.483077 -13.483077 -6.3176563e-05 0.00010317304 -0.00016146663 -0.00013123611 -13.483077 0 1518980 -13.483077 -13.483077 -9.5341712e-07 -3.5410604e-08 -1.1959963e-06 -1.6288445e-06 -13.483077 0 Loop time of 6.80667 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4829451042 -13.4830768422 -13.4830768422 Force two-norm initial, final = 0.0538382 5.99896e-08 Force max component initial, final = 0.0498496 1.41443e-08 Final line search alpha, max atom move = 0.5 7.07214e-09 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5917 | 6.5917 | 6.5917 | 0.0 | 96.84 Neigh | 0.016618 | 0.016618 | 0.016618 | 0.0 | 0.24 Comm | 0.050264 | 0.050264 | 0.050264 | 0.0 | 0.74 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.02 Other | | 0.1467 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 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 : 1518980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518980 -13.477162 -13.477162 8.849625 -4.5618461 4.811428 26.299293 -13.477162 0 1519000 -13.477485 -13.477485 1.4093226 2.2531017 0.1374711 1.837395 -13.477485 0 1519100 -13.477539 -13.477539 0.065355441 0.12650917 0.030391471 0.039165685 -13.477539 0 1519200 -13.477539 -13.477539 -0.088484556 -0.14247902 0.025847938 -0.14882259 -13.477539 0 1519300 -13.477539 -13.477539 -0.00057836019 0.0007201255 -0.0040727238 0.0016175178 -13.477539 0 1519399 -13.477539 -13.477539 9.0985643e-05 0.000149082 -6.6273213e-05 0.00019014815 -13.477539 0 Loop time of 2.70208 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4771616388 -13.4775390716 -13.4775390716 Force two-norm initial, final = 0.089713 8.6124e-07 Force max component initial, final = 0.0852624 6.16417e-07 Final line search alpha, max atom move = 1 6.16417e-07 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.597 | 2.597 | 2.597 | 0.0 | 96.11 Neigh | 0.025257 | 0.025257 | 0.025257 | 0.0 | 0.93 Comm | 0.021174 | 0.021174 | 0.021174 | 0.0 | 0.78 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.02 Other | | 0.0581 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1519399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519399 -13.470338 -13.470338 10.973527 -4.6047257 5.0544499 32.470855 -13.470338 0 1519400 -13.470365 -13.470365 -6.6563076 -9.5863892 -6.4780042 -3.9045295 -13.470365 0 1519500 -13.47089 -13.47089 0.11635426 -0.11648484 0.46198892 0.0035586929 -13.47089 0 1519600 -13.470891 -13.470891 0.067070134 0.010917591 0.033512538 0.15678027 -13.470891 0 1519700 -13.470891 -13.470891 0.063416991 0.10349241 0.079414525 0.0073440347 -13.470891 0 1519800 -13.470891 -13.470891 -0.025016009 0.030249612 -0.050252301 -0.055045338 -13.470891 0 1519900 -13.470891 -13.470891 0.015090614 0.018236509 0.004896803 0.022138529 -13.470891 0 1520000 -13.470891 -13.470891 -0.013318865 -0.014931841 -0.010073494 -0.014951261 -13.470891 0 1520100 -13.470891 -13.470891 0.0040097549 0.0018797983 0.0078232579 0.0023262084 -13.470891 0 1520200 -13.470891 -13.470891 0.00076374318 -7.6360301e-05 0.001500189 0.0008674008 -13.470891 0 1520300 -13.470891 -13.470891 9.2018718e-05 0.00027345926 -8.2809676e-06 1.0877867e-05 -13.470891 0 1520400 -13.470891 -13.470891 9.8017338e-06 2.7714765e-05 -3.8851168e-06 5.575553e-06 -13.470891 0 1520466 -13.470891 -13.470891 -9.6311091e-08 -1.5510776e-08 3.4345237e-07 -6.1687486e-07 -13.470891 0 Loop time of 6.95565 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4703379816 -13.4708911316 -13.4708911316 Force two-norm initial, final = 0.109787 2.58595e-08 Force max component initial, final = 0.1053 4.54253e-09 Final line search alpha, max atom move = 0.5 2.27127e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7275 | 6.7275 | 6.7275 | 0.0 | 96.72 Neigh | 0.025901 | 0.025901 | 0.025901 | 0.0 | 0.37 Comm | 0.05138 | 0.05138 | 0.05138 | 0.0 | 0.74 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.02 Other | | 0.1495 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1520466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520466 -13.475533 -13.475533 -7.2138845 -1.4239948 0.66872373 -20.886382 -13.475533 0 1520500 -13.47579 -13.47579 0.10279207 0.13726848 0.096448 0.074659741 -13.47579 0 1520600 -13.475805 -13.475805 -0.01436388 0.022619587 -0.029928427 -0.035782799 -13.475805 0 1520700 -13.475805 -13.475805 -0.029112318 -0.14653454 -0.048063147 0.10726074 -13.475805 0 1520800 -13.475805 -13.475805 -0.0075393102 0.018881291 -0.002308104 -0.039191117 -13.475805 0 1520900 -13.475805 -13.475805 0.0011074824 -0.00045946234 0.00099365769 0.0027882519 -13.475805 0 1521000 -13.475805 -13.475805 0.001360567 0.0017949505 -0.0021991067 0.0044858573 -13.475805 0 1521100 -13.475805 -13.475805 0.00021780325 -0.00010359285 0.0014006632 -0.00064366062 -13.475805 0 1521200 -13.475805 -13.475805 0.00065710108 0.0012765816 0.00030049827 0.00039422338 -13.475805 0 1521300 -13.475805 -13.475805 -0.00013996361 0.00038841288 -0.0009446482 0.00013634449 -13.475805 0 1521400 -13.475805 -13.475805 -0.00030339565 -0.00029361083 -0.00012481943 -0.0004917567 -13.475805 0 1521500 -13.475805 -13.475805 0.00029572636 0.00044647089 0.00032957626 0.00011113194 -13.475805 0 1521600 -13.475805 -13.475805 -1.1858488e-05 -2.2645127e-05 8.6755923e-06 -2.1605929e-05 -13.475805 0 1521700 -13.475805 -13.475805 -2.1604506e-07 1.0310298e-06 -3.3313343e-07 -1.3460315e-06 -13.475805 0 1521800 -13.475805 -13.475805 1.2013482e-07 2.2890394e-08 2.3712668e-07 1.0038738e-07 -13.475805 0 1521880 -13.475805 -13.475805 -6.1748401e-11 -5.0718701e-10 1.668324e-10 1.551094e-10 -13.475805 0 Loop time of 9.03622 on 1 procs for 1414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.475533476 -13.4758053861 -13.4758053861 Force two-norm initial, final = 0.0693728 2.59449e-11 Force max component initial, final = 0.0677568 6.11586e-12 Final line search alpha, max atom move = 0.5 3.05793e-12 Iterations, force evaluations = 1414 2825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7514 | 8.7514 | 8.7514 | 0.0 | 96.85 Neigh | 0.022253 | 0.022253 | 0.022253 | 0.0 | 0.25 Comm | 0.066653 | 0.066653 | 0.066653 | 0.0 | 0.74 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.02 Other | | 0.1941 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 26 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 : 1521880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521880 -13.468762 -13.468762 10.802436 -5.1836969 5.4696088 32.121397 -13.468762 0 1521900 -13.469216 -13.469216 -0.67920454 -0.90556666 -0.89231101 -0.23973595 -13.469216 0 1522000 -13.469293 -13.469293 0.33937496 0.12373726 0.54113776 0.35324987 -13.469293 0 1522100 -13.469294 -13.469294 -0.063276137 -0.044373544 -0.025712831 -0.11974204 -13.469294 0 1522200 -13.469294 -13.469294 -0.013715696 0.012341499 -0.03794059 -0.015547998 -13.469294 0 1522300 -13.469294 -13.469294 -0.01433361 -0.0086172376 -0.021551734 -0.012831858 -13.469294 0 1522400 -13.469294 -13.469294 -0.0044697087 -0.0024406158 -0.0038449006 -0.0071236096 -13.469294 0 1522500 -13.469294 -13.469294 -0.00031745525 -0.00045539725 0.0011416878 -0.0016386563 -13.469294 0 1522586 -13.469294 -13.469294 -2.5312736e-09 2.9786926e-07 -1.5880866e-07 -1.4665443e-07 -13.469294 0 Loop time of 4.63998 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4687615057 -13.4692938778 -13.4692938778 Force two-norm initial, final = 0.109104 9.42204e-08 Force max component initial, final = 0.104176 2.69289e-08 Final line search alpha, max atom move = 0.5 1.34644e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4816 | 4.4816 | 4.4816 | 0.0 | 96.59 Neigh | 0.023408 | 0.023408 | 0.023408 | 0.0 | 0.50 Comm | 0.034565 | 0.034565 | 0.034565 | 0.0 | 0.74 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.02 Other | | 0.09946 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1522586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522586 -13.462566 -13.462566 10.371775 -4.6441639 4.8732759 30.886213 -13.462566 0 1522600 -13.462963 -13.462963 0.61422373 0.56314031 0.68678768 0.59274319 -13.462963 0 1522700 -13.463054 -13.463054 0.25294451 -0.17421207 1.2172066 -0.28416097 -13.463054 0 1522800 -13.463056 -13.463056 0.43581925 0.45623178 0.35144524 0.49978073 -13.463056 0 1522900 -13.463057 -13.463057 0.022232475 -0.070403605 0.16426852 -0.027167492 -13.463057 0 1523000 -13.463059 -13.463059 -0.0086081128 -0.0094069741 -0.053548513 0.037131149 -13.463059 0 1523100 -13.463059 -13.463059 -0.0072426231 -0.0038809767 -0.0084744208 -0.0093724718 -13.463059 0 1523200 -13.463059 -13.463059 -9.3316953e-05 -0.00016488517 -9.2563657e-05 -2.2502027e-05 -13.463059 0 1523292 -13.463059 -13.463059 -1.4852834e-08 5.9810436e-08 -2.5506948e-07 1.5070054e-07 -13.463059 0 Loop time of 4.64971 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4625663111 -13.4630590163 -13.4630590163 Force two-norm initial, final = 0.104581 3.11176e-08 Force max component initial, final = 0.100206 7.75417e-09 Final line search alpha, max atom move = 0.5 3.87708e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4803 | 4.4803 | 4.4803 | 0.0 | 96.36 Neigh | 0.034403 | 0.034403 | 0.034403 | 0.0 | 0.74 Comm | 0.035203 | 0.035203 | 0.035203 | 0.0 | 0.76 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.02 Other | | 0.09889 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 40 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 : 1523292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523292 -13.457136 -13.457136 9.2960842 -3.8606297 4.0814925 27.66739 -13.457136 0 1523300 -13.457405 -13.457405 -1.1630573 -0.84188071 -0.80281453 -1.8444768 -13.457405 0 1523400 -13.457523 -13.457523 0.19236822 0.10037694 -0.59680234 1.0735301 -13.457523 0 1523500 -13.457529 -13.457529 -0.0075750644 0.069812719 -0.0081362394 -0.084401673 -13.457529 0 1523600 -13.457529 -13.457529 0.13097937 0.12947051 0.0091563359 0.25431126 -13.457529 0 1523700 -13.457529 -13.457529 -0.0048225888 -0.0046656809 0.001908944 -0.011711029 -13.457529 0 1523800 -13.457529 -13.457529 -0.017191103 -0.0032549396 -0.035100602 -0.013217768 -13.457529 0 1523900 -13.457529 -13.457529 -0.00050294778 -0.0014787321 -0.00012632814 9.6216878e-05 -13.457529 0 1524000 -13.457529 -13.457529 -3.1952759e-05 5.5882637e-05 2.5121947e-05 -0.00017686286 -13.457529 0 1524100 -13.457529 -13.457529 -0.00016849781 0.00063860312 -0.00070203814 -0.00044205841 -13.457529 0 1524200 -13.457529 -13.457529 0.00050713863 0.00066401926 0.00035120411 0.00050619253 -13.457529 0 1524243 -13.457529 -13.457529 -0.00037835735 0.00020855087 -0.0010627028 -0.0002809201 -13.457529 0 Loop time of 6.14919 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 = -13.457136365 -13.4575294 -13.4575294 Force two-norm initial, final = 0.0934049 3.64587e-06 Force max component initial, final = 0.089794 3.44994e-06 Final line search alpha, max atom move = 1 3.44994e-06 Iterations, force evaluations = 951 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.962 | 5.962 | 5.962 | 0.0 | 96.96 Neigh | 0.010656 | 0.010656 | 0.010656 | 0.0 | 0.17 Comm | 0.044307 | 0.044307 | 0.044307 | 0.0 | 0.72 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.02 Other | | 0.1309 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1524243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524243 -13.452663 -13.452663 7.6492656 -3.3137729 3.229166 23.032404 -13.452663 0 1524300 -13.452925 -13.452925 -0.9191399 -1.3807945 -0.68741132 -0.6892139 -13.452925 0 1524400 -13.452934 -13.452934 -0.19418318 -0.40640686 -0.19964892 0.023506254 -13.452934 0 1524500 -13.452936 -13.452936 0.044828957 0.12443991 0.19535207 -0.18530511 -13.452936 0 1524600 -13.452937 -13.452937 0.01319289 -0.12345453 0.118658 0.044375208 -13.452937 0 1524700 -13.452937 -13.452937 0.0053477701 0.0098303753 0.0082567063 -0.0020437714 -13.452937 0 1524800 -13.452937 -13.452937 0.0089661504 -0.0091548823 -0.0043804535 0.040433787 -13.452937 0 1524900 -13.452937 -13.452937 -0.0061949805 -0.0061858718 -0.0055479997 -0.0068510701 -13.452937 0 1525000 -13.452937 -13.452937 -0.00011231845 0.00072496104 -0.0011195021 5.7585677e-05 -13.452937 0 1525100 -13.452937 -13.452937 0.00092825109 0.0017845112 0.0011707885 -0.0001705464 -13.452937 0 1525200 -13.452937 -13.452937 -0.00020560437 -0.00016246503 -0.00022411489 -0.00023023319 -13.452937 0 1525300 -13.452937 -13.452937 7.7864956e-06 8.2470569e-06 8.6363098e-06 6.4761201e-06 -13.452937 0 1525400 -13.452937 -13.452937 8.5707575e-08 6.0357338e-07 -2.1088853e-06 1.7624347e-06 -13.452937 0 1525500 -13.452937 -13.452937 4.9089383e-08 1.0408821e-07 2.74606e-08 1.571934e-08 -13.452937 0 Loop time of 8.07166 on 1 procs for 1257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4526630318 -13.4529372623 -13.4529372623 Force two-norm initial, final = 0.0777292 3.64644e-10 Force max component initial, final = 0.0747754 3.38035e-10 Final line search alpha, max atom move = 1 3.38035e-10 Iterations, force evaluations = 1257 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8198 | 7.8198 | 7.8198 | 0.0 | 96.88 Neigh | 0.020166 | 0.020166 | 0.020166 | 0.0 | 0.25 Comm | 0.058421 | 0.058421 | 0.058421 | 0.0 | 0.72 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.02 Other | | 0.1717 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1525500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525500 -13.449224 -13.449224 5.9449357 -2.5376213 2.5396823 17.832746 -13.449224 0 1525600 -13.449389 -13.449389 -0.13746106 -0.17025635 -0.19647396 -0.045652869 -13.449389 0 1525700 -13.449389 -13.449389 -0.015087229 -0.041795746 -0.040697948 0.037232009 -13.449389 0 1525800 -13.449389 -13.449389 -0.0033206192 0.026423671 0.026684348 -0.063069876 -13.449389 0 1525900 -13.449389 -13.449389 0.010554895 0.015837943 -0.0081570738 0.023983815 -13.449389 0 1526000 -13.449389 -13.449389 -2.9323536e-05 0.00035473777 0.0096499727 -0.010092681 -13.449389 0 1526100 -13.449389 -13.449389 -0.0017350963 -0.0016771213 -0.0017356249 -0.0017925428 -13.449389 0 1526200 -13.449389 -13.449389 3.6605925e-06 1.2514759e-05 -1.1679687e-05 1.0146705e-05 -13.449389 0 1526206 -13.449389 -13.449389 -5.3482023e-08 -1.4319822e-07 1.4041858e-08 -3.1289707e-08 -13.449389 0 Loop time of 4.57133 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4492239638 -13.4493891166 -13.4493891166 Force two-norm initial, final = 0.0601837 2.82517e-08 Force max component initial, final = 0.0579104 6.66128e-09 Final line search alpha, max atom move = 0.5 3.33064e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4301 | 4.4301 | 4.4301 | 0.0 | 96.91 Neigh | 0.0083263 | 0.0083263 | 0.0083263 | 0.0 | 0.18 Comm | 0.033367 | 0.033367 | 0.033367 | 0.0 | 0.73 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.02 Other | | 0.09866 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 1526206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526206 -13.446848 -13.446848 4.3798631 -1.4933284 1.857111 12.775807 -13.446848 0 1526300 -13.446924 -13.446924 0.47312248 0.14755215 0.70797259 0.56384271 -13.446924 0 1526400 -13.446928 -13.446928 -0.096429472 0.24762455 -0.368231 -0.16868196 -13.446928 0 1526500 -13.44693 -13.44693 -0.040349421 -0.11692209 0.1349183 -0.13904448 -13.44693 0 1526600 -13.44693 -13.44693 -0.033818734 -0.13168932 -0.05593595 0.086169068 -13.44693 0 1526700 -13.44693 -13.44693 0.02185021 0.015430816 0.02023717 0.029882643 -13.44693 0 1526800 -13.44693 -13.44693 3.1222311e-06 0.0015154679 -0.00090417857 -0.00060192264 -13.44693 0 1526900 -13.44693 -13.44693 -3.2107808e-05 -3.0791294e-05 -3.0067741e-05 -3.5464389e-05 -13.44693 0 1526912 -13.44693 -13.44693 7.8726328e-10 -6.708556e-07 -8.865401e-07 1.5597575e-06 -13.44693 0 Loop time of 4.45624 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4468483862 -13.4469301845 -13.4469301845 Force two-norm initial, final = 0.0429547 2.37648e-08 Force max component initial, final = 0.0414974 5.06627e-09 Final line search alpha, max atom move = 0.5 2.53313e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3184 | 4.3184 | 4.3184 | 0.0 | 96.91 Neigh | 0.0072858 | 0.0072858 | 0.0072858 | 0.0 | 0.16 Comm | 0.032678 | 0.032678 | 0.032678 | 0.0 | 0.73 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.02 Other | | 0.09701 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1526912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526912 -13.44555 -13.44555 2.1396243 -1.190343 0.90098984 6.708226 -13.44555 0 1527000 -13.445574 -13.445574 -0.0082557078 0.024426349 -0.012530471 -0.036663002 -13.445574 0 1527100 -13.445574 -13.445574 -0.055965258 -0.04947229 -0.035471424 -0.08295206 -13.445574 0 1527200 -13.445574 -13.445574 0.18712481 0.11666695 0.29300384 0.15170362 -13.445574 0 1527300 -13.445575 -13.445575 -0.060682045 -0.039982475 -0.05200502 -0.090058641 -13.445575 0 1527400 -13.445575 -13.445575 -0.0066406704 -0.0062928037 -0.005652053 -0.0079771546 -13.445575 0 1527500 -13.445575 -13.445575 -0.0010805398 5.3234679e-05 -0.0019160556 -0.0013787984 -13.445575 0 1527600 -13.445575 -13.445575 -0.00033103573 -0.00024690888 -0.0004492992 -0.00029689912 -13.445575 0 1527621 -13.445575 -13.445575 -9.2448535e-07 1.3092275e-05 3.2667678e-06 -1.9132499e-05 -13.445575 0 Loop time of 4.63898 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4455504063 -13.4455746099 -13.4455746099 Force two-norm initial, final = 0.0227397 3.82415e-07 Force max component initial, final = 0.0217927 1.10433e-07 Final line search alpha, max atom move = 0.5 5.52165e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4963 | 4.4963 | 4.4963 | 0.0 | 96.92 Neigh | 0.0071349 | 0.0071349 | 0.0071349 | 0.0 | 0.15 Comm | 0.034173 | 0.034173 | 0.034173 | 0.0 | 0.74 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.02 Other | | 0.1005 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1527621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527621 -13.44532 -13.44532 0.42358338 -0.18105935 0.17640242 1.2754071 -13.44532 0 1527700 -13.445321 -13.445321 0.0034221684 0.006504201 -0.01898619 0.022748494 -13.445321 0 1527800 -13.445321 -13.445321 -0.00026140542 0.0002883216 0.0024942086 -0.0035667465 -13.445321 0 1527900 -13.445321 -13.445321 -1.0915116e-05 -2.019657e-05 -1.3993299e-05 1.4445207e-06 -13.445321 0 1527993 -13.445321 -13.445321 1.5195411e-07 -5.0138615e-08 2.8100786e-07 2.2499308e-07 -13.445321 0 Loop time of 2.39081 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4453197686 -13.4453206603 -13.4453206603 Force two-norm initial, final = 0.00430341 2.11858e-09 Force max component initial, final = 0.00414369 9.12984e-10 Final line search alpha, max atom move = 0.5 4.56492e-10 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3222 | 2.3222 | 2.3222 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01713 | 0.01713 | 0.01713 | 0.0 | 0.72 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.02 Other | | 0.05102 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527993 -13.446164 -13.446164 -1.2873791 0.71763271 -0.53969573 -4.0400743 -13.446164 0 1528000 -13.44617 -13.44617 -0.1394298 -0.03804077 -0.6156573 0.23540867 -13.44617 0 1528100 -13.446173 -13.446173 -0.012675304 -0.049342407 -0.0010042608 0.012320757 -13.446173 0 1528200 -13.446173 -13.446173 -0.0071923274 -0.023991176 -0.0059487984 0.0083629921 -13.446173 0 1528300 -13.446173 -13.446173 -0.0084316734 -0.018704599 -0.0049663419 -0.0016240792 -13.446173 0 1528400 -13.446173 -13.446173 0.0060878023 0.0063529727 0.0064637016 0.0054467327 -13.446173 0 1528500 -13.446173 -13.446173 7.0850843e-05 -4.4579288e-05 -2.8643828e-05 0.00028577564 -13.446173 0 1528600 -13.446173 -13.446173 1.5545784e-06 2.1001133e-06 2.0705504e-06 4.9307158e-07 -13.446173 0 1528696 -13.446173 -13.446173 -4.4779823e-07 -4.5124552e-07 -4.5498467e-07 -4.3716448e-07 -13.446173 0 Loop time of 4.5216 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4461639109 -13.4461729652 -13.4461729652 Force two-norm initial, final = 0.0136934 4.37994e-09 Force max component initial, final = 0.0131261 1.47816e-09 Final line search alpha, max atom move = 0.5 7.39082e-10 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3881 | 4.3881 | 4.3881 | 0.0 | 97.05 Neigh | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.04 Comm | 0.032887 | 0.032887 | 0.032887 | 0.0 | 0.73 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.02 Other | | 0.09802 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1528696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528696 -13.448085 -13.448085 -3.1551123 1.2684924 -1.3117532 -9.422076 -13.448085 0 1528700 -13.448105 -13.448105 -3.7827424 -4.3582537 5.7179727 -12.707946 -13.448105 0 1528800 -13.448134 -13.448134 0.024274591 0.019799388 0.048097467 0.004926917 -13.448134 0 1528900 -13.448134 -13.448134 -0.0031504197 -0.014939538 0.0048337856 0.0006544934 -13.448134 0 1529000 -13.448134 -13.448134 0.0002276475 0.00033847662 0.00017979568 0.0001646702 -13.448134 0 1529071 -13.448134 -13.448134 -3.130489e-05 1.1147811e-05 -6.4542169e-05 -4.0520312e-05 -13.448134 0 Loop time of 2.45593 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4480854964 -13.4481341714 -13.4481341714 Force two-norm initial, final = 0.0317356 3.1753e-07 Force max component initial, final = 0.0306105 2.09661e-07 Final line search alpha, max atom move = 0.5 1.04831e-07 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.377 | 2.377 | 2.377 | 0.0 | 96.79 Neigh | 0.007585 | 0.007585 | 0.007585 | 0.0 | 0.31 Comm | 0.018127 | 0.018127 | 0.018127 | 0.0 | 0.74 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.02 Other | | 0.05274 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529071 -13.451075 -13.451075 -4.8076661 2.0032964 -1.8969227 -14.529372 -13.451075 0 1529100 -13.451182 -13.451182 2.5757967 2.3053278 3.0854042 2.3366581 -13.451182 0 1529200 -13.451192 -13.451192 -0.1491249 -0.30571029 -0.31159356 0.16992915 -13.451192 0 1529300 -13.451192 -13.451192 0.047073721 0.037119611 0.040706632 0.063394922 -13.451192 0 1529400 -13.451192 -13.451192 -0.011462102 0.0029774322 -0.001335119 -0.03602862 -13.451192 0 1529500 -13.451192 -13.451192 0.0044482935 -0.0020831662 0.0042954414 0.011132605 -13.451192 0 1529600 -13.451192 -13.451192 0.0024338644 0.0024162465 -0.00043350778 0.0053188545 -13.451192 0 1529700 -13.451192 -13.451192 0.0032221501 0.0015786219 0.0036119677 0.0044758607 -13.451192 0 1529800 -13.451192 -13.451192 -0.00014684829 -0.00037427438 -0.00025838598 0.00019211548 -13.451192 0 1529900 -13.451192 -13.451192 -0.0010945295 -0.0014672322 -0.0010777919 -0.00073856457 -13.451192 0 1530000 -13.451192 -13.451192 6.5690402e-05 3.1254898e-05 -6.0427835e-07 0.00016642059 -13.451192 0 1530100 -13.451192 -13.451192 -2.712814e-05 2.2847721e-05 0.00010061038 -0.00020484252 -13.451192 0 1530133 -13.451192 -13.451192 -6.9576299e-08 7.6372594e-06 -3.7082789e-06 -4.1377094e-06 -13.451192 0 Loop time of 6.92329 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4510754494 -13.4511921725 -13.4511921725 Force two-norm initial, final = 0.0488946 5.07138e-08 Force max component initial, final = 0.0471972 2.48035e-08 Final line search alpha, max atom move = 0.5 1.24017e-08 Iterations, force evaluations = 1062 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7085 | 6.7085 | 6.7085 | 0.0 | 96.90 Neigh | 0.016336 | 0.016336 | 0.016336 | 0.0 | 0.24 Comm | 0.049754 | 0.049754 | 0.049754 | 0.0 | 0.72 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.02 Other | | 0.1473 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 1530133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530133 -13.45511 -13.45511 -6.2829494 2.6351943 -2.6775184 -18.806524 -13.45511 0 1530200 -13.455315 -13.455315 0.042449317 -0.048071209 0.027186856 0.1482323 -13.455315 0 1530300 -13.455316 -13.455316 -0.049758988 -0.08380161 0.026072553 -0.091547907 -13.455316 0 1530400 -13.455316 -13.455316 -0.062434245 -0.12764317 -0.0014795939 -0.05817997 -13.455316 0 1530500 -13.455316 -13.455316 0.00020627501 0.0027876738 -0.0012252847 -0.00094356414 -13.455316 0 1530600 -13.455316 -13.455316 1.5863062e-05 0.00035158538 0.0002021746 -0.00050617079 -13.455316 0 1530700 -13.455316 -13.455316 0.00018828156 0.00028390725 0.00033520219 -5.4264755e-05 -13.455316 0 1530800 -13.455316 -13.455316 -8.1455086e-05 -1.2243515e-05 7.6313559e-05 -0.0003084353 -13.455316 0 1530900 -13.455316 -13.455316 2.1689988e-06 6.7850705e-06 7.3591927e-06 -7.6372668e-06 -13.455316 0 1531000 -13.455316 -13.455316 6.7691462e-07 1.8385691e-07 1.2886393e-06 5.5824764e-07 -13.455316 0 1531100 -13.455316 -13.455316 1.9822046e-08 -1.804962e-08 5.0861119e-08 2.6654641e-08 -13.455316 0 1531194 -13.455316 -13.455316 3.3267627e-11 6.2819444e-09 -2.4936254e-09 -3.6885162e-09 -13.455316 0 Loop time of 6.86138 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4551096218 -13.4553164647 -13.4553164647 Force two-norm initial, final = 0.0634485 5.19059e-11 Force max component initial, final = 0.0610796 2.03965e-11 Final line search alpha, max atom move = 0.5 1.01982e-11 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6423 | 6.6423 | 6.6423 | 0.0 | 96.81 Neigh | 0.021286 | 0.021286 | 0.021286 | 0.0 | 0.31 Comm | 0.049949 | 0.049949 | 0.049949 | 0.0 | 0.73 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.02 Other | | 0.1465 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 1531194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531194 -13.460128 -13.460128 -7.62386 3.2867498 -3.3273187 -22.831011 -13.460128 0 1531200 -13.460335 -13.460335 -3.4157844 -3.257046 -2.8176305 -4.1726766 -13.460335 0 1531300 -13.460436 -13.460436 -0.0047867185 0.12964485 -0.23736894 0.093363939 -13.460436 0 1531400 -13.460438 -13.460438 0.18100181 0.14999326 0.36833012 0.024682059 -13.460438 0 1531500 -13.460439 -13.460439 0.026555376 0.14575179 -0.065391319 -0.00069434544 -13.460439 0 1531600 -13.460439 -13.460439 0.031795591 0.027442225 0.034397386 0.033547163 -13.460439 0 1531700 -13.460439 -13.460439 -0.027505496 -0.030028834 -0.029911363 -0.022576292 -13.460439 0 1531800 -13.460439 -13.460439 0.0067587758 0.0092931404 0.0073914198 0.0035917674 -13.460439 0 1531900 -13.460439 -13.460439 0.001983146 0.0017314055 0.0021624452 0.0020555873 -13.460439 0 1532000 -13.460439 -13.460439 -0.00036422837 -0.00025432225 -0.00036405745 -0.0004743054 -13.460439 0 1532100 -13.460439 -13.460439 8.7245083e-05 0.00011584403 7.6779215e-05 6.9112001e-05 -13.460439 0 1532200 -13.460439 -13.460439 -2.3136322e-06 -2.4632816e-06 -3.2802512e-06 -1.1973638e-06 -13.460439 0 1532300 -13.460439 -13.460439 4.1689336e-09 -1.8799309e-09 7.5261693e-09 6.8605624e-09 -13.460439 0 1532400 -13.460439 -13.460439 5.6229013e-09 1.1507752e-08 -4.3316322e-09 9.6925842e-09 -13.460439 0 1532418 -13.460439 -13.460439 7.1221101e-10 1.1892061e-09 2.1511691e-10 7.3231001e-10 -13.460439 0 Loop time of 7.71818 on 1 procs for 1224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4601280206 -13.4604390375 -13.4604390375 Force two-norm initial, final = 0.0771 4.9813e-12 Force max component initial, final = 0.0741317 3.85992e-12 Final line search alpha, max atom move = 1 3.85992e-12 Iterations, force evaluations = 1224 2445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4631 | 7.4631 | 7.4631 | 0.0 | 96.69 Neigh | 0.030288 | 0.030288 | 0.030288 | 0.0 | 0.39 Comm | 0.057797 | 0.057797 | 0.057797 | 0.0 | 0.75 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.02 Other | | 0.1655 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 34 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 : 1532418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532418 -13.465985 -13.465985 -8.7795475 3.6620926 -4.0312079 -25.969527 -13.465985 0 1532500 -13.466391 -13.466391 -0.020166244 0.38875747 -0.13647859 -0.31277762 -13.466391 0 1532600 -13.466396 -13.466396 0.023123969 0.0032373713 0.016418478 0.049716058 -13.466396 0 1532700 -13.466396 -13.466396 -0.023920726 -0.044285456 -0.031183027 0.0037063034 -13.466396 0 1532800 -13.466396 -13.466396 -0.0003043199 0.00038378609 -3.6637936e-05 -0.0012601078 -13.466396 0 1532900 -13.466396 -13.466396 -0.00037354301 -0.00035326285 -0.00036914601 -0.00039822015 -13.466396 0 1533000 -13.466396 -13.466396 -3.1223559e-06 -7.1794552e-06 -4.5093239e-06 2.3217113e-06 -13.466396 0 1533094 -13.466396 -13.466396 -1.0787654e-08 7.4129847e-08 6.4327058e-08 -1.7081987e-07 -13.466396 0 Loop time of 4.40272 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4659845754 -13.4663958559 -13.4663958559 Force two-norm initial, final = 0.087782 6.45816e-10 Force max component initial, final = 0.0842972 5.54502e-10 Final line search alpha, max atom move = 1 5.54502e-10 Iterations, force evaluations = 676 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2512 | 4.2512 | 4.2512 | 0.0 | 96.56 Neigh | 0.02378 | 0.02378 | 0.02378 | 0.0 | 0.54 Comm | 0.032987 | 0.032987 | 0.032987 | 0.0 | 0.75 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.02 Other | | 0.09389 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 1533094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533094 -13.472381 -13.472381 -9.3394805 4.1893661 -4.5853308 -27.622477 -13.472381 0 1533100 -13.472695 -13.472695 -5.2789741 -4.7155886 -4.2226001 -6.8987335 -13.472695 0 1533200 -13.47285 -13.47285 0.5058743 0.95675668 0.3472374 0.21362883 -13.47285 0 1533300 -13.472854 -13.472854 -0.049130087 -0.28777336 0.0025831424 0.13779996 -13.472854 0 1533400 -13.472855 -13.472855 0.036245865 -0.062757595 -0.01206835 0.18356354 -13.472855 0 1533500 -13.472856 -13.472856 0.12195041 -0.082551709 0.12545918 0.32294376 -13.472856 0 1533600 -13.472856 -13.472856 -0.023347799 -0.013601514 -0.015350366 -0.041091518 -13.472856 0 1533700 -13.472856 -13.472856 0.00065286928 -0.00012961025 0.00011536977 0.0019728483 -13.472856 0 1533800 -13.472856 -13.472856 -0.00038677025 -0.00041601534 -0.00060754068 -0.00013675473 -13.472856 0 1533900 -13.472856 -13.472856 3.8977978e-05 0.00017335505 4.5575197e-05 -0.00010199631 -13.472856 0 1534000 -13.472856 -13.472856 9.3093653e-05 8.9335993e-05 -2.2325483e-05 0.00021227045 -13.472856 0 1534100 -13.472856 -13.472856 -3.2289323e-05 -4.4244816e-05 -3.6650756e-05 -1.5972397e-05 -13.472856 0 1534165 -13.472856 -13.472856 6.0933442e-08 5.825102e-08 1.1057421e-07 1.39751e-08 -13.472856 0 Loop time of 6.87856 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4723814044 -13.4728562599 -13.4728562599 Force two-norm initial, final = 0.0936546 6.25403e-10 Force max component initial, final = 0.0896322 3.587e-10 Final line search alpha, max atom move = 0.5 1.7935e-10 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.648 | 6.648 | 6.648 | 0.0 | 96.65 Neigh | 0.030699 | 0.030699 | 0.030699 | 0.0 | 0.45 Comm | 0.05145 | 0.05145 | 0.05145 | 0.0 | 0.75 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.02 Other | | 0.147 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 34 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 : 1534165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534165 -13.478788 -13.478788 -9.3879942 4.3506378 -5.0553244 -27.459296 -13.478788 0 1534200 -13.479214 -13.479214 -4.2537589 -2.5266586 -4.4177673 -5.816851 -13.479214 0 1534300 -13.479251 -13.479251 0.15324144 -0.024750874 0.087067625 0.39740756 -13.479251 0 1534400 -13.479252 -13.479252 -0.0083456063 -0.0011667839 -0.0068515079 -0.017018527 -13.479252 0 1534500 -13.479252 -13.479252 0.00075119783 0.0015767525 0.0011022954 -0.00042545442 -13.479252 0 1534600 -13.479252 -13.479252 0.00017285693 0.00066649181 0.00076109265 -0.00090901368 -13.479252 0 1534700 -13.479252 -13.479252 -0.00011657368 -0.00015309262 -0.00010634986 -9.0278564e-05 -13.479252 0 1534764 -13.479252 -13.479252 -1.003696e-05 -1.2813431e-05 -1.643143e-05 -8.6601854e-07 -13.479252 0 Loop time of 3.86849 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4787881446 -13.4792524515 -13.4792524515 Force two-norm initial, final = 0.0934044 9.39569e-08 Force max component initial, final = 0.0890711 5.32857e-08 Final line search alpha, max atom move = 1 5.32857e-08 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7233 | 3.7233 | 3.7233 | 0.0 | 96.25 Neigh | 0.032171 | 0.032171 | 0.032171 | 0.0 | 0.83 Comm | 0.029765 | 0.029765 | 0.029765 | 0.0 | 0.77 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.02 Other | | 0.08247 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 1534764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534764 -13.48434 -13.48434 -7.7404484 4.692006 -5.0778879 -22.835463 -13.48434 0 1534800 -13.484647 -13.484647 -6.0323998 -5.7246735 -3.8950474 -8.4774786 -13.484647 0 1534900 -13.484672 -13.484672 -0.024505436 -0.074978055 0.014879633 -0.013417887 -13.484672 0 1535000 -13.484672 -13.484672 0.082253119 0.018938629 0.066972378 0.16084835 -13.484672 0 1535100 -13.484672 -13.484672 0.00073666862 0.0047272995 -0.0036556671 0.0011383734 -13.484672 0 1535200 -13.484672 -13.484672 -0.00097059187 -0.00074884028 -0.001222784 -0.0009401513 -13.484672 0 1535300 -13.484672 -13.484672 -0.00016756134 0.00055263925 -0.00046630185 -0.00058902141 -13.484672 0 1535400 -13.484672 -13.484672 0.00078450441 0.00061567502 0.0010265461 0.00071129213 -13.484672 0 1535470 -13.484672 -13.484672 -2.0692178e-07 -2.1449409e-07 -2.6367543e-07 -1.4259582e-07 -13.484672 0 Loop time of 4.60064 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.484340207 -13.4846721141 -13.4846721141 Force two-norm initial, final = 0.0788738 4.17776e-08 Force max component initial, final = 0.0740469 8.5678e-09 Final line search alpha, max atom move = 0.5 4.2839e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4457 | 4.4457 | 4.4457 | 0.0 | 96.63 Neigh | 0.021277 | 0.021277 | 0.021277 | 0.0 | 0.46 Comm | 0.034244 | 0.034244 | 0.034244 | 0.0 | 0.74 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.02 Other | | 0.09846 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535470 -13.487832 -13.487832 -4.8027879 4.6256481 -4.6940254 -14.339986 -13.487832 0 1535500 -13.487947 -13.487947 0.19024424 -0.28882288 0.84433279 0.015222815 -13.487947 0 1535600 -13.48796 -13.48796 -0.077176465 -0.2337758 -0.023821892 0.026068299 -13.48796 0 1535700 -13.487961 -13.487961 0.0068617827 -0.017575652 0.070323828 -0.032162828 -13.487961 0 1535800 -13.487961 -13.487961 0.013242041 -0.0060738293 0.00044832096 0.045351632 -13.487961 0 1535900 -13.487961 -13.487961 0.012384241 0.0075571281 0.0027222061 0.02687339 -13.487961 0 1536000 -13.487961 -13.487961 0.010899159 0.017136878 0.0050549687 0.01050563 -13.487961 0 1536100 -13.487961 -13.487961 -0.0012274256 0.00055578949 -0.0033375505 -0.00090051575 -13.487961 0 1536200 -13.487961 -13.487961 -0.00031568886 -0.00043141672 -0.00047222092 -4.3428958e-05 -13.487961 0 1536300 -13.487961 -13.487961 -9.640991e-06 -3.969841e-06 1.1800991e-05 -3.6754123e-05 -13.487961 0 1536400 -13.487961 -13.487961 -1.4709381e-07 -1.6230208e-07 -7.6116728e-07 4.8218793e-07 -13.487961 0 1536481 -13.487961 -13.487961 4.150584e-08 7.0174265e-08 9.2134417e-08 -3.7791162e-08 -13.487961 0 Loop time of 6.46286 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4878320029 -13.4879606981 -13.4879606981 Force two-norm initial, final = 0.0520525 4.67262e-10 Force max component initial, final = 0.0464864 2.98657e-10 Final line search alpha, max atom move = 1 2.98657e-10 Iterations, force evaluations = 1011 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2602 | 6.2602 | 6.2602 | 0.0 | 96.86 Neigh | 0.014635 | 0.014635 | 0.014635 | 0.0 | 0.23 Comm | 0.047427 | 0.047427 | 0.047427 | 0.0 | 0.73 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.02 Other | | 0.1393 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 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 : 1536481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536481 -13.488085 -13.488085 0.0016971749 4.3500425 -3.6959935 -0.64895747 -13.488085 0 1536500 -13.488086 -13.488086 -0.049828642 -0.048098343 -0.10292951 0.0015419236 -13.488086 0 1536600 -13.488086 -13.488086 -0.033773346 -0.00088577553 -0.058299456 -0.042134807 -13.488086 0 1536700 -13.488086 -13.488086 -0.02047221 -0.011893654 -0.016303104 -0.033219872 -13.488086 0 1536800 -13.488087 -13.488087 -0.0073744436 -0.0061613943 -0.0043431663 -0.01161877 -13.488087 0 1536900 -13.488087 -13.488087 0.00013295829 -0.00057694681 0.00038163198 0.00059418969 -13.488087 0 1537000 -13.488087 -13.488087 -0.0002284296 -0.00042571555 0.000385766 -0.00064533925 -13.488087 0 1537100 -13.488087 -13.488087 0.00012888351 0.00012146419 0.00010464329 0.00016054305 -13.488087 0 1537111 -13.488087 -13.488087 7.9874783e-05 0.00014530119 5.4167968e-05 4.0155193e-05 -13.488087 0 Loop time of 4.00009 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4880848989 -13.4880865087 -13.4880865087 Force two-norm initial, final = 0.0186282 5.35198e-07 Force max component initial, final = 0.0140993 4.70901e-07 Final line search alpha, max atom move = 1 4.70901e-07 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8859 | 3.8859 | 3.8859 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028366 | 0.028366 | 0.028366 | 0.0 | 0.71 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.02 Other | | 0.085 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537111 -13.484547 -13.484547 5.3482091 3.3032929 -2.4327425 15.174077 -13.484547 0 1537200 -13.484677 -13.484677 -0.096633923 -0.083180324 -0.07948876 -0.12723268 -13.484677 0 1537300 -13.484678 -13.484678 0.0082733236 -0.095906253 0.047164534 0.07356169 -13.484678 0 1537400 -13.484678 -13.484678 0.0017288583 0.0011440883 0.0027009096 0.0013415771 -13.484678 0 1537466 -13.484678 -13.484678 1.9650704e-07 -1.503034e-06 4.1188683e-06 -2.0263132e-06 -13.484678 0 Loop time of 2.32988 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4845465431 -13.4846783899 -13.4846783899 Force two-norm initial, final = 0.0519884 2.76203e-07 Force max component initial, final = 0.049182 5.7226e-08 Final line search alpha, max atom move = 0.5 2.8613e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.249 | 2.249 | 2.249 | 0.0 | 96.53 Neigh | 0.014003 | 0.014003 | 0.014003 | 0.0 | 0.60 Comm | 0.017231 | 0.017231 | 0.017231 | 0.0 | 0.74 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.02 Other | | 0.04922 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 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 : 1537466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537466 -13.477832 -13.477832 10.568703 2.2290179 -0.78128842 30.258378 -13.477832 0 1537500 -13.47828 -13.47828 1.1551936 1.0086781 4.3960553 -1.9391526 -13.47828 0 1537600 -13.47832 -13.47832 0.034229418 -0.14751548 0.083611469 0.16659226 -13.47832 0 1537700 -13.478321 -13.478321 0.017952543 0.10871856 -0.021202239 -0.033658691 -13.478321 0 1537800 -13.478322 -13.478322 -0.018364857 0.012792171 -0.037288981 -0.030597761 -13.478322 0 1537900 -13.478322 -13.478322 -0.0022602151 -0.008112632 -0.020632819 0.021964805 -13.478322 0 1538000 -13.478322 -13.478322 0.00060289262 0.0006812372 0.00046261662 0.00066482405 -13.478322 0 1538100 -13.478322 -13.478322 -5.3044129e-05 -0.0002141432 0.00017086863 -0.00011585781 -13.478322 0 1538177 -13.478322 -13.478322 -4.3183356e-08 3.3970984e-06 -1.6450191e-05 1.2923542e-05 -13.478322 0 Loop time of 4.63578 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4778324148 -13.4783215756 -13.4783215756 Force two-norm initial, final = 0.100476 7.91706e-08 Force max component initial, final = 0.0980898 5.33449e-08 Final line search alpha, max atom move = 0.5 2.66725e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4726 | 4.4726 | 4.4726 | 0.0 | 96.48 Neigh | 0.028482 | 0.028482 | 0.028482 | 0.0 | 0.61 Comm | 0.034819 | 0.034819 | 0.034819 | 0.0 | 0.75 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.02 Other | | 0.09899 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538177 -13.469317 -13.469317 13.840413 0.69681039 0.34374915 40.480678 -13.469317 0 1538200 -13.470069 -13.470069 0.65790102 1.4594122 0.12791383 0.38637699 -13.470069 0 1538300 -13.470144 -13.470144 -0.035906996 0.42600393 -0.69546313 0.16173821 -13.470144 0 1538400 -13.470149 -13.470149 0.36070675 -0.47823211 1.05297 0.50738241 -13.470149 0 1538500 -13.470155 -13.470155 0.015976568 -0.0012504963 0.093137794 -0.043957594 -13.470155 0 1538600 -13.470155 -13.470155 -0.011958769 0.0040114705 -0.017270476 -0.022617301 -13.470155 0 1538700 -13.470155 -13.470155 -0.0014430559 -0.0019917343 0.0040865892 -0.0064240226 -13.470155 0 1538800 -13.470155 -13.470155 0.00018225499 0.00032277548 0.00045933232 -0.00023534283 -13.470155 0 1538883 -13.470155 -13.470155 4.1152517e-10 7.738238e-09 -4.528757e-07 4.4637204e-07 -13.470155 0 Loop time of 4.61934 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4693169828 -13.4701553896 -13.4701553896 Force two-norm initial, final = 0.134057 2.23839e-08 Force max component initial, final = 0.131271 3.78977e-09 Final line search alpha, max atom move = 0.5 1.89489e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4559 | 4.4559 | 4.4559 | 0.0 | 96.46 Neigh | 0.029677 | 0.029677 | 0.029677 | 0.0 | 0.64 Comm | 0.034683 | 0.034683 | 0.034683 | 0.0 | 0.75 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.02 Other | | 0.09811 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 31 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 : 1538883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538883 -13.460324 -13.460324 15.059697 -0.97140842 1.0863328 45.064167 -13.460324 0 1538900 -13.461211 -13.461211 2.7450203 14.839841 2.0513525 -8.6561325 -13.461211 0 1539000 -13.461326 -13.461326 0.021214226 -0.25602924 -0.29517136 0.61484329 -13.461326 0 1539100 -13.461333 -13.461333 0.054023294 0.23308806 -0.054615438 -0.016402743 -13.461333 0 1539200 -13.461333 -13.461333 0.015670134 0.0096329564 0.017488771 0.019888673 -13.461333 0 1539300 -13.461333 -13.461333 0.012165484 0.0064300979 0.016399052 0.013667302 -13.461333 0 1539400 -13.461333 -13.461333 -0.001738626 -0.0026944072 0.0021195637 -0.0046410346 -13.461333 0 1539500 -13.461333 -13.461333 -0.00033623305 -0.00064240513 -0.00098117283 0.00061487882 -13.461333 0 1539597 -13.461333 -13.461333 -6.919918e-08 -4.3193189e-08 2.6417626e-07 -4.2858061e-07 -13.461333 0 Loop time of 4.68493 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4603238145 -13.4613331705 -13.4613331705 Force two-norm initial, final = 0.149295 9.20111e-09 Force max component initial, final = 0.146199 1.86711e-09 Final line search alpha, max atom move = 0.5 9.33557e-10 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5227 | 4.5227 | 4.5227 | 0.0 | 96.54 Neigh | 0.026713 | 0.026713 | 0.026713 | 0.0 | 0.57 Comm | 0.034958 | 0.034958 | 0.034958 | 0.0 | 0.75 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.02 Other | | 0.09964 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539597 -13.451705 -13.451705 14.877929 -2.0883364 1.582251 45.139873 -13.451705 0 1539600 -13.451781 -13.451781 10.273846 6.2088953 4.7800635 19.83258 -13.451781 0 1539700 -13.452702 -13.452702 -0.21232085 -0.28854141 1.3926962 -1.7411174 -13.452702 0 1539800 -13.452705 -13.452705 -0.0026141744 -0.00010175145 0.016173117 -0.023913888 -13.452705 0 1539900 -13.452705 -13.452705 0.01007663 0.018942976 0.0047385557 0.0065483575 -13.452705 0 1539994 -13.452705 -13.452705 0.00062652505 -0.00067245322 0.0014049285 0.0011470999 -13.452705 0 Loop time of 2.66274 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4517049793 -13.4527050832 -13.4527050832 Force two-norm initial, final = 0.149719 7.04694e-06 Force max component initial, final = 0.146517 4.5622e-06 Final line search alpha, max atom move = 1 4.5622e-06 Iterations, force evaluations = 397 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5513 | 2.5513 | 2.5513 | 0.0 | 95.82 Neigh | 0.033235 | 0.033235 | 0.033235 | 0.0 | 1.25 Comm | 0.021074 | 0.021074 | 0.021074 | 0.0 | 0.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.02 Other | | 0.05657 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 1539994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539994 -13.443918 -13.443918 13.989541 -2.2346689 1.5959479 42.607343 -13.443918 0 1540000 -13.444503 -13.444503 -7.8614071 -13.194508 -12.627418 2.2377046 -13.444503 0 1540100 -13.444772 -13.444772 -0.73689489 -1.6259462 0.84738542 -1.4321239 -13.444772 0 1540200 -13.444785 -13.444785 0.046324916 0.34404443 -0.37434399 0.1692743 -13.444785 0 1540300 -13.444787 -13.444787 -0.014344773 0.26792012 -0.15398161 -0.15697283 -13.444787 0 1540400 -13.444789 -13.444789 0.055648632 -0.000783022 0.059535145 0.10819377 -13.444789 0 1540500 -13.444789 -13.444789 0.018011113 0.034630673 0.0099236904 0.0094789746 -13.444789 0 1540600 -13.444789 -13.444789 0.0039314655 -0.011470486 0.02325262 1.2262574e-05 -13.444789 0 1540700 -13.444789 -13.444789 0.022172137 0.019326904 0.021337632 0.025851876 -13.444789 0 1540800 -13.444789 -13.444789 -6.8533349e-05 -0.00014717857 -0.0006067808 0.00054835933 -13.444789 0 1540900 -13.444789 -13.444789 1.932921e-05 1.4904344e-05 3.426652e-05 8.8167648e-06 -13.444789 0 1541000 -13.444789 -13.444789 -1.5634151e-07 -6.223154e-07 2.2322029e-08 1.3096884e-07 -13.444789 0 1541100 -13.444789 -13.444789 4.739669e-08 4.4946451e-08 6.5535631e-08 3.1707987e-08 -13.444789 0 1541144 -13.444789 -13.444789 -4.4714458e-10 -4.1898306e-10 -1.3248884e-10 -7.8996183e-10 -13.444789 0 Loop time of 7.47151 on 1 procs for 1150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4439178194 -13.4447893921 -13.4447893921 Force two-norm initial, final = 0.141334 4.40546e-12 Force max component initial, final = 0.138367 2.56531e-12 Final line search alpha, max atom move = 0.5 1.28266e-12 Iterations, force evaluations = 1150 2297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2121 | 7.2121 | 7.2121 | 0.0 | 96.53 Neigh | 0.04041 | 0.04041 | 0.04041 | 0.0 | 0.54 Comm | 0.056637 | 0.056637 | 0.056637 | 0.0 | 0.76 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.02 Other | | 0.1609 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1541144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541144 -13.437138 -13.437138 12.312201 -2.4973916 1.5240441 37.909951 -13.437138 0 1541200 -13.437809 -13.437809 1.6722584 3.980527 3.5339986 -2.4977504 -13.437809 0 1541300 -13.437828 -13.437828 0.1144202 0.15608211 0.074455309 0.11272318 -13.437828 0 1541400 -13.437829 -13.437829 0.18840285 0.15179846 0.4588201 -0.045410018 -13.437829 0 1541500 -13.43783 -13.43783 -0.18514892 -0.61645754 -0.55320755 0.61421832 -13.43783 0 1541600 -13.43783 -13.43783 -0.035195034 -0.022539458 -0.029517615 -0.053528029 -13.43783 0 1541700 -13.43783 -13.43783 -0.00011269535 0.0027056946 0.0066702083 -0.009713989 -13.43783 0 1541800 -13.43783 -13.43783 0.0013828331 0.0039506356 0.0014631448 -0.001265281 -13.43783 0 1541802 -13.43783 -13.43783 -0.00055618932 -0.00054374885 -0.00054433989 -0.00058047922 -13.43783 0 Loop time of 4.19454 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 = -13.4371378954 -13.4378303566 -13.4378303566 Force two-norm initial, final = 0.125872 4.12734e-06 Force max component initial, final = 0.123172 1.88599e-06 Final line search alpha, max atom move = 1 1.88599e-06 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0451 | 4.0451 | 4.0451 | 0.0 | 96.44 Neigh | 0.027381 | 0.027381 | 0.027381 | 0.0 | 0.65 Comm | 0.032071 | 0.032071 | 0.032071 | 0.0 | 0.76 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.02 Other | | 0.0891 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1541802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541802 -13.431422 -13.431422 10.236214 -2.8137935 1.2132281 32.309209 -13.431422 0 1541900 -13.431921 -13.431921 -0.11641268 0.40257915 -0.62829534 -0.12352185 -13.431921 0 1542000 -13.43193 -13.43193 0.071898551 -0.095655878 0.12096134 0.19039019 -13.43193 0 1542100 -13.43193 -13.43193 -0.011830844 -0.0020695516 0.00090526641 -0.034328248 -13.43193 0 1542200 -13.43193 -13.43193 -0.0014421821 -0.0012299871 0.0015237669 -0.0046203261 -13.43193 0 1542300 -13.43193 -13.43193 -6.5776312e-06 -0.00015855627 8.8580671e-05 5.0242704e-05 -13.43193 0 1542309 -13.43193 -13.43193 8.0750264e-06 -4.1693138e-06 1.9550902e-05 8.8434907e-06 -13.43193 0 Loop time of 3.34793 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4314221632 -13.4319299402 -13.4319299402 Force two-norm initial, final = 0.107447 1.82321e-07 Force max component initial, final = 0.105022 6.35728e-08 Final line search alpha, max atom move = 0.5 3.17864e-08 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2248 | 3.2248 | 3.2248 | 0.0 | 96.32 Neigh | 0.025521 | 0.025521 | 0.025521 | 0.0 | 0.76 Comm | 0.025239 | 0.025239 | 0.025239 | 0.0 | 0.75 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.02 Other | | 0.07172 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542309 -13.426765 -13.426765 8.3863384 -2.4082057 1.0000368 26.567184 -13.426765 0 1542400 -13.427108 -13.427108 -0.36438693 -0.68345055 -0.8694129 0.45970266 -13.427108 0 1542500 -13.42711 -13.42711 -0.047273847 -0.12483876 0.20633306 -0.22331585 -13.42711 0 1542600 -13.42711 -13.42711 -0.017305375 -0.090231313 -0.010870354 0.049185541 -13.42711 0 1542700 -13.42711 -13.42711 7.1934592e-05 -0.0067633308 -0.00010660439 0.007085739 -13.42711 0 1542800 -13.42711 -13.42711 0.0060959478 0.0046175112 0.0035694655 0.010100867 -13.42711 0 1542900 -13.42711 -13.42711 -0.00038008194 -0.00063930076 -0.00012625632 -0.00037468873 -13.42711 0 1543000 -13.42711 -13.42711 2.0737571e-05 -3.36443e-05 8.4031043e-05 1.182597e-05 -13.42711 0 1543020 -13.42711 -13.42711 5.0190865e-08 9.7402524e-06 -6.993851e-06 -2.5958288e-06 -13.42711 0 Loop time of 4.5801 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4267646116 -13.4271102727 -13.4271102727 Force two-norm initial, final = 0.0883787 9.65517e-08 Force max component initial, final = 0.086391 3.16848e-08 Final line search alpha, max atom move = 0.5 1.58424e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4275 | 4.4275 | 4.4275 | 0.0 | 96.67 Neigh | 0.019698 | 0.019698 | 0.019698 | 0.0 | 0.43 Comm | 0.033885 | 0.033885 | 0.033885 | 0.0 | 0.74 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.02 Other | | 0.09814 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 1543020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543020 -13.423145 -13.423145 6.4508607 -2.0854619 0.83344768 20.604596 -13.423145 0 1543100 -13.423357 -13.423357 -0.0081492167 -0.023290974 0.0022384589 -0.0033951357 -13.423357 0 1543200 -13.423357 -13.423357 0.022671686 -0.011215603 0.070545433 0.008685229 -13.423357 0 1543300 -13.423357 -13.423357 0.0019175137 0.0060038197 0.000883062 -0.0011343407 -13.423357 0 1543400 -13.423357 -13.423357 -0.00011594456 -9.8166039e-05 -0.00013310597 -0.00011656167 -13.423357 0 1543500 -13.423357 -13.423357 -4.4015257e-06 -2.8668192e-06 -2.5331177e-05 1.4993418e-05 -13.423357 0 1543600 -13.423357 -13.423357 9.1290203e-10 -3.172265e-08 8.6862395e-10 3.3592732e-08 -13.423357 0 1543700 -13.423357 -13.423357 1.0297904e-08 8.7055467e-09 1.0672162e-08 1.1516004e-08 -13.423357 0 1543754 -13.423357 -13.423357 3.6831015e-10 2.7498093e-10 2.0323373e-10 6.2671578e-10 -13.423357 0 Loop time of 4.82709 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4231453802 -13.4233574624 -13.4233574624 Force two-norm initial, final = 0.0686329 2.33171e-12 Force max component initial, final = 0.0670238 2.03861e-12 Final line search alpha, max atom move = 1 2.03861e-12 Iterations, force evaluations = 734 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6753 | 4.6753 | 4.6753 | 0.0 | 96.85 Neigh | 0.01368 | 0.01368 | 0.01368 | 0.0 | 0.28 Comm | 0.034829 | 0.034829 | 0.034829 | 0.0 | 0.72 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.02 Other | | 0.1023 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 1543754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543754 -13.420526 -13.420526 4.7167385 -1.4624256 0.6153643 14.997277 -13.420526 0 1543800 -13.420634 -13.420634 -0.21378868 -0.34877083 -0.022186233 -0.27040898 -13.420634 0 1543900 -13.420639 -13.420639 0.0011704689 0.012934516 -0.00068445327 -0.0087386564 -13.420639 0 1544000 -13.420639 -13.420639 -0.00056457372 0.0048110916 -0.0011872288 -0.0053175839 -13.420639 0 1544100 -13.420639 -13.420639 -0.014247792 -0.021138556 -0.013062301 -0.0085425197 -13.420639 0 1544200 -13.420639 -13.420639 0.0028174547 -0.0034090656 -0.0070895451 0.018950975 -13.420639 0 1544300 -13.420639 -13.420639 0.00029482746 0.0020873823 0.0019226735 -0.0031255734 -13.420639 0 1544400 -13.420639 -13.420639 -9.7378235e-05 -0.00025872536 -0.00017537059 0.00014196124 -13.420639 0 1544500 -13.420639 -13.420639 -4.8301517e-05 1.8104903e-05 -6.287371e-05 -0.00010013574 -13.420639 0 1544564 -13.420639 -13.420639 -1.0734521e-05 -1.3008217e-05 -2.7901779e-06 -1.6405169e-05 -13.420639 0 Loop time of 5.13619 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 = -13.4205255174 -13.4206387664 -13.4206387664 Force two-norm initial, final = 0.0499291 6.90431e-08 Force max component initial, final = 0.0487965 5.33775e-08 Final line search alpha, max atom move = 1 5.33775e-08 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9749 | 4.9749 | 4.9749 | 0.0 | 96.86 Neigh | 0.011947 | 0.011947 | 0.011947 | 0.0 | 0.23 Comm | 0.037833 | 0.037833 | 0.037833 | 0.0 | 0.74 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.02 Other | | 0.1105 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 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 : 1544564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544564 -13.418891 -13.418891 2.8999582 -0.98534815 0.33052572 9.3546971 -13.418891 0 1544600 -13.418933 -13.418933 -0.61654002 -1.1716434 -1.2440525 0.56607587 -13.418933 0 1544700 -13.418936 -13.418936 -0.029116904 -0.0003852574 -0.067705188 -0.019260267 -13.418936 0 1544800 -13.418936 -13.418936 -0.017334539 -0.02933466 0.0057771706 -0.028446129 -13.418936 0 1544900 -13.418936 -13.418936 -0.0015348889 0.00041188076 -0.0027388597 -0.0022776879 -13.418936 0 1545000 -13.418936 -13.418936 0.00020444773 0.00067807951 0.00045385186 -0.00051858818 -13.418936 0 1545100 -13.418936 -13.418936 -0.00016786119 1.2787384e-05 5.3972376e-05 -0.00057034333 -13.418936 0 1545200 -13.418936 -13.418936 -0.00038486834 -0.00039587046 -0.00032648195 -0.00043225261 -13.418936 0 1545300 -13.418936 -13.418936 1.948583e-05 4.8001556e-05 -8.9819382e-06 1.9437873e-05 -13.418936 0 1545400 -13.418936 -13.418936 2.2805784e-06 -9.9959188e-07 5.6463169e-06 2.1950103e-06 -13.418936 0 1545500 -13.418936 -13.418936 2.6162485e-08 5.3326914e-08 -1.7574999e-09 2.6918042e-08 -13.418936 0 1545566 -13.418936 -13.418936 4.888377e-08 9.5281671e-08 1.592243e-09 4.9777397e-08 -13.418936 0 Loop time of 6.64865 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4188911044 -13.4189357441 -13.4189357441 Force two-norm initial, final = 0.0311628 3.50414e-10 Force max component initial, final = 0.0304433 3.10119e-10 Final line search alpha, max atom move = 1 3.10119e-10 Iterations, force evaluations = 1002 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4469 | 6.4469 | 6.4469 | 0.0 | 96.97 Neigh | 0.0083368 | 0.0083368 | 0.0083368 | 0.0 | 0.13 Comm | 0.048325 | 0.048325 | 0.048325 | 0.0 | 0.73 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.02 Other | | 0.1437 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1545566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545566 -13.418218 -13.418218 1.218379 -0.40399153 0.15924045 3.899888 -13.418218 0 1545600 -13.418225 -13.418225 0.0076629668 0.0080068011 0.18323145 -0.16824935 -13.418225 0 1545700 -13.418225 -13.418225 -0.010120444 -0.0051189223 -0.0082316588 -0.017010751 -13.418225 0 1545800 -13.418225 -13.418225 -0.0037821129 0.0021073816 0.0058476477 -0.019301368 -13.418225 0 1545900 -13.418225 -13.418225 -0.00060594391 -0.00054994961 -0.0011404576 -0.0001274245 -13.418225 0 1546000 -13.418225 -13.418225 -3.9928371e-06 -9.5195998e-06 2.2691914e-06 -4.7281028e-06 -13.418225 0 1546100 -13.418225 -13.418225 -2.2626202e-06 7.6932597e-06 -1.011749e-05 -4.3636301e-06 -13.418225 0 1546200 -13.418225 -13.418225 4.0204239e-09 1.7920745e-09 6.2850948e-09 3.9841024e-09 -13.418225 0 1546270 -13.418225 -13.418225 1.3285569e-11 -1.2674412e-11 -8.7220942e-12 6.1253213e-11 -13.418225 0 Loop time of 4.56589 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4182175417 -13.418225437 -13.418225437 Force two-norm initial, final = 0.0129924 8.61565e-13 Force max component initial, final = 0.0126931 2.40453e-13 Final line search alpha, max atom move = 0.5 1.20227e-13 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4303 | 4.4303 | 4.4303 | 0.0 | 97.03 Neigh | 0.0031426 | 0.0031426 | 0.0031426 | 0.0 | 0.07 Comm | 0.033114 | 0.033114 | 0.033114 | 0.0 | 0.73 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.02 Other | | 0.09847 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546270 -13.418494 -13.418494 -0.30366373 0.37877251 0.020660352 -1.310424 -13.418494 0 1546300 -13.418495 -13.418495 0.016723439 0.047967153 -0.0053965926 0.0075997576 -13.418495 0 1546400 -13.418495 -13.418495 0.00013543714 0.00070795941 -0.00013946358 -0.00016218442 -13.418495 0 1546500 -13.418495 -13.418495 3.758297e-06 -1.1294458e-05 1.205278e-05 1.0516569e-05 -13.418495 0 1546600 -13.418495 -13.418495 -1.6637791e-06 3.2633691e-07 -2.7279018e-06 -2.5897724e-06 -13.418495 0 1546700 -13.418495 -13.418495 1.1783717e-07 -3.9195357e-07 -1.0147858e-07 8.4694366e-07 -13.418495 0 1546800 -13.418495 -13.418495 2.5353588e-09 1.5987199e-09 3.6419302e-09 2.3654263e-09 -13.418495 0 1546818 -13.418495 -13.418495 3.817785e-10 6.5439984e-10 -1.9622913e-10 6.8716478e-10 -13.418495 0 Loop time of 3.50025 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4184936597 -13.4184946266 -13.4184946266 Force two-norm initial, final = 0.00451921 3.16099e-12 Force max component initial, final = 0.00426529 2.23666e-12 Final line search alpha, max atom move = 1 2.23666e-12 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.398 | 3.398 | 3.398 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025203 | 0.025203 | 0.025203 | 0.0 | 0.72 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.02 Other | | 0.07634 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546818 -13.419726 -13.419726 -2.1365175 0.58680394 -0.26375132 -6.732605 -13.419726 0 1546900 -13.419749 -13.419749 -0.10337317 -0.18962603 0.031067442 -0.15156091 -13.419749 0 1547000 -13.419749 -13.419749 -0.012709646 -0.0012354323 -0.0058794026 -0.031014102 -13.419749 0 1547100 -13.419749 -13.419749 -0.0026736351 0.0021269367 -0.0089341065 -0.0012137356 -13.419749 0 1547200 -13.419749 -13.419749 0.0046567278 0.0076522687 0.0031323251 0.0031855895 -13.419749 0 1547300 -13.419749 -13.419749 0.0006561769 0.00078887305 0.00076602675 0.00041363089 -13.419749 0 1547400 -13.419749 -13.419749 2.6609609e-05 2.2549179e-05 2.5977216e-05 3.1302431e-05 -13.419749 0 1547500 -13.419749 -13.419749 7.9433453e-05 5.708796e-05 0.00010933777 7.1874634e-05 -13.419749 0 1547535 -13.419749 -13.419749 -1.3211482e-07 4.0706854e-06 -5.6575016e-06 1.1904716e-06 -13.419749 0 Loop time of 4.67131 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4197258387 -13.4197494469 -13.4197494469 Force two-norm initial, final = 0.0223773 3.15885e-08 Force max component initial, final = 0.0219136 1.84127e-08 Final line search alpha, max atom move = 0.5 9.20637e-09 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5312 | 4.5312 | 4.5312 | 0.0 | 97.00 Neigh | 0.0042987 | 0.0042987 | 0.0042987 | 0.0 | 0.09 Comm | 0.033764 | 0.033764 | 0.033764 | 0.0 | 0.72 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.02 Other | | 0.101 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547535 -13.421927 -13.421927 -3.6583258 1.1228012 -0.47212191 -11.625657 -13.421927 0 1547600 -13.421998 -13.421998 0.12573059 0.15057216 0.11667327 0.10994632 -13.421998 0 1547700 -13.422001 -13.422001 -0.150443 -0.26617247 -0.11395383 -0.071202688 -13.422001 0 1547800 -13.422001 -13.422001 -0.010035234 -0.03665222 -0.0024168584 0.0089633757 -13.422001 0 1547900 -13.422001 -13.422001 0.0038500199 0.0034017227 -0.0080774042 0.016225741 -13.422001 0 1548000 -13.422001 -13.422001 0.0028218963 0.0079890433 0.0048630865 -0.0043864408 -13.422001 0 1548100 -13.422001 -13.422001 0.00074186076 -0.00079999703 0.0012495514 0.0017760279 -13.422001 0 1548200 -13.422001 -13.422001 0.00011126978 0.00018438384 -4.871518e-05 0.00019814066 -13.422001 0 1548241 -13.422001 -13.422001 -1.8397499e-06 -2.1162116e-06 -1.0337544e-06 -2.3692837e-06 -13.422001 0 Loop time of 4.58754 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4219267834 -13.4220007765 -13.4220007765 Force two-norm initial, final = 0.0387015 3.16481e-07 Force max component initial, final = 0.0378362 7.35007e-08 Final line search alpha, max atom move = 0.5 3.67503e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.446 | 4.446 | 4.446 | 0.0 | 96.92 Neigh | 0.01028 | 0.01028 | 0.01028 | 0.0 | 0.22 Comm | 0.032982 | 0.032982 | 0.032982 | 0.0 | 0.72 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.02 Other | | 0.09735 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1548241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548241 -13.425115 -13.425115 -5.2238876 1.5401408 -0.66896428 -16.542839 -13.425115 0 1548300 -13.425258 -13.425258 0.41764055 -0.73007145 0.65512271 1.3278704 -13.425258 0 1548400 -13.425267 -13.425267 -0.056605449 -0.44014137 0.017264074 0.25306095 -13.425267 0 1548500 -13.425268 -13.425268 -0.055313241 -0.038888484 0.07529759 -0.20234883 -13.425268 0 1548600 -13.425268 -13.425268 -0.12338409 -0.12140696 -0.094197074 -0.15454824 -13.425268 0 1548700 -13.425268 -13.425268 -0.011055627 -0.023225814 0.0042262617 -0.01416733 -13.425268 0 1548800 -13.425268 -13.425268 0.017491537 0.00024041339 0.030691064 0.021543134 -13.425268 0 1548900 -13.425268 -13.425268 0.0012522973 0.0023938422 -0.0020880399 0.0034510896 -13.425268 0 1549000 -13.425268 -13.425268 0.0040877214 0.0041574102 0.0045379828 0.0035677712 -13.425268 0 1549035 -13.425268 -13.425268 3.8294737e-05 0.00010274162 9.0526965e-05 -7.838437e-05 -13.425268 0 Loop time of 5.11069 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.425115472 -13.4252684346 -13.4252684346 Force two-norm initial, final = 0.055052 1.03771e-06 Force max component initial, final = 0.0538308 3.3424e-07 Final line search alpha, max atom move = 0.5 1.6712e-07 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9532 | 4.9532 | 4.9532 | 0.0 | 96.92 Neigh | 0.01055 | 0.01055 | 0.01055 | 0.0 | 0.21 Comm | 0.037045 | 0.037045 | 0.037045 | 0.0 | 0.72 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.02 Other | | 0.1089 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549035 -13.429325 -13.429325 -6.8026681 1.7835613 -0.86917725 -21.322388 -13.429325 0 1549100 -13.42958 -13.42958 -0.092738749 0.37532935 -0.42567068 -0.22787492 -13.42958 0 1549200 -13.429584 -13.429584 0.037433517 -0.026094129 0.11197032 0.026424363 -13.429584 0 1549300 -13.429584 -13.429584 -0.019194759 -0.015758626 0.043905861 -0.085731512 -13.429584 0 1549400 -13.429584 -13.429584 -0.024295479 -0.048471806 -0.019269784 -0.0051448454 -13.429584 0 1549500 -13.429584 -13.429584 0.00021497101 0.00083105958 0.0005149461 -0.00070109264 -13.429584 0 1549600 -13.429584 -13.429584 5.425289e-05 7.0879687e-05 4.0407431e-05 5.1471551e-05 -13.429584 0 1549700 -13.429584 -13.429584 7.5343198e-09 -3.365082e-06 1.3728704e-06 2.0148146e-06 -13.429584 0 1549761 -13.429584 -13.429584 -6.5611219e-09 -1.7310161e-08 1.1708094e-08 -1.4081299e-08 -13.429584 0 Loop time of 4.6777 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4293248002 -13.4295843913 -13.4295843913 Force two-norm initial, final = 0.0708998 9.70487e-10 Force max component initial, final = 0.0693677 1.92101e-10 Final line search alpha, max atom move = 0.5 9.60506e-11 Iterations, force evaluations = 726 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5223 | 4.5223 | 4.5223 | 0.0 | 96.68 Neigh | 0.019944 | 0.019944 | 0.019944 | 0.0 | 0.43 Comm | 0.034321 | 0.034321 | 0.034321 | 0.0 | 0.73 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.02 Other | | 0.1002 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549761 -13.434583 -13.434583 -8.1703691 2.2060352 -0.99155629 -25.725586 -13.434583 0 1549800 -13.434944 -13.434944 0.73391267 1.1467145 1.0507434 0.0042801456 -13.434944 0 1549900 -13.434973 -13.434973 -0.11158291 -0.27103124 -0.12738275 0.063665256 -13.434973 0 1550000 -13.434973 -13.434973 -0.0039698207 -0.055685692 -0.076980438 0.12075667 -13.434973 0 1550100 -13.434973 -13.434973 0.015008318 0.018443571 0.015391025 0.011190357 -13.434973 0 1550200 -13.434973 -13.434973 -0.00098646844 0.0011413882 -0.0027101382 -0.0013906553 -13.434973 0 1550300 -13.434973 -13.434973 -0.0008080982 0.00081615707 -0.0028198023 -0.00042064932 -13.434973 0 1550400 -13.434973 -13.434973 0.001452175 0.0013851777 0.00053667969 0.0024346675 -13.434973 0 1550500 -13.434973 -13.434973 0.002430007 0.0013307511 0.0039597152 0.0019995548 -13.434973 0 1550600 -13.434973 -13.434973 0.00015654716 6.9209217e-05 0.00026437493 0.00013605735 -13.434973 0 1550700 -13.434973 -13.434973 1.0345994e-05 1.806955e-05 7.0386049e-06 5.9298281e-06 -13.434973 0 1550800 -13.434973 -13.434973 1.1869192e-05 2.2791453e-05 3.6496634e-06 9.1664596e-06 -13.434973 0 1550819 -13.434973 -13.434973 1.6910415e-08 2.2479695e-08 4.7953665e-09 2.3456184e-08 -13.434973 0 Loop time of 6.91895 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4345825367 -13.4349729972 -13.4349729972 Force two-norm initial, final = 0.0855612 3.81347e-09 Force max component initial, final = 0.0836676 9.61075e-10 Final line search alpha, max atom move = 0.5 4.80537e-10 Iterations, force evaluations = 1058 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6938 | 6.6938 | 6.6938 | 0.0 | 96.75 Neigh | 0.024445 | 0.024445 | 0.024445 | 0.0 | 0.35 Comm | 0.050986 | 0.050986 | 0.050986 | 0.0 | 0.74 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.02 Other | | 0.1484 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 1550819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550819 -13.440896 -13.440896 -9.6059385 2.2779132 -1.1819711 -29.913758 -13.440896 0 1550900 -13.441411 -13.441411 1.1455388 1.8261094 1.0977704 0.51273659 -13.441411 0 1551000 -13.441429 -13.441429 -0.082677284 0.024678117 -0.91505908 0.64234911 -13.441429 0 1551100 -13.441433 -13.441433 -0.13275883 0.065808216 -0.3537338 -0.11035091 -13.441433 0 1551200 -13.441435 -13.441435 -0.019257438 -0.032983152 0.01364453 -0.038433693 -13.441435 0 1551300 -13.441436 -13.441436 -0.056121455 -0.056693426 -0.11093166 -0.00073928159 -13.441436 0 1551400 -13.441436 -13.441436 -0.03470036 -0.050791032 0.022958663 -0.076268711 -13.441436 0 1551500 -13.441436 -13.441436 -0.010516025 -0.02568758 -0.018209202 0.012348705 -13.441436 0 1551600 -13.441436 -13.441436 -0.0039464648 0.0014601178 -0.000619637 -0.012679875 -13.441436 0 1551613 -13.441436 -13.441436 0.00048061233 0.00027472176 0.00036369842 0.00080341682 -13.441436 0 Loop time of 5.1105 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4408960558 -13.4414356151 -13.4414356151 Force two-norm initial, final = 0.09942 3.40057e-06 Force max component initial, final = 0.0972537 2.61206e-06 Final line search alpha, max atom move = 1 2.61206e-06 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9314 | 4.9314 | 4.9314 | 0.0 | 96.50 Neigh | 0.029524 | 0.029524 | 0.029524 | 0.0 | 0.58 Comm | 0.038733 | 0.038733 | 0.038733 | 0.0 | 0.76 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.02 Other | | 0.1097 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 1551613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551613 -13.448221 -13.448221 -11.136925 1.9023986 -1.4593281 -33.853846 -13.448221 0 1551700 -13.448906 -13.448906 -0.3405886 -0.25088293 0.77435907 -1.5452419 -13.448906 0 1551800 -13.448919 -13.448919 0.069780881 -0.25004023 0.065564607 0.39381826 -13.448919 0 1551900 -13.448919 -13.448919 0.018778804 0.037778943 0.069139626 -0.050582157 -13.448919 0 1552000 -13.448919 -13.448919 0.03332099 0.078197421 0.013149177 0.008616373 -13.448919 0 1552100 -13.448919 -13.448919 -0.0022128407 -0.0011972196 -0.019721602 0.014280299 -13.448919 0 1552200 -13.448919 -13.448919 0.00021979744 -0.0041272704 0.011010465 -0.0062238023 -13.448919 0 1552300 -13.448919 -13.448919 0.00075672342 0.004034468 -0.0051866452 0.0034223475 -13.448919 0 1552400 -13.448919 -13.448919 -8.2394648e-05 -0.00037628913 0.00025507863 -0.00012597344 -13.448919 0 1552500 -13.448919 -13.448919 -3.9833743e-06 -6.3703744e-06 1.8277945e-06 -7.407543e-06 -13.448919 0 1552600 -13.448919 -13.448919 -1.0190295e-06 -5.3022864e-06 3.6552821e-06 -1.4100842e-06 -13.448919 0 1552700 -13.448919 -13.448919 9.2521057e-08 1.7543109e-07 5.7104654e-08 4.502743e-08 -13.448919 0 1552800 -13.448919 -13.448919 4.2675481e-09 -6.5018783e-09 2.3598985e-08 -4.2944619e-09 -13.448919 0 1552887 -13.448919 -13.448919 -5.8344428e-10 1.6800648e-09 -2.7779211e-09 -6.5247659e-10 -13.448919 0 Loop time of 8.35237 on 1 procs for 1274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4482207032 -13.4489193191 -13.4489193191 Force two-norm initial, final = 0.112352 1.08941e-11 Force max component initial, final = 0.110018 9.02387e-12 Final line search alpha, max atom move = 1 9.02387e-12 Iterations, force evaluations = 1274 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0659 | 8.0659 | 8.0659 | 0.0 | 96.57 Neigh | 0.042332 | 0.042332 | 0.042332 | 0.0 | 0.51 Comm | 0.06258 | 0.06258 | 0.06258 | 0.0 | 0.75 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.02 Other | | 0.1799 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1552887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552887 -13.456418 -13.456418 -11.934551 1.7072746 -1.2249599 -36.285968 -13.456418 0 1552900 -13.457085 -13.457085 1.25519 1.1004569 1.5608433 1.1042699 -13.457085 0 1553000 -13.457247 -13.457247 0.019288109 -0.04338036 0.16925935 -0.068014666 -13.457247 0 1553100 -13.457248 -13.457248 0.13056551 -0.064404369 0.42103259 0.035068309 -13.457248 0 1553200 -13.457249 -13.457249 -0.011139132 -0.038981325 -0.015678607 0.021242536 -13.457249 0 1553300 -13.457249 -13.457249 0.0055501762 0.0039228854 0.015644574 -0.0029169312 -13.457249 0 1553400 -13.457249 -13.457249 0.00022394581 0.0002337412 0.00053302217 -9.4925952e-05 -13.457249 0 1553500 -13.457249 -13.457249 0.00093020051 0.0021154379 0.0015375461 -0.00086238249 -13.457249 0 1553593 -13.457249 -13.457249 7.4248995e-09 -1.2198411e-07 4.1647484e-07 -2.7221603e-07 -13.457249 0 Loop time of 4.57379 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4564180461 -13.4572487742 -13.4572487742 Force two-norm initial, final = 0.120351 7.1933e-08 Force max component initial, final = 0.117865 1.87472e-08 Final line search alpha, max atom move = 0.5 9.37362e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4076 | 4.4076 | 4.4076 | 0.0 | 96.37 Neigh | 0.03207 | 0.03207 | 0.03207 | 0.0 | 0.70 Comm | 0.034883 | 0.034883 | 0.034883 | 0.0 | 0.76 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.09827 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1553593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553593 -13.465157 -13.465157 -12.358978 1.2324929 -0.94653775 -37.362889 -13.465157 0 1553600 -13.465752 -13.465752 -3.2252412 -3.6227054 -3.3870834 -2.6659347 -13.465752 0 1553700 -13.466039 -13.466039 0.47582391 0.40247541 0.76883107 0.25616525 -13.466039 0 1553800 -13.466043 -13.466043 0.073817186 0.10166791 -0.14655473 0.26633837 -13.466043 0 1553900 -13.466044 -13.466044 -0.240813 -0.29970198 -0.060002048 -0.36273496 -13.466044 0 1554000 -13.466048 -13.466048 0.0050426829 0.01463288 0.0013535261 -0.00085835761 -13.466048 0 1554100 -13.466048 -13.466048 0.0020156657 0.0032593004 0.0019962948 0.00079140189 -13.466048 0 1554200 -13.466048 -13.466048 0.00036273393 0.00026150226 0.00071765825 0.00010904128 -13.466048 0 1554300 -13.466048 -13.466048 -3.5100408e-05 -8.4873304e-05 2.7742869e-05 -4.8170789e-05 -13.466048 0 1554304 -13.466048 -13.466048 1.2185724e-07 3.5079593e-06 1.7651571e-06 -4.9075447e-06 -13.466048 0 Loop time of 4.66721 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4651573595 -13.4660478779 -13.4660478779 Force two-norm initial, final = 0.123818 6.86219e-08 Force max component initial, final = 0.121302 1.59338e-08 Final line search alpha, max atom move = 0.5 7.9669e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5015 | 4.5015 | 4.5015 | 0.0 | 96.45 Neigh | 0.028984 | 0.028984 | 0.028984 | 0.0 | 0.62 Comm | 0.035391 | 0.035391 | 0.035391 | 0.0 | 0.76 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.1004 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 34 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 : 1554304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554304 -13.473802 -13.473802 -12.008301 0.25066211 -0.53528711 -35.740277 -13.473802 0 1554400 -13.474621 -13.474621 0.60285406 0.45079992 0.18218674 1.1755755 -13.474621 0 1554500 -13.474626 -13.474626 0.090222732 0.13247234 0.096160462 0.042035394 -13.474626 0 1554600 -13.474626 -13.474626 -0.086713281 -0.12469369 -0.13229673 -0.0031494241 -13.474626 0 1554700 -13.474626 -13.474626 0.02828937 0.03468072 0.0090013929 0.041185996 -13.474626 0 1554800 -13.474626 -13.474626 0.0004243878 -0.0021058826 0.0028674177 0.00051162825 -13.474626 0 1554900 -13.474626 -13.474626 0.00074071571 0.00058904731 0.00079870727 0.00083439256 -13.474626 0 1555000 -13.474626 -13.474626 7.1354375e-05 0.00023203258 -0.00021393356 0.0001959641 -13.474626 0 1555008 -13.474626 -13.474626 8.861279e-06 3.1481235e-05 -7.3648682e-06 2.4674704e-06 -13.474626 0 Loop time of 4.54519 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4738021952 -13.4746262455 -13.4746262455 Force two-norm initial, final = 0.118361 3.28245e-07 Force max component initial, final = 0.115976 1.02095e-07 Final line search alpha, max atom move = 0.5 5.10476e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3888 | 4.3888 | 4.3888 | 0.0 | 96.56 Neigh | 0.02526 | 0.02526 | 0.02526 | 0.0 | 0.56 Comm | 0.033779 | 0.033779 | 0.033779 | 0.0 | 0.74 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.09643 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 1555008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555008 -13.481364 -13.481364 -10.496767 -1.1459907 0.13264189 -30.476954 -13.481364 0 1555100 -13.481957 -13.481957 0.3030286 -0.43785218 -0.2022966 1.5492346 -13.481957 0 1555200 -13.481959 -13.481959 0.023203692 -0.060046319 -0.04766857 0.17732597 -13.481959 0 1555300 -13.481959 -13.481959 -0.019946475 -0.04931902 -0.059870312 0.049349907 -13.481959 0 1555400 -13.481959 -13.481959 0.011084145 0.007624085 0.0097245634 0.015903786 -13.481959 0 1555500 -13.481959 -13.481959 -0.0011004967 -0.0002222872 -0.0070089578 0.003929755 -13.481959 0 1555600 -13.481959 -13.481959 -0.00018120153 -0.00029441796 -0.00034768674 9.8500109e-05 -13.481959 0 1555700 -13.481959 -13.481959 -4.7020866e-05 -1.1691439e-05 -5.0319825e-05 -7.9051335e-05 -13.481959 0 1555714 -13.481959 -13.481959 7.2579985e-09 -2.2309121e-07 3.7151232e-07 -1.2664711e-07 -13.481959 0 Loop time of 4.59073 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4813636182 -13.4819590332 -13.4819590332 Force two-norm initial, final = 0.100975 2.53943e-08 Force max component initial, final = 0.0988507 6.71607e-09 Final line search alpha, max atom move = 0.5 3.35804e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4198 | 4.4198 | 4.4198 | 0.0 | 96.28 Neigh | 0.038177 | 0.038177 | 0.038177 | 0.0 | 0.83 Comm | 0.034674 | 0.034674 | 0.034674 | 0.0 | 0.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.02 Other | | 0.09714 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1555714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555714 -13.486571 -13.486571 -7.2884314 -2.5845829 1.3670207 -20.647732 -13.486571 0 1555800 -13.486823 -13.486823 -0.098863794 -0.55418526 -0.13188621 0.38948008 -13.486823 0 1555900 -13.486831 -13.486831 -0.12642061 -0.032022909 0.093149796 -0.44038873 -13.486831 0 1556000 -13.486833 -13.486833 -0.20754465 -0.39661625 0.027422829 -0.25344055 -13.486833 0 1556100 -13.486835 -13.486835 -0.049283978 -0.052195867 -0.1898864 0.094230327 -13.486835 0 1556200 -13.486835 -13.486835 -0.008480053 0.0079798931 -0.032372213 -0.0010478388 -13.486835 0 1556300 -13.486835 -13.486835 -0.0013855711 0.0081153066 -0.012591298 0.00031927778 -13.486835 0 1556362 -13.486835 -13.486835 7.8195919e-05 -0.00033840261 0.00031789956 0.00025509081 -13.486835 0 Loop time of 4.20859 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 = -13.4865714582 -13.4868352664 -13.4868352664 Force two-norm initial, final = 0.0689924 2.87181e-06 Force max component initial, final = 0.0669442 1.09686e-06 Final line search alpha, max atom move = 1 1.09686e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0716 | 4.0716 | 4.0716 | 0.0 | 96.74 Neigh | 0.016132 | 0.016132 | 0.016132 | 0.0 | 0.38 Comm | 0.030645 | 0.030645 | 0.030645 | 0.0 | 0.73 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.02 Other | | 0.0894 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 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 : 1556362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556362 -13.488316 -13.488316 -2.3462681 -3.7319377 2.9986168 -6.3054834 -13.488316 0 1556400 -13.48834 -13.48834 -0.042341212 -0.086214758 -0.074804718 0.033995839 -13.48834 0 1556500 -13.488341 -13.488341 -0.0044679697 0.0055204694 -0.0045576576 -0.014366721 -13.488341 0 1556600 -13.488341 -13.488341 0.028567683 0.017326135 0.034014866 0.034362048 -13.488341 0 1556700 -13.488341 -13.488341 -0.0012859443 -0.0044747602 -0.0036426001 0.0042595275 -13.488341 0 1556800 -13.488341 -13.488341 0.00077024881 0.0034529533 0.00083702126 -0.0019792282 -13.488341 0 1556900 -13.488341 -13.488341 0.00028648784 0.0013385538 -0.0011461679 0.00066707754 -13.488341 0 1557000 -13.488341 -13.488341 0.00019945358 -3.2910445e-05 -5.9660618e-05 0.0006909318 -13.488341 0 1557100 -13.488341 -13.488341 -5.3054464e-05 -8.2699353e-05 -5.5309307e-05 -2.1154732e-05 -13.488341 0 1557200 -13.488341 -13.488341 7.22296e-06 -4.4927518e-05 1.0532582e-05 5.6063816e-05 -13.488341 0 1557300 -13.488341 -13.488341 5.6423526e-08 5.3919961e-08 5.305385e-08 6.2296767e-08 -13.488341 0 1557395 -13.488341 -13.488341 -1.6503774e-10 -2.0741616e-10 -1.0881986e-10 -1.7887721e-10 -13.488341 0 Loop time of 6.63144 on 1 procs for 1033 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.488316377 -13.4883413506 -13.4883413506 Force two-norm initial, final = 0.0260202 1.19944e-12 Force max component initial, final = 0.0204385 6.72303e-13 Final line search alpha, max atom move = 1 6.72303e-13 Iterations, force evaluations = 1033 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.434 | 6.434 | 6.434 | 0.0 | 97.02 Neigh | 0.005105 | 0.005105 | 0.005105 | 0.0 | 0.08 Comm | 0.048261 | 0.048261 | 0.048261 | 0.0 | 0.73 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.02 Other | | 0.1427 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 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 : 1557395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557395 -13.486351 -13.486351 3.0041499 -4.6339414 4.4786259 9.1677653 -13.486351 0 1557400 -13.486381 -13.486381 -4.0978572 -9.2493178 3.2654784 -6.3097322 -13.486381 0 1557500 -13.486399 -13.486399 -0.19921374 -0.35643206 -0.17255547 -0.068653693 -13.486399 0 1557600 -13.486399 -13.486399 -0.13339427 -0.19257228 -0.091484725 -0.11612582 -13.486399 0 1557700 -13.486399 -13.486399 -0.018192957 -0.0041863093 0.037382586 -0.087775148 -13.486399 0 1557800 -13.4864 -13.4864 -0.036153515 0.00084829377 -0.051497158 -0.05781168 -13.4864 0 1557900 -13.4864 -13.4864 -0.0033044734 -0.0043963121 -0.0018373855 -0.0036797226 -13.4864 0 1558000 -13.4864 -13.4864 -0.00028391722 -0.0002113674 -0.00034905852 -0.00029132573 -13.4864 0 1558100 -13.4864 -13.4864 -1.9877852e-05 -1.9201961e-05 -1.9469843e-05 -2.0961752e-05 -13.4864 0 1558102 -13.4864 -13.4864 4.045935e-05 4.0410697e-05 3.9692952e-05 4.1274402e-05 -13.4864 0 Loop time of 4.60031 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4863513541 -13.486399671 -13.486399671 Force two-norm initial, final = 0.0368188 2.77403e-07 Force max component initial, final = 0.029714 1.33771e-07 Final line search alpha, max atom move = 0.5 6.68856e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4576 | 4.4576 | 4.4576 | 0.0 | 96.90 Neigh | 0.008975 | 0.008975 | 0.008975 | 0.0 | 0.20 Comm | 0.034044 | 0.034044 | 0.034044 | 0.0 | 0.74 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.02 Other | | 0.09871 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1558102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558102 -13.481557 -13.481557 7.1818193 -5.3775768 5.5463066 21.376728 -13.481557 0 1558200 -13.481812 -13.481812 -0.038991736 -0.010682093 -0.011972994 -0.094320122 -13.481812 0 1558300 -13.481814 -13.481814 -0.01784328 -0.012233487 -0.010605251 -0.030691103 -13.481814 0 1558400 -13.481814 -13.481814 0.023669914 0.060769875 0.0018355726 0.008404295 -13.481814 0 1558500 -13.481814 -13.481814 0.003327664 0.00042595912 -0.00071121912 0.010268252 -13.481814 0 1558600 -13.481814 -13.481814 0.0023036503 0.0038537966 0.0011285694 0.0019285849 -13.481814 0 1558700 -13.481814 -13.481814 -0.00017520692 0.00027907559 -0.00041892611 -0.00038577024 -13.481814 0 1558800 -13.481814 -13.481814 -0.00030063249 2.1532404e-05 -0.00085457748 -6.8852391e-05 -13.481814 0 1558823 -13.481814 -13.481814 -5.7389911e-08 -2.2590143e-05 2.5317422e-06 1.9886231e-05 -13.481814 0 Loop time of 4.76172 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4815574616 -13.4818141983 -13.4818141983 Force two-norm initial, final = 0.0750988 1.78581e-07 Force max component initial, final = 0.0692916 7.32544e-08 Final line search alpha, max atom move = 0.5 3.66272e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5957 | 4.5957 | 4.5957 | 0.0 | 96.51 Neigh | 0.026591 | 0.026591 | 0.026591 | 0.0 | 0.56 Comm | 0.035554 | 0.035554 | 0.035554 | 0.0 | 0.75 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.02 Other | | 0.1029 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48341 ave 48341 max 48341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48341 Ave neighs/atom = 416.733 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 : 1558823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558823 -13.475286 -13.475286 9.7531618 -5.4766027 5.7127985 29.023289 -13.475286 0 1558900 -13.475734 -13.475734 -1.3277309 -1.1893213 -0.93065879 -1.8632125 -13.475734 0 1559000 -13.47574 -13.47574 -0.12621142 -0.090236191 -0.16497429 -0.1234238 -13.47574 0 1559100 -13.47574 -13.47574 -0.014266852 0.046001705 -0.017117662 -0.0716846 -13.47574 0 1559200 -13.47574 -13.47574 0.016898481 -0.001979627 0.042660385 0.010014684 -13.47574 0 1559300 -13.47574 -13.47574 5.1840763e-05 0.00010041835 9.1596414e-05 -3.6492476e-05 -13.47574 0 1559400 -13.47574 -13.47574 4.3404841e-05 4.7057815e-05 9.8558571e-05 -1.5401863e-05 -13.47574 0 1559500 -13.47574 -13.47574 -5.2635602e-06 -8.1136258e-06 -2.8422107e-06 -4.8348441e-06 -13.47574 0 1559600 -13.47574 -13.47574 -3.9935259e-08 -1.6119987e-07 -2.4618772e-07 2.8758181e-07 -13.47574 0 1559700 -13.47574 -13.47574 -3.9390783e-08 -4.2230968e-08 -9.4588615e-08 1.8647234e-08 -13.47574 0 1559739 -13.47574 -13.47574 -1.5221419e-09 -5.2604855e-09 4.39379e-09 -3.6997302e-09 -13.47574 0 Loop time of 5.93246 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4752860636 -13.4757404446 -13.4757404446 Force two-norm initial, final = 0.0994887 3.07045e-11 Force max component initial, final = 0.094099 1.70637e-11 Final line search alpha, max atom move = 1 1.70637e-11 Iterations, force evaluations = 916 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7399 | 5.7399 | 5.7399 | 0.0 | 96.75 Neigh | 0.020521 | 0.020521 | 0.020521 | 0.0 | 0.35 Comm | 0.043646 | 0.043646 | 0.043646 | 0.0 | 0.74 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.02 Other | | 0.1272 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1559739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559739 -13.480519 -13.480519 -7.6024731 -1.6288794 0.26625629 -21.444796 -13.480519 0 1559800 -13.480797 -13.480797 0.06754112 0.051847449 0.10010721 0.0506687 -13.480797 0 1559900 -13.480803 -13.480803 0.010103991 0.011885397 0.014393417 0.0040331589 -13.480803 0 1560000 -13.480803 -13.480803 0.042759575 0.063863316 0.11401406 -0.049598652 -13.480803 0 1560100 -13.480803 -13.480803 -0.007866851 -0.012825509 -0.02376987 0.012994826 -13.480803 0 1560200 -13.480803 -13.480803 -0.0036254922 -0.016373033 0.01379512 -0.0082985641 -13.480803 0 1560300 -13.480803 -13.480803 -0.006284313 0.014696123 -0.023447404 -0.010101657 -13.480803 0 1560400 -13.480803 -13.480803 -0.0012146568 -0.004946117 -0.00078146136 0.0020836081 -13.480803 0 1560446 -13.480803 -13.480803 7.3756542e-05 6.2310494e-05 7.7160267e-05 8.1798866e-05 -13.480803 0 Loop time of 4.67144 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4805190572 -13.4808034089 -13.4808034089 Force two-norm initial, final = 0.0712066 8.96764e-07 Force max component initial, final = 0.06955 2.65302e-07 Final line search alpha, max atom move = 0.5 1.32651e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5111 | 4.5111 | 4.5111 | 0.0 | 96.57 Neigh | 0.024435 | 0.024435 | 0.024435 | 0.0 | 0.52 Comm | 0.034913 | 0.034913 | 0.034913 | 0.0 | 0.75 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.02 Other | | 0.1001 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 26 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 : 1560446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560446 -13.474189 -13.474189 10.234946 -5.6841987 6.5390203 29.850017 -13.474189 0 1560500 -13.474637 -13.474637 -0.18499171 -0.031789993 -0.069772041 -0.4534131 -13.474637 0 1560600 -13.474655 -13.474655 -0.45640631 -0.42310127 -0.18712283 -0.75899483 -13.474655 0 1560700 -13.474655 -13.474655 -0.02014411 -0.059074087 -0.076598912 0.075240668 -13.474655 0 1560800 -13.474656 -13.474656 0.012242213 0.021925146 0.01616466 -0.0013631682 -13.474656 0 1560900 -13.474656 -13.474656 0.00055879854 0.0071830377 -0.0079703647 0.0024637227 -13.474656 0 1561000 -13.474656 -13.474656 0.00016912372 0.0011546026 -0.00070141275 5.4181297e-05 -13.474656 0 1561034 -13.474656 -13.474656 -0.00010583448 0.00079167707 7.0355522e-05 -0.001179536 -13.474656 0 Loop time of 3.92218 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 = -13.4741892162 -13.4746563389 -13.4746563389 Force two-norm initial, final = 0.102722 4.81079e-06 Force max component initial, final = 0.0967836 3.8242e-06 Final line search alpha, max atom move = 1 3.8242e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7809 | 3.7809 | 3.7809 | 0.0 | 96.40 Neigh | 0.026994 | 0.026994 | 0.026994 | 0.0 | 0.69 Comm | 0.029652 | 0.029652 | 0.029652 | 0.0 | 0.76 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.02 Other | | 0.0839 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1561034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561034 -13.468123 -13.468123 10.09122 -5.1614064 5.8748004 29.560266 -13.468123 0 1561100 -13.468569 -13.468569 -0.34412697 -0.38588123 -0.46231196 -0.18418772 -13.468569 0 1561200 -13.46858 -13.46858 -0.14445072 -0.051553576 -0.11037829 -0.27142029 -13.46858 0 1561300 -13.468581 -13.468581 -0.0033018899 0.0128555 0.0071082885 -0.029869458 -13.468581 0 1561400 -13.468581 -13.468581 -0.0011841371 -0.0083881875 -0.0041735325 0.0090093087 -13.468581 0 1561500 -13.468581 -13.468581 -5.1780449e-07 -0.0050827784 0.0011065813 0.0039746437 -13.468581 0 1561600 -13.468581 -13.468581 0.0005418811 -0.0019987416 0.0021008455 0.0015235394 -13.468581 0 1561700 -13.468581 -13.468581 0.00039485988 -3.3558131e-05 0.0008415675 0.00037657026 -13.468581 0 1561800 -13.468581 -13.468581 -0.00187382 -0.0021443115 -0.0011180049 -0.0023591436 -13.468581 0 1561900 -13.468581 -13.468581 0.0003099518 0.00037873073 0.00020518699 0.00034593769 -13.468581 0 1562000 -13.468581 -13.468581 -3.5134746e-06 -4.2651558e-06 -2.735532e-06 -3.5397362e-06 -13.468581 0 1562100 -13.468581 -13.468581 7.5424764e-08 8.8607885e-08 1.6431993e-07 -2.6653519e-08 -13.468581 0 1562200 -13.468581 -13.468581 -9.1174072e-09 7.2556183e-08 -5.7442376e-08 -4.2466029e-08 -13.468581 0 1562300 -13.468581 -13.468581 -1.3187464e-08 -3.969113e-08 -1.0262355e-08 1.0391091e-08 -13.468581 0 1562400 -13.468581 -13.468581 7.5327508e-09 9.3005117e-09 6.7663494e-09 6.5313911e-09 -13.468581 0 1562419 -13.468581 -13.468581 1.3534606e-08 1.3279275e-08 4.8963784e-09 2.2428164e-08 -13.468581 0 Loop time of 8.94474 on 1 procs for 1385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4681225643 -13.4685807252 -13.4685807252 Force two-norm initial, final = 0.101118 8.63808e-11 Force max component initial, final = 0.0958755 7.27397e-11 Final line search alpha, max atom move = 1 7.27397e-11 Iterations, force evaluations = 1385 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6627 | 8.6627 | 8.6627 | 0.0 | 96.85 Neigh | 0.022454 | 0.022454 | 0.022454 | 0.0 | 0.25 Comm | 0.06524 | 0.06524 | 0.06524 | 0.0 | 0.73 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0014868 | 0.0014868 | 0.0014868 | 0.0 | 0.02 Other | | 0.1926 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1562419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562419 -13.462717 -13.462717 9.2279593 -4.2543003 4.9693012 26.968877 -13.462717 0 1562500 -13.46309 -13.46309 -1.039366 -1.2889101 -0.47267807 -1.3565097 -13.46309 0 1562600 -13.463095 -13.463095 0.020115492 0.037007907 0.0039593746 0.019379195 -13.463095 0 1562700 -13.463095 -13.463095 0.010041094 -0.020061093 0.01045334 0.039731035 -13.463095 0 1562800 -13.463095 -13.463095 0.00034774339 0.00058534761 0.00090519828 -0.00044731572 -13.463095 0 1562900 -13.463095 -13.463095 0.00039217861 0.00044275835 0.00060421628 0.0001295612 -13.463095 0 1562979 -13.463095 -13.463095 -0.00038129852 -0.00060034221 -0.00036720428 -0.00017634907 -13.463095 0 Loop time of 3.6096 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4627169963 -13.4630951175 -13.4630951175 Force two-norm initial, final = 0.0917818 2.47262e-06 Force max component initial, final = 0.0874996 1.94855e-06 Final line search alpha, max atom move = 1 1.94855e-06 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4914 | 3.4914 | 3.4914 | 0.0 | 96.73 Neigh | 0.014032 | 0.014032 | 0.014032 | 0.0 | 0.39 Comm | 0.026449 | 0.026449 | 0.026449 | 0.0 | 0.73 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.02 Other | | 0.07696 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1562979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562979 -13.458223 -13.458223 7.7949796 -3.5184935 4.0597138 22.843718 -13.458223 0 1563000 -13.458457 -13.458457 -1.6982804 3.7327981 -5.0866554 -3.7409839 -13.458457 0 1563100 -13.458492 -13.458492 -0.51766598 -0.0050998244 -0.46501178 -1.0828863 -13.458492 0 1563200 -13.458493 -13.458493 0.038920582 0.014827024 0.062294413 0.03964031 -13.458493 0 1563300 -13.458493 -13.458493 0.0018421072 -0.0070731429 -0.0086818448 0.021281309 -13.458493 0 1563400 -13.458493 -13.458493 -0.0025782226 -0.0013012593 0.00063809612 -0.0070715046 -13.458493 0 1563500 -13.458493 -13.458493 0.00020481063 0.00049330855 0.0002900474 -0.00016892408 -13.458493 0 1563600 -13.458493 -13.458493 5.6195035e-07 3.5008871e-07 3.2750001e-07 1.0082623e-06 -13.458493 0 1563700 -13.458493 -13.458493 -4.372785e-08 -7.6551895e-08 -5.6425658e-08 1.7940046e-09 -13.458493 0 1563799 -13.458493 -13.458493 -7.6632604e-10 -7.5548235e-10 -1.3746421e-09 -1.6885367e-10 -13.458493 0 Loop time of 5.30645 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 = -13.458223441 -13.4584932798 -13.4584932798 Force two-norm initial, final = 0.0776037 5.2198e-12 Force max component initial, final = 0.0741387 4.46242e-12 Final line search alpha, max atom move = 1 4.46242e-12 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1373 | 5.1373 | 5.1373 | 0.0 | 96.81 Neigh | 0.016427 | 0.016427 | 0.016427 | 0.0 | 0.31 Comm | 0.038686 | 0.038686 | 0.038686 | 0.0 | 0.73 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.02 Other | | 0.1129 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1563799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563799 -13.454753 -13.454753 6.029247 -2.6629592 3.0684898 17.68221 -13.454753 0 1563800 -13.454761 -13.454761 -3.5935686 -5.185786 -3.4804045 -2.1145153 -13.454761 0 1563900 -13.454912 -13.454912 -0.10045232 -0.254584 -0.076485658 0.029712693 -13.454912 0 1564000 -13.454914 -13.454914 0.019426343 0.019463936 0.15360028 -0.11478519 -13.454914 0 1564100 -13.454915 -13.454915 0.057464119 0.16159746 0.091395004 -0.08060011 -13.454915 0 1564200 -13.454916 -13.454916 0.1465699 0.19221054 0.12515681 0.12234236 -13.454916 0 1564300 -13.454916 -13.454916 0.0016011451 0.0018724513 0.0025406855 0.00039029853 -13.454916 0 1564400 -13.454916 -13.454916 0.0027482929 0.0027399141 0.0019390287 0.0035659359 -13.454916 0 1564500 -13.454916 -13.454916 0.00011822915 9.4996421e-05 0.00012572313 0.0001339679 -13.454916 0 1564512 -13.454916 -13.454916 4.5474852e-05 -1.3888899e-05 4.9842254e-05 0.0001004712 -13.454916 0 Loop time of 4.54544 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4547525309 -13.4549163552 -13.4549163552 Force two-norm initial, final = 0.0600094 4.39635e-07 Force max component initial, final = 0.0574027 3.2616e-07 Final line search alpha, max atom move = 0.5 1.6308e-07 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4041 | 4.4041 | 4.4041 | 0.0 | 96.89 Neigh | 0.0092404 | 0.0092404 | 0.0092404 | 0.0 | 0.20 Comm | 0.033264 | 0.033264 | 0.033264 | 0.0 | 0.73 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.02 Other | | 0.09789 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564512 -13.452349 -13.452349 4.1908157 -1.7204352 2.024882 12.268 -13.452349 0 1564600 -13.452426 -13.452426 -0.014762859 0.14652854 0.099038421 -0.28985554 -13.452426 0 1564700 -13.452428 -13.452428 -0.32957674 -0.59778054 -0.32677244 -0.064177217 -13.452428 0 1564800 -13.452429 -13.452429 0.052749974 0.02772293 0.024839491 0.1056875 -13.452429 0 1564900 -13.452429 -13.452429 0.013800114 0.011011683 0.013043585 0.017345075 -13.452429 0 1565000 -13.452429 -13.452429 -0.030671188 -0.010555887 -0.036686271 -0.044771407 -13.452429 0 1565100 -13.452429 -13.452429 0.0060942462 0.006649816 0.0015555043 0.010077418 -13.452429 0 1565200 -13.452429 -13.452429 -0.001683601 0.00012760164 0.00046329392 -0.0056416984 -13.452429 0 1565300 -13.452429 -13.452429 -0.0088970878 0.0111905 -0.010321495 -0.027560268 -13.452429 0 1565400 -13.452429 -13.452429 -0.0017094891 -0.0012038278 -0.0019677213 -0.0019569183 -13.452429 0 1565500 -13.452429 -13.452429 -0.00011048076 -0.00013803766 -8.5418031e-05 -0.00010798658 -13.452429 0 1565569 -13.452429 -13.452429 -1.6339113e-08 -4.0585628e-08 -7.1360393e-09 -1.2956709e-09 -13.452429 0 Loop time of 6.86839 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4523492111 -13.4524288391 -13.4524288391 Force two-norm initial, final = 0.0415217 7.05191e-09 Force max component initial, final = 0.0398348 1.16587e-09 Final line search alpha, max atom move = 0.5 5.82936e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6474 | 6.6474 | 6.6474 | 0.0 | 96.78 Neigh | 0.019706 | 0.019706 | 0.019706 | 0.0 | 0.29 Comm | 0.050823 | 0.050823 | 0.050823 | 0.0 | 0.74 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.02 Other | | 0.149 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565569 -13.451034 -13.451034 2.1858256 -1.2840191 0.99043924 6.8510568 -13.451034 0 1565600 -13.451056 -13.451056 -1.273345 -2.1875653 -0.76805563 -0.86441396 -13.451056 0 1565700 -13.451058 -13.451058 0.023409453 0.0056584315 0.13082456 -0.066254637 -13.451058 0 1565800 -13.451058 -13.451058 -0.035999745 0.15069154 -0.02406036 -0.23463042 -13.451058 0 1565900 -13.451058 -13.451058 0.0025618858 -0.0013498206 0.0015351384 0.0075003395 -13.451058 0 1566000 -13.451058 -13.451058 0.0021296633 0.0009316392 -0.00089074484 0.0063480956 -13.451058 0 1566100 -13.451058 -13.451058 0.0012071282 0.0011437938 0.0013697259 0.0011078649 -13.451058 0 1566200 -13.451058 -13.451058 0.00019498681 0.00049525119 0.00037550207 -0.00028579283 -13.451058 0 1566275 -13.451058 -13.451058 -4.8653271e-08 4.8551085e-06 -5.7955943e-06 7.9452594e-07 -13.451058 0 Loop time of 4.60533 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.451033676 -13.4510580347 -13.4510580347 Force two-norm initial, final = 0.0232683 1.09028e-07 Force max component initial, final = 0.0222491 2.32664e-08 Final line search alpha, max atom move = 0.5 1.16332e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4606 | 4.4606 | 4.4606 | 0.0 | 96.86 Neigh | 0.011109 | 0.011109 | 0.011109 | 0.0 | 0.24 Comm | 0.033747 | 0.033747 | 0.033747 | 0.0 | 0.73 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.02 Other | | 0.09897 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1566275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566275 -13.450814 -13.450814 0.37287322 -0.20173467 0.15906321 1.1612911 -13.450814 0 1566300 -13.450815 -13.450815 0.022478539 0.070982361 -0.032461233 0.02891449 -13.450815 0 1566400 -13.450815 -13.450815 -0.031307591 -0.028465467 -0.058271451 -0.007185856 -13.450815 0 1566500 -13.450815 -13.450815 -0.0086132831 0.015560095 -0.029319554 -0.012080391 -13.450815 0 1566600 -13.450815 -13.450815 0.0067955045 0.01804112 -0.0038495766 0.0061949699 -13.450815 0 1566700 -13.450815 -13.450815 -0.010496056 -0.0030323356 -0.015527223 -0.012928608 -13.450815 0 1566800 -13.450815 -13.450815 -0.00030423104 -0.0010007976 0.00080647309 -0.00071836863 -13.450815 0 1566877 -13.450815 -13.450815 1.6102948e-05 -0.00015954869 -0.00036965389 0.00057751143 -13.450815 0 Loop time of 3.88763 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 = -13.4508142449 -13.4508150392 -13.4508150392 Force two-norm initial, final = 0.00394312 2.6398e-06 Force max component initial, final = 0.00377166 1.87565e-06 Final line search alpha, max atom move = 1 1.87565e-06 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7748 | 3.7748 | 3.7748 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02795 | 0.02795 | 0.02795 | 0.0 | 0.72 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.02 Other | | 0.0841 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566877 -13.451688 -13.451688 -1.2906577 0.80886844 -0.55674205 -4.1240995 -13.451688 0 1566900 -13.451697 -13.451697 -0.048997318 -0.094618473 0.014448752 -0.066822233 -13.451697 0 1567000 -13.451698 -13.451698 0.0028876293 0.0010295575 0.0014623078 0.0061710228 -13.451698 0 1567100 -13.451698 -13.451698 0.003622397 0.002578228 0.0023643962 0.0059245667 -13.451698 0 1567200 -13.451698 -13.451698 0.0014007306 0.0012168139 0.0011269424 0.0018584355 -13.451698 0 1567230 -13.451698 -13.451698 1.5821016e-05 5.2761932e-05 6.0383286e-05 -6.5682172e-05 -13.451698 0 Loop time of 2.32446 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4516884588 -13.4516979224 -13.4516979224 Force two-norm initial, final = 0.0140215 9.53555e-07 Force max component initial, final = 0.0133945 2.4298e-07 Final line search alpha, max atom move = 0.5 1.2149e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2547 | 2.2547 | 2.2547 | 0.0 | 97.00 Neigh | 0.0023179 | 0.0023179 | 0.0023179 | 0.0 | 0.10 Comm | 0.0168 | 0.0168 | 0.0168 | 0.0 | 0.72 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.02 Other | | 0.05011 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 1567230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567230 -13.45366 -13.45366 -3.1428978 1.417615 -1.4244874 -9.4218209 -13.45366 0 1567300 -13.453708 -13.453708 0.088222538 0.34354191 0.13117614 -0.21005044 -13.453708 0 1567400 -13.453709 -13.453709 0.001745266 0.0025750676 0.0028218294 -0.000161099 -13.453709 0 1567500 -13.453709 -13.453709 0.013374741 0.0062564313 0.011517061 0.022350732 -13.453709 0 1567600 -13.453709 -13.453709 1.6099385e-05 0.0018033898 -0.00072227061 -0.001032821 -13.453709 0 1567635 -13.453709 -13.453709 -6.7082163e-06 1.6140642e-05 -1.9820831e-05 -1.644446e-05 -13.453709 0 Loop time of 2.66874 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4536596186 -13.4537089075 -13.4537089075 Force two-norm initial, final = 0.0318549 2.43957e-07 Force max component initial, final = 0.0305991 6.43647e-08 Final line search alpha, max atom move = 0.5 3.21824e-08 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5831 | 2.5831 | 2.5831 | 0.0 | 96.79 Neigh | 0.0086153 | 0.0086153 | 0.0086153 | 0.0 | 0.32 Comm | 0.019462 | 0.019462 | 0.019462 | 0.0 | 0.73 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.01 Other | | 0.05711 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1567635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567635 -13.456706 -13.456706 -4.7985171 2.1601696 -2.3436486 -14.212072 -13.456706 0 1567700 -13.456821 -13.456821 0.041464297 -0.037346164 -0.27105251 0.43279157 -13.456821 0 1567800 -13.456822 -13.456822 -0.0033754757 -0.0015487363 -0.0037216455 -0.0048560455 -13.456822 0 1567900 -13.456822 -13.456822 3.4769266e-05 -0.00066773627 0.0001304803 0.00064156378 -13.456822 0 1567990 -13.456822 -13.456822 -1.8034409e-07 3.4463743e-06 -2.3804945e-06 -1.606912e-06 -13.456822 0 Loop time of 2.30906 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.456706048 -13.4568224629 -13.4568224629 Force two-norm initial, final = 0.0481769 2.84273e-07 Force max component initial, final = 0.0461508 5.44812e-08 Final line search alpha, max atom move = 0.5 2.72406e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2268 | 2.2268 | 2.2268 | 0.0 | 96.44 Neigh | 0.015443 | 0.015443 | 0.015443 | 0.0 | 0.67 Comm | 0.017223 | 0.017223 | 0.017223 | 0.0 | 0.75 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.02 Other | | 0.04919 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 17 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 : 1567990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567990 -13.460789 -13.460789 -6.3927076 2.7596626 -3.2108078 -18.726978 -13.460789 0 1568000 -13.460939 -13.460939 4.6625277 13.287898 8.784196 -8.0845112 -13.460939 0 1568100 -13.460995 -13.460995 0.038647577 0.19268307 -0.30325749 0.22651715 -13.460995 0 1568200 -13.460995 -13.460995 -0.0026612959 -0.011195047 0.0016961301 0.0015150297 -13.460995 0 1568300 -13.460995 -13.460995 0.0040881085 0.01950776 -0.011410642 0.0041672067 -13.460995 0 1568400 -13.460995 -13.460995 -7.0790635e-05 -0.00012231331 -4.8219013e-05 -4.183958e-05 -13.460995 0 1568500 -13.460995 -13.460995 -3.982815e-06 -4.0996719e-06 -5.029816e-06 -2.8189572e-06 -13.460995 0 1568600 -13.460995 -13.460995 -1.3090503e-06 -2.1543516e-06 -1.2311165e-06 -5.4168288e-07 -13.460995 0 1568700 -13.460995 -13.460995 6.2450853e-10 -1.0327748e-10 6.2176393e-10 1.3550391e-09 -13.460995 0 1568763 -13.460995 -13.460995 -4.9137536e-10 -2.8590816e-10 -5.9402745e-10 -5.9419049e-10 -13.460995 0 Loop time of 5.08519 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4607888922 -13.4609949921 -13.4609949921 Force two-norm initial, final = 0.0635026 2.9088e-12 Force max component initial, final = 0.0608008 1.92919e-12 Final line search alpha, max atom move = 1 1.92919e-12 Iterations, force evaluations = 773 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9218 | 4.9218 | 4.9218 | 0.0 | 96.79 Neigh | 0.016435 | 0.016435 | 0.016435 | 0.0 | 0.32 Comm | 0.036801 | 0.036801 | 0.036801 | 0.0 | 0.72 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.02 Other | | 0.109 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 1568763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568763 -13.46582 -13.46582 -7.6354935 3.5599816 -3.9745256 -22.491936 -13.46582 0 1568800 -13.466102 -13.466102 -0.35316718 -0.27801508 -0.26254005 -0.51894642 -13.466102 0 1568900 -13.466124 -13.466124 -0.53307634 -0.9592151 -0.34999453 -0.2900194 -13.466124 0 1569000 -13.466125 -13.466125 -0.035999319 -0.025085447 -0.061686933 -0.021225577 -13.466125 0 1569100 -13.466125 -13.466125 -0.0059871561 0.018515889 -0.016934462 -0.019542895 -13.466125 0 1569200 -13.466125 -13.466125 0.00065231861 -0.0002374956 0.00053839477 0.0016560566 -13.466125 0 1569300 -13.466125 -13.466125 0.0020815026 0.0021324969 0.0015933666 0.0025186442 -13.466125 0 1569400 -13.466125 -13.466125 9.3778139e-05 0.00010625956 8.6153167e-05 8.8921691e-05 -13.466125 0 1569469 -13.466125 -13.466125 -7.2543937e-09 -4.8573231e-09 -1.0298077e-07 8.6074912e-08 -13.466125 0 Loop time of 4.61255 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4658200558 -13.4661246887 -13.4661246887 Force two-norm initial, final = 0.0764559 2.9388e-08 Force max component initial, final = 0.0730065 5.92528e-09 Final line search alpha, max atom move = 0.5 2.96264e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4499 | 4.4499 | 4.4499 | 0.0 | 96.47 Neigh | 0.027436 | 0.027436 | 0.027436 | 0.0 | 0.59 Comm | 0.034878 | 0.034878 | 0.034878 | 0.0 | 0.76 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.02 Other | | 0.09938 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569469 -13.471607 -13.471607 -8.5931393 4.1656475 -4.7160294 -25.229036 -13.471607 0 1569500 -13.471963 -13.471963 -0.40927372 -0.87534777 0.040101978 -0.39257537 -13.471963 0 1569600 -13.471999 -13.471999 -0.080066232 -0.079032786 -0.0028566502 -0.15830926 -13.471999 0 1569700 -13.471999 -13.471999 -0.024202831 -0.042805415 -0.037686396 0.007883318 -13.471999 0 1569800 -13.471999 -13.471999 -0.0097973849 -0.026485119 -0.0091229672 0.0062159316 -13.471999 0 1569900 -13.471999 -13.471999 0.0054542743 0.011814122 0.017960976 -0.013412275 -13.471999 0 1570000 -13.471999 -13.471999 0.00053644097 -0.0032609748 0.0015789024 0.0032913953 -13.471999 0 1570100 -13.471999 -13.471999 -0.00010737967 0.00021606515 -0.00028493519 -0.00025326899 -13.471999 0 1570175 -13.471999 -13.471999 -2.4066589e-09 -1.9449067e-06 1.9244435e-06 1.3243255e-08 -13.471999 0 Loop time of 4.59185 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4716072134 -13.4719988458 -13.4719988458 Force two-norm initial, final = 0.0859935 2.60428e-08 Force max component initial, final = 0.0818669 6.30843e-09 Final line search alpha, max atom move = 0.5 3.15422e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4262 | 4.4262 | 4.4262 | 0.0 | 96.39 Neigh | 0.031233 | 0.031233 | 0.031233 | 0.0 | 0.68 Comm | 0.034817 | 0.034817 | 0.034817 | 0.0 | 0.76 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.02 Other | | 0.09865 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 32 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 : 1570175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570175 -13.477777 -13.477777 -9.0635816 4.6569482 -5.4640572 -26.383636 -13.477777 0 1570200 -13.47816 -13.47816 -0.46115927 -4.1336 0.29972622 2.450396 -13.47816 0 1570300 -13.478205 -13.478205 0.43371246 -0.75738251 1.260542 0.79797791 -13.478205 0 1570400 -13.47821 -13.47821 -0.080664399 -0.18847517 -0.34918074 0.29566271 -13.47821 0 1570500 -13.478211 -13.478211 0.11916755 -0.069304237 0.13466546 0.29214142 -13.478211 0 1570600 -13.478211 -13.478211 -0.0018098653 -0.053380275 0.0074693858 0.040481293 -13.478211 0 1570700 -13.478211 -13.478211 0.0050447237 0.072193097 -0.035646767 -0.021412159 -13.478211 0 1570800 -13.478211 -13.478211 -0.033012255 -0.024070156 -0.030537513 -0.044429097 -13.478211 0 1570900 -13.478211 -13.478211 -0.0033745783 -0.0033373006 0.00042354428 -0.0072099785 -13.478211 0 1570929 -13.478211 -13.478211 -0.00025027609 -0.00053118639 -0.00038363002 0.00016398815 -13.478211 0 Loop time of 4.87058 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4777770672 -13.478210784 -13.478210784 Force two-norm initial, final = 0.0903964 2.79285e-06 Force max component initial, final = 0.0855857 1.72229e-06 Final line search alpha, max atom move = 1 1.72229e-06 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7005 | 4.7005 | 4.7005 | 0.0 | 96.51 Neigh | 0.027274 | 0.027274 | 0.027274 | 0.0 | 0.56 Comm | 0.036855 | 0.036855 | 0.036855 | 0.0 | 0.76 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.02 Other | | 0.105 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 26 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 : 1570929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570929 -13.483697 -13.483697 -8.3943931 5.2389652 -5.8508692 -24.571275 -13.483697 0 1571000 -13.484067 -13.484067 -0.23867217 0.28734536 0.1074637 -1.1108256 -13.484067 0 1571100 -13.484073 -13.484073 -0.042887123 -0.29454831 -0.1806728 0.34655974 -13.484073 0 1571200 -13.484075 -13.484075 0.046534416 -0.11186055 -0.074515255 0.32597905 -13.484075 0 1571300 -13.48408 -13.48408 -0.6024901 -0.50943519 -0.24752705 -1.0505081 -13.48408 0 1571400 -13.484081 -13.484081 -0.00089333271 0.002514789 -0.004980229 -0.00021455807 -13.484081 0 1571454 -13.484081 -13.484081 -9.3074677e-05 4.5122472e-05 0.00033363047 -0.00065797697 -13.484081 0 Loop time of 3.41675 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4836970061 -13.4840806487 -13.4840806487 Force two-norm initial, final = 0.0852585 2.49908e-06 Force max component initial, final = 0.0796796 2.13383e-06 Final line search alpha, max atom move = 1 2.13383e-06 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2953 | 3.2953 | 3.2953 | 0.0 | 96.45 Neigh | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.63 Comm | 0.025783 | 0.025783 | 0.025783 | 0.0 | 0.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.02 Other | | 0.07334 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571454 -13.488353 -13.488353 -6.4466098 5.5625358 -5.9183064 -18.984059 -13.488353 0 1571500 -13.488563 -13.488563 0.68064471 1.8792028 1.7607273 -1.5979961 -13.488563 0 1571600 -13.48858 -13.48858 -0.19513932 0.26881787 -0.25978053 -0.59445531 -13.48858 0 1571700 -13.488583 -13.488583 0.036118069 -0.17760783 0.28635997 -0.00039793332 -13.488583 0 1571800 -13.488583 -13.488583 -0.022565435 0.11573386 -0.098026349 -0.085403812 -13.488583 0 1571900 -13.488583 -13.488583 -0.014006411 -0.018327367 -0.04473943 0.021047566 -13.488583 0 1572000 -13.488583 -13.488583 -0.00635866 0.006469376 -0.0042091161 -0.02133624 -13.488583 0 1572100 -13.488583 -13.488583 0.018520227 0.016320996 0.028958154 0.010281532 -13.488583 0 1572200 -13.488583 -13.488583 -0.025747815 -0.021349561 -0.024753558 -0.031140327 -13.488583 0 1572300 -13.488583 -13.488583 0.0029520589 0.0025458535 0.011744363 -0.0054340399 -13.488583 0 1572400 -13.488583 -13.488583 0.0035202463 0.0039357405 -0.00039445152 0.00701945 -13.488583 0 1572500 -13.488583 -13.488583 -7.2438985e-05 -0.00010380765 -0.00012804991 1.4540604e-05 -13.488583 0 1572514 -13.488583 -13.488583 -3.8140104e-08 -5.3808563e-06 -7.7383594e-06 1.3004795e-05 -13.488583 0 Loop time of 6.92139 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.488352862 -13.4885834563 -13.4885834563 Force two-norm initial, final = 0.0681617 1.86566e-07 Force max component initial, final = 0.0615428 4.21618e-08 Final line search alpha, max atom move = 0.5 2.10809e-08 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7024 | 6.7024 | 6.7024 | 0.0 | 96.84 Neigh | 0.018846 | 0.018846 | 0.018846 | 0.0 | 0.27 Comm | 0.050499 | 0.050499 | 0.050499 | 0.0 | 0.73 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.02 Other | | 0.1483 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 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 : 1572514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572514 -13.490501 -13.490501 -2.9885055 5.4709174 -5.4672166 -8.9692175 -13.490501 0 1572600 -13.49055 -13.49055 -0.19824351 -0.13457913 -0.1798458 -0.28030561 -13.49055 0 1572700 -13.490551 -13.490551 -0.048363191 0.012423143 0.015522799 -0.17303551 -13.490551 0 1572800 -13.490551 -13.490551 0.011884848 0.020111848 0.026213174 -0.010670478 -13.490551 0 1572900 -13.490551 -13.490551 0.0035236834 -0.0026407596 0.0010842406 0.012127569 -13.490551 0 1573000 -13.490551 -13.490551 0.0021513064 0.00010250455 -0.00089370782 0.0072451224 -13.490551 0 1573100 -13.490551 -13.490551 0.00021689397 0.00018830144 0.00015578986 0.00030659061 -13.490551 0 1573200 -13.490551 -13.490551 0.00014041194 0.00012263115 0.00016933657 0.0001292681 -13.490551 0 1573220 -13.490551 -13.490551 4.5613396e-08 -1.3740857e-06 1.2776436e-06 2.3328226e-07 -13.490551 0 Loop time of 4.62737 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.49050107 -13.4905509316 -13.4905509316 Force two-norm initial, final = 0.0388366 3.69922e-08 Force max component initial, final = 0.0290701 7.73293e-09 Final line search alpha, max atom move = 0.5 3.86647e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4841 | 4.4841 | 4.4841 | 0.0 | 96.90 Neigh | 0.0088458 | 0.0088458 | 0.0088458 | 0.0 | 0.19 Comm | 0.034016 | 0.034016 | 0.034016 | 0.0 | 0.74 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.02 Other | | 0.09946 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 9 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 : 1573220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573220 -13.489083 -13.489083 2.3151095 5.3476192 -4.4581052 6.0558145 -13.489083 0 1573300 -13.489106 -13.489106 0.11709882 0.27419727 0.019273905 0.057825279 -13.489106 0 1573400 -13.489106 -13.489106 0.062308388 0.02025803 0.058951649 0.10771549 -13.489106 0 1573500 -13.489106 -13.489106 0.027446727 0.065012795 0.0090574481 0.0082699386 -13.489106 0 1573600 -13.489106 -13.489106 0.00027218474 0.00034711295 0.00051915379 -4.9712512e-05 -13.489106 0 1573661 -13.489106 -13.489106 0.00096863215 0.00069179593 0.00033457131 0.0018795292 -13.489106 0 Loop time of 2.83111 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4890828321 -13.4891060288 -13.4891060288 Force two-norm initial, final = 0.0301881 7.22497e-06 Force max component initial, final = 0.0196255 6.09106e-06 Final line search alpha, max atom move = 1 6.09106e-06 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7458 | 2.7458 | 2.7458 | 0.0 | 96.99 Neigh | 0.0039482 | 0.0039482 | 0.0039482 | 0.0 | 0.14 Comm | 0.020246 | 0.020246 | 0.020246 | 0.0 | 0.72 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.02 Other | | 0.06051 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 1573661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573661 -13.483925 -13.483925 7.839099 4.2899817 -2.919895 22.14721 -13.483925 0 1573700 -13.484187 -13.484187 -1.0613409 -1.4506789 -1.3800063 -0.35333751 -13.484187 0 1573800 -13.484199 -13.484199 -0.088488224 0.30288426 0.16107125 -0.72942018 -13.484199 0 1573900 -13.484202 -13.484202 -0.35910582 -0.311287 -0.35198746 -0.41404299 -13.484202 0 1574000 -13.484203 -13.484203 0.19685812 0.19062588 0.15894815 0.24100032 -13.484203 0 1574100 -13.484205 -13.484205 0.0046562391 -0.028192223 0.069258013 -0.027097073 -13.484205 0 1574200 -13.484205 -13.484205 0.0033777782 -0.0016895162 -0.0036348797 0.01545773 -13.484205 0 1574300 -13.484205 -13.484205 4.792328e-05 2.9137744e-05 0.00010550414 9.1279514e-06 -13.484205 0 1574382 -13.484205 -13.484205 -1.60309e-07 -1.0622997e-05 1.4889706e-05 -4.7476362e-06 -13.484205 0 Loop time of 4.6623 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4839252112 -13.4842047984 -13.4842047984 Force two-norm initial, final = 0.0752718 9.97517e-08 Force max component initial, final = 0.0717795 4.82725e-08 Final line search alpha, max atom move = 0.5 2.41362e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5122 | 4.5122 | 4.5122 | 0.0 | 96.78 Neigh | 0.016456 | 0.016456 | 0.016456 | 0.0 | 0.35 Comm | 0.033987 | 0.033987 | 0.033987 | 0.0 | 0.73 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.02 Other | | 0.09872 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 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 : 1574382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574382 -13.476001 -13.476001 12.509102 2.7996088 -1.3089898 36.036688 -13.476001 0 1574400 -13.476609 -13.476609 0.98303886 0.48481088 -0.49289397 2.9571997 -13.476609 0 1574500 -13.476684 -13.476684 -0.23025593 -0.024439322 -0.30135406 -0.36497441 -13.476684 0 1574600 -13.476687 -13.476687 -0.0071795454 -0.018595626 0.0049215712 -0.0078645811 -13.476687 0 1574700 -13.476688 -13.476688 -0.09518738 -0.1357919 -0.092812903 -0.056957339 -13.476688 0 1574800 -13.476688 -13.476688 -0.02059298 -0.05153304 -0.014912117 0.0046662157 -13.476688 0 1574900 -13.476688 -13.476688 0.002765151 0.014045099 -0.01572632 0.0099766742 -13.476688 0 1575000 -13.476688 -13.476688 0.0075941775 0.0060456454 0.011082021 0.0056548661 -13.476688 0 1575100 -13.476688 -13.476688 0.00022188833 0.00016791009 0.00022141736 0.00027633753 -13.476688 0 1575200 -13.476688 -13.476688 -2.1779918e-05 -2.933819e-05 -4.1353684e-05 5.3521203e-06 -13.476688 0 1575300 -13.476688 -13.476688 0.00012746615 0.00015163963 0.00014585866 8.4900175e-05 -13.476688 0 1575400 -13.476688 -13.476688 -8.0194087e-06 -9.4059848e-06 -7.120073e-06 -7.5321682e-06 -13.476688 0 1575439 -13.476688 -13.476688 -9.5227949e-10 3.1071136e-09 -2.7866144e-09 -3.1773376e-09 -13.476688 0 Loop time of 6.82473 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4760006568 -13.4766876183 -13.4766876183 Force two-norm initial, final = 0.119765 1.39271e-09 Force max component initial, final = 0.116825 3.01121e-10 Final line search alpha, max atom move = 0.5 1.50561e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6013 | 6.6013 | 6.6013 | 0.0 | 96.73 Neigh | 0.024391 | 0.024391 | 0.024391 | 0.0 | 0.36 Comm | 0.050376 | 0.050376 | 0.050376 | 0.0 | 0.74 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.02 Other | | 0.1472 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 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 : 1575439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575439 -13.466769 -13.466769 15.213426 1.1160599 -0.19837208 44.722589 -13.466769 0 1575500 -13.467753 -13.467753 -2.9482857 -2.1229688 -7.8214156 1.0995272 -13.467753 0 1575600 -13.467775 -13.467775 -0.41393605 -0.30004444 -0.55885132 -0.3829124 -13.467775 0 1575700 -13.467776 -13.467776 0.011171527 0.011861614 0.0091581053 0.012494861 -13.467776 0 1575800 -13.467776 -13.467776 0.00025096023 0.00016187993 -3.9159059e-05 0.00063015984 -13.467776 0 1575855 -13.467776 -13.467776 1.2408273e-06 0.00037627002 -0.00021129515 -0.00016125239 -13.467776 0 Loop time of 2.72038 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 = -13.4667686089 -13.4677756481 -13.4677756481 Force two-norm initial, final = 0.148127 1.70164e-06 Force max component initial, final = 0.14504 1.22101e-06 Final line search alpha, max atom move = 1 1.22101e-06 Iterations, force evaluations = 416 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6222 | 2.6222 | 2.6222 | 0.0 | 96.39 Neigh | 0.018691 | 0.018691 | 0.018691 | 0.0 | 0.69 Comm | 0.020602 | 0.020602 | 0.020602 | 0.0 | 0.76 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.02 Other | | 0.05835 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 1575855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575855 -13.457426 -13.457426 15.955224 -0.60989271 0.72619457 47.749371 -13.457426 0 1575900 -13.458482 -13.458482 -0.32459253 -1.0939975 -0.21835603 0.33857597 -13.458482 0 1576000 -13.458543 -13.458543 -0.75134825 -0.71120853 -0.74979819 -0.79303802 -13.458543 0 1576100 -13.458544 -13.458544 0.077412643 0.027852916 0.034301129 0.17008388 -13.458544 0 1576200 -13.458544 -13.458544 -0.0077442068 0.046807227 0.035395118 -0.10543496 -13.458544 0 1576300 -13.458544 -13.458544 -0.011293071 -0.020034763 -0.0034277989 -0.010416651 -13.458544 0 1576400 -13.458544 -13.458544 0.0058855891 0.0040512374 0.0092425409 0.0043629889 -13.458544 0 1576446 -13.458544 -13.458544 -0.0011291363 -0.00034348199 -0.0015695846 -0.0014743423 -13.458544 0 Loop time of 3.86945 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.457425931 -13.4585438832 -13.4585438832 Force two-norm initial, final = 0.158137 9.48099e-06 Force max component initial, final = 0.154931 5.09515e-06 Final line search alpha, max atom move = 1 5.09515e-06 Iterations, force evaluations = 591 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7305 | 3.7305 | 3.7305 | 0.0 | 96.41 Neigh | 0.02578 | 0.02578 | 0.02578 | 0.0 | 0.67 Comm | 0.029223 | 0.029223 | 0.029223 | 0.0 | 0.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.02 Other | | 0.0832 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 1576446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576446 -13.448675 -13.448675 15.494896 -1.8217547 1.1500986 47.156344 -13.448675 0 1576500 -13.449695 -13.449695 -0.40872608 -0.5709471 -0.3371561 -0.31807503 -13.449695 0 1576600 -13.449734 -13.449734 -0.67641258 -0.49935855 -1.273224 -0.25665518 -13.449734 0 1576700 -13.449736 -13.449736 -0.0036243716 0.057875663 -0.0078908751 -0.060857903 -13.449736 0 1576800 -13.449736 -13.449736 0.0033267189 -0.0017775435 -0.0010933072 0.012851007 -13.449736 0 1576900 -13.449736 -13.449736 0.0091347774 0.01849837 -0.0010539363 0.0099598988 -13.449736 0 1577000 -13.449736 -13.449736 -0.0056828237 -0.019215023 0.0046775376 -0.0025109855 -13.449736 0 1577100 -13.449736 -13.449736 -0.003357189 -0.0045347547 -0.0022930326 -0.0032437798 -13.449736 0 1577200 -13.449736 -13.449736 0.00042288322 0.00041398239 0.00042558126 0.00042908603 -13.449736 0 1577300 -13.449736 -13.449736 -2.241672e-06 1.0067479e-05 -1.3613816e-05 -3.1786782e-06 -13.449736 0 1577316 -13.449736 -13.449736 -8.9957947e-06 -2.7778824e-06 -1.4487374e-05 -9.7221281e-06 -13.449736 0 Loop time of 5.73453 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4486752714 -13.4497360604 -13.4497360604 Force two-norm initial, final = 0.156244 5.88807e-08 Force max component initial, final = 0.153086 4.70532e-08 Final line search alpha, max atom move = 1 4.70532e-08 Iterations, force evaluations = 870 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5355 | 5.5355 | 5.5355 | 0.0 | 96.53 Neigh | 0.032039 | 0.032039 | 0.032039 | 0.0 | 0.56 Comm | 0.042755 | 0.042755 | 0.042755 | 0.0 | 0.75 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.02 Other | | 0.1231 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 1577316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577316 -13.440875 -13.440875 14.243835 -1.8592154 1.1971098 43.39361 -13.440875 0 1577400 -13.441767 -13.441767 -1.7080415 -2.0268215 -0.84810068 -2.2492023 -13.441767 0 1577500 -13.441771 -13.441771 0.0040391557 0.018089838 -0.025481648 0.019509278 -13.441771 0 1577600 -13.441771 -13.441771 -0.0072817364 -0.046344739 0.063917916 -0.039418386 -13.441771 0 1577700 -13.441771 -13.441771 0.029291587 0.085600987 0.066370598 -0.064096825 -13.441771 0 1577800 -13.441771 -13.441771 0.014044743 0.0038166209 0.0033804997 0.034937108 -13.441771 0 1577900 -13.441771 -13.441771 -0.013442072 -0.018357922 -0.017136504 -0.0048317904 -13.441771 0 1578000 -13.441771 -13.441771 -0.00058440592 0.0019825554 0.0032236903 -0.0069594635 -13.441771 0 1578100 -13.441771 -13.441771 0.00027989008 8.1798753e-06 0.00062006544 0.00021142492 -13.441771 0 1578200 -13.441771 -13.441771 0.00010392305 0.00035543274 -0.00010993528 6.6271706e-05 -13.441771 0 1578300 -13.441771 -13.441771 0.00036531091 0.00054333063 0.00022413369 0.0003284684 -13.441771 0 1578373 -13.441771 -13.441771 3.9713316e-08 -9.4584926e-06 -1.1429289e-05 2.1006921e-05 -13.441771 0 Loop time of 6.71312 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4408747909 -13.4417711392 -13.4417711392 Force two-norm initial, final = 0.14383 2.96509e-07 Force max component initial, final = 0.140946 6.82303e-08 Final line search alpha, max atom move = 0.5 3.41152e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5035 | 6.5035 | 6.5035 | 0.0 | 96.88 Neigh | 0.013907 | 0.013907 | 0.013907 | 0.0 | 0.21 Comm | 0.049357 | 0.049357 | 0.049357 | 0.0 | 0.74 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.02 Other | | 0.1449 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1578373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578373 -13.434133 -13.434133 12.282663 -2.4654228 1.1535108 38.159901 -13.434133 0 1578400 -13.434764 -13.434764 0.81820059 0.80023081 -0.89853471 2.5529057 -13.434764 0 1578500 -13.434829 -13.434829 -0.34217559 -0.66459323 -0.22173626 -0.14019726 -13.434829 0 1578600 -13.43483 -13.43483 0.084654239 0.30758852 0.048503863 -0.10212967 -13.43483 0 1578700 -13.43483 -13.43483 -0.050138182 -0.062593548 0.015868853 -0.10368985 -13.43483 0 1578800 -13.434831 -13.434831 -0.0098164126 -0.01557023 -0.028190491 0.014311483 -13.434831 0 1578900 -13.434831 -13.434831 -0.017192053 0.015210183 -0.0047412539 -0.062045087 -13.434831 0 1579000 -13.434831 -13.434831 0.0077767173 -0.0012339303 -0.0035449517 0.028109034 -13.434831 0 1579100 -13.434831 -13.434831 0.0014787462 -0.00054608277 0.0046821156 0.0003002059 -13.434831 0 1579200 -13.434831 -13.434831 0.00012131438 0.0001791114 0.00011010886 7.4722888e-05 -13.434831 0 1579300 -13.434831 -13.434831 0.00023424305 0.00028859901 3.582484e-05 0.0003783053 -13.434831 0 1579400 -13.434831 -13.434831 1.2592525e-05 1.4169777e-06 1.0295352e-05 2.6065246e-05 -13.434831 0 1579440 -13.434831 -13.434831 2.951577e-06 4.2228188e-06 4.9475925e-06 -3.156802e-07 -13.434831 0 Loop time of 6.91377 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4341329898 -13.4348308704 -13.4348308704 Force two-norm initial, final = 0.126655 2.8034e-08 Force max component initial, final = 0.124008 1.60846e-08 Final line search alpha, max atom move = 0.5 8.04232e-09 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6754 | 6.6754 | 6.6754 | 0.0 | 96.55 Neigh | 0.036321 | 0.036321 | 0.036321 | 0.0 | 0.53 Comm | 0.052077 | 0.052077 | 0.052077 | 0.0 | 0.75 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.02 Other | | 0.1486 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 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 : 1579440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579440 -13.428468 -13.428468 10.281942 -2.6000884 1.0166531 32.429262 -13.428468 0 1579500 -13.428958 -13.428958 1.6649561 1.4854229 0.34470525 3.1647401 -13.428958 0 1579600 -13.428976 -13.428976 0.02426247 -0.022059928 0.057763807 0.03708353 -13.428976 0 1579700 -13.428976 -13.428976 0.076817122 -0.0057795122 0.22057376 0.015657114 -13.428976 0 1579800 -13.428976 -13.428976 0.0016821676 0.0020422354 0.0015235993 0.0014806681 -13.428976 0 1579900 -13.428976 -13.428976 -0.00018148593 -0.0026648831 -0.00015845973 0.0022788851 -13.428976 0 1580000 -13.428976 -13.428976 -3.8207033e-06 2.5951839e-05 2.4168942e-05 -6.1582891e-05 -13.428976 0 1580100 -13.428976 -13.428976 8.4345902e-08 -3.9741294e-08 -1.1978551e-07 4.1256451e-07 -13.428976 0 1580200 -13.428976 -13.428976 1.0488643e-08 5.3890214e-09 1.9434798e-08 6.6421094e-09 -13.428976 0 1580300 -13.428976 -13.428976 -1.6397715e-09 -6.5879687e-10 -1.4708881e-09 -2.7896296e-09 -13.428976 0 1580362 -13.428976 -13.428976 3.0406227e-10 1.2386554e-09 -5.148299e-10 1.8836131e-10 -13.428976 0 Loop time of 5.89403 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.428468252 -13.4289761968 -13.4289761968 Force two-norm initial, final = 0.107762 4.90479e-12 Force max component initial, final = 0.105433 4.02886e-12 Final line search alpha, max atom move = 1 4.02886e-12 Iterations, force evaluations = 922 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6982 | 5.6982 | 5.6982 | 0.0 | 96.68 Neigh | 0.026372 | 0.026372 | 0.026372 | 0.0 | 0.45 Comm | 0.043232 | 0.043232 | 0.043232 | 0.0 | 0.73 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.02 Other | | 0.1251 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 1580362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580362 -13.423868 -13.423868 8.3312539 -2.3001268 0.77281916 26.521069 -13.423868 0 1580400 -13.424191 -13.424191 -0.056172262 -0.45141937 0.64205994 -0.35915735 -13.424191 0 1580500 -13.424212 -13.424212 0.18696128 -0.18289955 0.26995347 0.47382992 -13.424212 0 1580600 -13.424212 -13.424212 0.034391347 0.098663639 0.075419884 -0.070909483 -13.424212 0 1580700 -13.424212 -13.424212 0.0027542816 0.0029974111 -0.00019095654 0.0054563904 -13.424212 0 1580800 -13.424212 -13.424212 -0.0026425585 -0.0017485986 0.00093096835 -0.0071100454 -13.424212 0 1580900 -13.424212 -13.424212 -1.4170341e-05 -1.515973e-05 -1.5454845e-05 -1.1896449e-05 -13.424212 0 1581000 -13.424212 -13.424212 -1.3367329e-06 -1.8447697e-06 -4.9481785e-07 -1.6706111e-06 -13.424212 0 1581021 -13.424212 -13.424212 4.0399287e-07 3.5038613e-07 8.0819578e-07 5.3396699e-08 -13.424212 0 Loop time of 4.22489 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4238684166 -13.4242121163 -13.4242121163 Force two-norm initial, final = 0.0881739 2.89313e-09 Force max component initial, final = 0.0862581 2.62938e-09 Final line search alpha, max atom move = 1 2.62938e-09 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0834 | 4.0834 | 4.0834 | 0.0 | 96.65 Neigh | 0.019366 | 0.019366 | 0.019366 | 0.0 | 0.46 Comm | 0.031411 | 0.031411 | 0.031411 | 0.0 | 0.74 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.02 Other | | 0.08983 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48079 ave 48079 max 48079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48079 Ave neighs/atom = 414.474 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 : 1581021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581021 -13.420304 -13.420304 6.3523387 -1.9880418 0.58088418 20.464174 -13.420304 0 1581100 -13.420512 -13.420512 0.043850739 0.036178795 -0.035415049 0.13078847 -13.420512 0 1581200 -13.420513 -13.420513 7.4109138e-05 -0.017273762 0.01183933 0.0056567603 -13.420513 0 1581300 -13.420513 -13.420513 0.0044873992 -0.033910718 0.036924378 0.010448537 -13.420513 0 1581400 -13.420513 -13.420513 -0.031592273 -0.047788067 -0.014706296 -0.032282457 -13.420513 0 1581500 -13.420513 -13.420513 0.0047412878 0.0026770645 0.012267866 -0.00072106692 -13.420513 0 1581600 -13.420513 -13.420513 0.0022195551 0.0077037926 -0.0040432998 0.0029981724 -13.420513 0 1581700 -13.420513 -13.420513 -0.00037067286 -0.0003411704 -0.00040227517 -0.00036857301 -13.420513 0 1581727 -13.420513 -13.420513 -7.7582191e-08 -3.5499582e-07 4.6341619e-08 7.5907628e-08 -13.420513 0 Loop time of 4.58571 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4203039733 -13.4205129234 -13.4205129234 Force two-norm initial, final = 0.0681179 5.84461e-08 Force max component initial, final = 0.0665805 1.03938e-08 Final line search alpha, max atom move = 0.5 5.19689e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4424 | 4.4424 | 4.4424 | 0.0 | 96.88 Neigh | 0.010941 | 0.010941 | 0.010941 | 0.0 | 0.24 Comm | 0.03344 | 0.03344 | 0.03344 | 0.0 | 0.73 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.02 Other | | 0.09796 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 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 : 1581727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581727 -13.41773 -13.41773 4.5886927 -1.5429954 0.46799938 14.841074 -13.41773 0 1581800 -13.417833 -13.417833 0.032747736 -0.48868472 -0.17874635 0.76567428 -13.417833 0 1581900 -13.417838 -13.417838 0.26095631 -0.12684403 0.72446325 0.1852497 -13.417838 0 1582000 -13.41784 -13.41784 0.081978087 -0.10299911 0.24629549 0.10263789 -13.41784 0 1582100 -13.417841 -13.417841 -0.018599969 0.010530479 -0.017693564 -0.048636822 -13.417841 0 1582200 -13.417841 -13.417841 -0.0011345392 -0.002037283 -0.0092681097 0.0079017751 -13.417841 0 1582300 -13.417841 -13.417841 -0.026416452 -0.047813858 -0.023498773 -0.0079367262 -13.417841 0 1582400 -13.417841 -13.417841 -0.00072287375 -0.010301516 -0.00068221385 0.0088151084 -13.417841 0 1582500 -13.417841 -13.417841 -0.00034676077 -0.00034916698 -0.00050642763 -0.0001846877 -13.417841 0 1582600 -13.417841 -13.417841 -0.00053878834 -0.00041146536 -0.00077399204 -0.00043090763 -13.417841 0 1582700 -13.417841 -13.417841 -3.6637733e-06 -3.8118883e-06 -1.673542e-06 -5.5058896e-06 -13.417841 0 1582800 -13.417841 -13.417841 -2.2221544e-08 -4.161739e-08 -6.5612006e-09 -1.8486042e-08 -13.417841 0 1582810 -13.417841 -13.417841 -3.353869e-08 7.4500947e-09 -7.5795033e-08 -3.2271132e-08 -13.417841 0 Loop time of 6.92356 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4177299203 -13.4178408111 -13.4178408111 Force two-norm initial, final = 0.0494292 3.39594e-10 Force max component initial, final = 0.048298 2.46706e-10 Final line search alpha, max atom move = 0.5 1.23353e-10 Iterations, force evaluations = 1083 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7108 | 6.7108 | 6.7108 | 0.0 | 96.93 Neigh | 0.010604 | 0.010604 | 0.010604 | 0.0 | 0.15 Comm | 0.05109 | 0.05109 | 0.05109 | 0.0 | 0.74 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.02 Other | | 0.1496 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1582810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582810 -13.416128 -13.416128 2.9959053 -0.80373722 0.36167982 9.4297732 -13.416128 0 1582900 -13.416171 -13.416171 -0.037221645 -0.17962474 -0.20558377 0.27354358 -13.416171 0 1583000 -13.416172 -13.416172 0.040294348 -0.082535889 0.1550649 0.048354038 -13.416172 0 1583100 -13.416172 -13.416172 0.00091701651 0.042155005 0.029237803 -0.068641759 -13.416172 0 1583200 -13.416172 -13.416172 0.0043782718 0.0040826251 0.0075536857 0.0014985047 -13.416172 0 1583300 -13.416172 -13.416172 0.0097251198 0.012452878 0.0029312834 0.013791197 -13.416172 0 1583359 -13.416172 -13.416172 -0.0007564188 -0.0014891262 -0.00034011393 -0.00044001624 -13.416172 0 Loop time of 3.57125 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4161279026 -13.4161721717 -13.4161721717 Force two-norm initial, final = 0.0313441 5.19388e-06 Force max component initial, final = 0.0306937 4.84771e-06 Final line search alpha, max atom move = 1 4.84771e-06 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4597 | 3.4597 | 3.4597 | 0.0 | 96.88 Neigh | 0.0079148 | 0.0079148 | 0.0079148 | 0.0 | 0.22 Comm | 0.02602 | 0.02602 | 0.02602 | 0.0 | 0.73 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.02 Other | | 0.07691 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 1583359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583359 -13.415474 -13.415474 1.2237434 -0.28269695 0.084905662 3.8690216 -13.415474 0 1583400 -13.415481 -13.415481 -0.089032132 0.16999866 -0.24069239 -0.19640267 -13.415481 0 1583500 -13.415482 -13.415482 -0.078332011 -0.21107984 -0.10810229 0.084186096 -13.415482 0 1583600 -13.415482 -13.415482 -0.050874204 -0.14371331 -0.039074178 0.030164877 -13.415482 0 1583700 -13.415482 -13.415482 -0.0049496393 -0.0075933845 -0.0061179969 -0.0011375365 -13.415482 0 1583800 -13.415482 -13.415482 -0.00049502743 -0.0020537877 -0.00084689721 0.0014156026 -13.415482 0 1583900 -13.415482 -13.415482 -4.8319077e-05 -4.6711535e-05 -4.1264931e-05 -5.6980766e-05 -13.415482 0 1584000 -13.415482 -13.415482 2.4383223e-08 7.268768e-07 1.8886521e-07 -8.4259235e-07 -13.415482 0 1584073 -13.415482 -13.415482 5.9588553e-10 7.6429818e-11 1.4318339e-09 2.7939287e-10 -13.415482 0 Loop time of 4.66532 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4154742548 -13.4154819121 -13.4154819121 Force two-norm initial, final = 0.0128455 1.05622e-10 Force max component initial, final = 0.0125951 2.1128e-11 Final line search alpha, max atom move = 0.5 1.0564e-11 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5255 | 4.5255 | 4.5255 | 0.0 | 97.00 Neigh | 0.004148 | 0.004148 | 0.004148 | 0.0 | 0.09 Comm | 0.033707 | 0.033707 | 0.033707 | 0.0 | 0.72 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.02 Other | | 0.1009 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584073 -13.415754 -13.415754 -0.35009185 0.27641869 0.071584077 -1.3982783 -13.415754 0 1584100 -13.415755 -13.415755 -0.1240226 -0.23484543 -0.16997596 0.032753586 -13.415755 0 1584200 -13.415755 -13.415755 -0.0001149316 0.0069608466 -0.0043196005 -0.0029860409 -13.415755 0 1584300 -13.415755 -13.415755 6.9132548e-05 -0.00012934961 0.00026457853 7.2168721e-05 -13.415755 0 1584360 -13.415755 -13.415755 -6.0596584e-07 9.2199129e-06 -4.0203787e-06 -7.0174317e-06 -13.415755 0 Loop time of 1.86113 on 1 procs for 287 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4157542374 -13.4157552965 -13.4157552965 Force two-norm initial, final = 0.00472661 5.1417e-08 Force max component initial, final = 0.00455217 3.00153e-08 Final line search alpha, max atom move = 0.5 1.50077e-08 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8077 | 1.8077 | 1.8077 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013248 | 0.013248 | 0.013248 | 0.0 | 0.71 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.02 Other | | 0.03983 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584360 -13.41698 -13.41698 -2.1693631 0.51268242 -0.25609218 -6.7646796 -13.41698 0 1584400 -13.417002 -13.417002 -0.009319161 0.14092982 0.072961959 -0.24184926 -13.417002 0 1584500 -13.417004 -13.417004 0.021114297 -0.021494396 -0.0064830018 0.09132029 -13.417004 0 1584600 -13.417004 -13.417004 0.010278827 -0.0047013472 0.018535974 0.017001855 -13.417004 0 1584700 -13.417004 -13.417004 0.017680509 0.027671126 0.0071674513 0.018202951 -13.417004 0 1584800 -13.417004 -13.417004 0.0015447266 0.0017743298 -0.00051768365 0.0033775338 -13.417004 0 1584900 -13.417004 -13.417004 -0.00038367793 -0.00048221754 1.514124e-05 -0.00068395749 -13.417004 0 1585000 -13.417004 -13.417004 1.7157501e-05 2.7433003e-05 6.4776151e-06 1.7561884e-05 -13.417004 0 1585100 -13.417004 -13.417004 -2.7166364e-08 -4.1194534e-08 4.6365406e-10 -4.0768211e-08 -13.417004 0 1585200 -13.417004 -13.417004 -1.635844e-11 -1.4664059e-09 -2.8319082e-10 1.7005214e-09 -13.417004 0 1585246 -13.417004 -13.417004 -1.8843778e-10 5.5935749e-12 -6.2446334e-12 -5.6466229e-10 -13.417004 0 Loop time of 5.82472 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4169798789 -13.417003654 -13.417003654 Force two-norm initial, final = 0.0224639 1.97042e-12 Force max component initial, final = 0.0220224 1.83825e-12 Final line search alpha, max atom move = 1 1.83825e-12 Iterations, force evaluations = 886 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6495 | 5.6495 | 5.6495 | 0.0 | 96.99 Neigh | 0.006165 | 0.006165 | 0.006165 | 0.0 | 0.11 Comm | 0.041891 | 0.041891 | 0.041891 | 0.0 | 0.72 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.02 Other | | 0.1259 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1585246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585246 -13.41916 -13.41916 -3.6420375 1.0858886 -0.38019971 -11.631801 -13.41916 0 1585300 -13.419232 -13.419232 0.29224948 1.2854302 0.58506707 -0.99374882 -13.419232 0 1585400 -13.419234 -13.419234 0.043489193 0.029763263 0.061078554 0.039625762 -13.419234 0 1585500 -13.419234 -13.419234 -0.0016314363 -0.001370975 -0.0013686167 -0.0021547171 -13.419234 0 1585600 -13.419234 -13.419234 -6.84442e-07 -8.8005166e-07 -3.0157068e-07 -8.7170366e-07 -13.419234 0 1585700 -13.419234 -13.419234 -1.2797577e-06 4.4285665e-06 -5.9045741e-06 -2.3632657e-06 -13.419234 0 1585800 -13.419234 -13.419234 -1.3449631e-06 8.9292532e-07 5.3888277e-06 -1.0316642e-05 -13.419234 0 1585900 -13.419234 -13.419234 -5.3513581e-08 -4.0740112e-07 1.0301868e-07 1.438417e-07 -13.419234 0 1586000 -13.419234 -13.419234 1.7985167e-07 -1.328761e-07 3.0258844e-07 3.6984266e-07 -13.419234 0 1586100 -13.419234 -13.419234 1.3976672e-09 2.0115724e-10 1.2444045e-09 2.7474399e-09 -13.419234 0 1586153 -13.419234 -13.419234 -4.2940436e-10 -1.3048435e-09 1.6620445e-10 -1.49574e-10 -13.419234 0 Loop time of 5.82532 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4191598357 -13.4192337265 -13.4192337265 Force two-norm initial, final = 0.0387013 4.51972e-12 Force max component initial, final = 0.0378637 4.24678e-12 Final line search alpha, max atom move = 1 4.24678e-12 Iterations, force evaluations = 907 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6486 | 5.6486 | 5.6486 | 0.0 | 96.97 Neigh | 0.0087383 | 0.0087383 | 0.0087383 | 0.0 | 0.15 Comm | 0.041738 | 0.041738 | 0.041738 | 0.0 | 0.72 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.02 Other | | 0.125 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1586153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586153 -13.422317 -13.422317 -5.1990832 1.4830066 -0.53592839 -16.544328 -13.422317 0 1586200 -13.422462 -13.422462 -0.37201444 1.5309614 -0.27920696 -2.3677977 -13.422462 0 1586300 -13.422469 -13.422469 -0.019468212 0.096060495 0.048103537 -0.20256867 -13.422469 0 1586400 -13.42247 -13.42247 0.047526725 0.053456069 0.0071160988 0.082008008 -13.42247 0 1586500 -13.42247 -13.42247 -0.009123039 0.0050524034 0.012277585 -0.044699106 -13.42247 0 1586600 -13.42247 -13.42247 0.0120439 -0.014031123 0.011657368 0.038505455 -13.42247 0 1586700 -13.42247 -13.42247 0.0059774049 0.0098038319 0.0038044601 0.0043239226 -13.42247 0 1586800 -13.42247 -13.42247 -2.6381665e-05 0.00011337617 -3.3620296e-05 -0.00015890087 -13.42247 0 1586859 -13.42247 -13.42247 -1.8837314e-07 -1.7215915e-07 -1.4744412e-07 -2.4551615e-07 -13.42247 0 Loop time of 4.47852 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4223170679 -13.422469678 -13.422469678 Force two-norm initial, final = 0.0550269 2.77456e-08 Force max component initial, final = 0.0538463 6.02704e-09 Final line search alpha, max atom move = 0.5 3.01352e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3282 | 4.3282 | 4.3282 | 0.0 | 96.64 Neigh | 0.020976 | 0.020976 | 0.020976 | 0.0 | 0.47 Comm | 0.033216 | 0.033216 | 0.033216 | 0.0 | 0.74 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.02 Other | | 0.09524 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 1586859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586859 -13.426489 -13.426489 -6.7774959 1.7029189 -0.69438947 -21.341017 -13.426489 0 1586900 -13.426732 -13.426732 -0.093006221 0.31974918 -0.50060327 -0.098164565 -13.426732 0 1587000 -13.426746 -13.426746 -0.3358641 -0.54657962 -0.58284899 0.12183632 -13.426746 0 1587100 -13.426747 -13.426747 -0.079384689 -0.12788236 -0.0335944 -0.076677309 -13.426747 0 1587200 -13.426748 -13.426748 0.11664169 0.14591971 0.072582513 0.13142284 -13.426748 0 1587300 -13.426749 -13.426749 -0.0091018194 -0.012645755 -0.01483674 0.00017703739 -13.426749 0 1587400 -13.426749 -13.426749 0.0011198995 0.00043091136 0.0011102021 0.0018185851 -13.426749 0 1587500 -13.426749 -13.426749 -4.7945958e-05 0.00016298334 -1.4972688e-05 -0.00029184853 -13.426749 0 1587565 -13.426749 -13.426749 -1.1730193e-09 -1.3552075e-07 1.5478837e-07 -2.2786674e-08 -13.426749 0 Loop time of 4.55188 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4264894558 -13.4267488416 -13.4267488416 Force two-norm initial, final = 0.0709221 4.44931e-09 Force max component initial, final = 0.0694419 7.95893e-10 Final line search alpha, max atom move = 0.5 3.97947e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4088 | 4.4088 | 4.4088 | 0.0 | 96.86 Neigh | 0.011728 | 0.011728 | 0.011728 | 0.0 | 0.26 Comm | 0.033107 | 0.033107 | 0.033107 | 0.0 | 0.73 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.02 Other | | 0.09731 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1587565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587565 -13.431715 -13.431715 -8.1943048 2.0796754 -0.8548297 -25.80776 -13.431715 0 1587600 -13.432057 -13.432057 1.5561004 -0.87339699 2.3163492 3.2253491 -13.432057 0 1587700 -13.432106 -13.432106 0.40470952 0.42620724 0.16000595 0.62791537 -13.432106 0 1587800 -13.432106 -13.432106 -0.042415057 -0.073098896 -0.034980603 -0.019165672 -13.432106 0 1587900 -13.432106 -13.432106 -0.011390122 -0.0070959541 -0.011735867 -0.015338544 -13.432106 0 1588000 -13.432106 -13.432106 0.0019260952 0.0042696914 0.0086610017 -0.0071524074 -13.432106 0 1588100 -13.432106 -13.432106 -0.0043293539 -0.003702242 -0.0050218072 -0.0042640123 -13.432106 0 1588200 -13.432106 -13.432106 0.00018029633 0.00036232096 -0.00092815085 0.0011067189 -13.432106 0 1588300 -13.432106 -13.432106 -0.0002193069 -0.00024824304 -0.00025397252 -0.00015570514 -13.432106 0 1588373 -13.432106 -13.432106 4.9442985e-07 -3.5028272e-07 -4.1578188e-07 2.2493542e-06 -13.432106 0 Loop time of 5.15796 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4317153433 -13.4321060634 -13.4321060634 Force two-norm initial, final = 0.085785 1.31921e-08 Force max component initial, final = 0.0839512 7.31705e-09 Final line search alpha, max atom move = 0.5 3.65853e-09 Iterations, force evaluations = 808 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9774 | 4.9774 | 4.9774 | 0.0 | 96.50 Neigh | 0.02907 | 0.02907 | 0.02907 | 0.0 | 0.56 Comm | 0.039133 | 0.039133 | 0.039133 | 0.0 | 0.76 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.02 Other | | 0.1113 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 1588373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588373 -13.438009 -13.438009 -9.7302152 2.0267582 -0.92328445 -30.294119 -13.438009 0 1588400 -13.438506 -13.438506 1.1923989 1.4552495 -8.0775598 10.199507 -13.438506 0 1588500 -13.438554 -13.438554 0.23810333 0.30226856 0.32063191 0.091409509 -13.438554 0 1588600 -13.438556 -13.438556 -0.0060072397 -0.057628866 0.048151866 -0.0085447194 -13.438556 0 1588700 -13.438556 -13.438556 -0.043956529 -0.099723692 -0.0090111233 -0.023134772 -13.438556 0 1588800 -13.438556 -13.438556 0.026897101 0.024352328 0.0040017081 0.052337266 -13.438556 0 1588900 -13.438556 -13.438556 -0.0011183997 -0.0011099261 -9.3912167e-05 -0.0021513609 -13.438556 0 1589000 -13.438556 -13.438556 -9.4183553e-05 -0.00053650594 0.0001786425 7.5312787e-05 -13.438556 0 1589084 -13.438556 -13.438556 -2.4703836e-07 -9.4205675e-06 2.7146019e-06 5.9648505e-06 -13.438556 0 Loop time of 4.58236 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.438009274 -13.4385558223 -13.4385558223 Force two-norm initial, final = 0.100569 1.69091e-07 Force max component initial, final = 0.0985093 3.82818e-08 Final line search alpha, max atom move = 0.5 1.91409e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4138 | 4.4138 | 4.4138 | 0.0 | 96.32 Neigh | 0.034524 | 0.034524 | 0.034524 | 0.0 | 0.75 Comm | 0.035113 | 0.035113 | 0.035113 | 0.0 | 0.77 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.02 Other | | 0.09798 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1589084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589084 -13.445356 -13.445356 -11.190325 1.7286841 -1.056467 -34.243193 -13.445356 0 1589100 -13.445959 -13.445959 5.4951319 4.5280024 6.0994475 5.8579457 -13.445959 0 1589200 -13.446067 -13.446067 0.1025689 0.45244179 -0.49735947 0.35262439 -13.446067 0 1589300 -13.446069 -13.446069 0.029221209 0.071515545 0.0022152911 0.013932791 -13.446069 0 1589400 -13.446069 -13.446069 0.046637158 0.040499795 0.043015758 0.056395921 -13.446069 0 1589500 -13.446069 -13.446069 -0.0098547304 -0.011508787 -0.0032931289 -0.014762275 -13.446069 0 1589600 -13.446069 -13.446069 0.0024828898 0.0038051438 0.00034421883 0.0032993067 -13.446069 0 1589700 -13.446069 -13.446069 -6.7566048e-05 -4.4038181e-05 -7.7734898e-05 -8.0925064e-05 -13.446069 0 1589790 -13.446069 -13.446069 -2.840528e-09 -4.8139393e-08 2.3568498e-09 3.7260959e-08 -13.446069 0 Loop time of 4.5349 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4453562188 -13.4460689589 -13.4460689589 Force two-norm initial, final = 0.113563 3.47115e-08 Force max component initial, final = 0.111303 8.32562e-09 Final line search alpha, max atom move = 0.5 4.16281e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3534 | 4.3534 | 4.3534 | 0.0 | 96.00 Neigh | 0.047354 | 0.047354 | 0.047354 | 0.0 | 1.04 Comm | 0.035622 | 0.035622 | 0.035622 | 0.0 | 0.79 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.02 Other | | 0.09759 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1589790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589790 -13.453658 -13.453658 -12.216819 1.4698577 -0.932211 -37.188103 -13.453658 0 1589800 -13.454277 -13.454277 -22.653722 -15.837287 -16.327283 -35.796595 -13.454277 0 1589900 -13.454517 -13.454517 -0.16694635 -0.15937291 -0.094395717 -0.24707042 -13.454517 0 1590000 -13.454523 -13.454523 0.038934594 0.084642071 0.025083283 0.007078429 -13.454523 0 1590100 -13.454523 -13.454523 0.028267376 0.0092983504 0.01864553 0.056858247 -13.454523 0 1590200 -13.454523 -13.454523 0.0088431324 0.012128733 0.0081033734 0.0062972905 -13.454523 0 1590300 -13.454523 -13.454523 0.0036960875 0.0040882612 0.0014580596 0.0055419417 -13.454523 0 1590400 -13.454523 -13.454523 0.0012527105 0.001196805 -0.00091438071 0.0034757071 -13.454523 0 1590500 -13.454523 -13.454523 -0.0010712115 -0.0013019906 -0.00084662751 -0.0010650165 -13.454523 0 1590514 -13.454523 -13.454523 -2.9531982e-06 3.9996372e-06 2.9832529e-06 -1.5842485e-05 -13.454523 0 Loop time of 4.82175 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4536582777 -13.4545227274 -13.4545227274 Force two-norm initial, final = 0.123258 1.76132e-07 Force max component initial, final = 0.120817 5.14712e-08 Final line search alpha, max atom move = 0.5 2.57356e-08 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6242 | 4.6242 | 4.6242 | 0.0 | 95.90 Neigh | 0.055705 | 0.055705 | 0.055705 | 0.0 | 1.16 Comm | 0.038027 | 0.038027 | 0.038027 | 0.0 | 0.79 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.02 Other | | 0.1028 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 1590514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590514 -13.462659 -13.462659 -12.891951 0.9474022 -0.64186847 -38.981387 -13.462659 0 1590600 -13.46361 -13.46361 -2.1177956 -2.2777133 -1.9489789 -2.1266946 -13.46361 0 1590700 -13.463618 -13.463618 0.045071471 0.11602171 0.099890253 -0.08069755 -13.463618 0 1590800 -13.463618 -13.463618 -0.021410215 -0.033138893 -0.046044099 0.014952347 -13.463618 0 1590900 -13.463618 -13.463618 0.025238022 0.013208045 0.033416568 0.029089452 -13.463618 0 1591000 -13.463618 -13.463618 0.0029084242 0.0062892089 -0.00013037801 0.0025664417 -13.463618 0 1591100 -13.463618 -13.463618 0.00013043217 -0.00040093918 -0.0013008773 0.002093113 -13.463618 0 1591137 -13.463618 -13.463618 0.00052852992 0.00067091948 0.00033618705 0.00057848322 -13.463618 0 Loop time of 4.05459 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 = -13.4626589851 -13.463618412 -13.463618412 Force two-norm initial, final = 0.129098 3.17984e-06 Force max component initial, final = 0.126577 2.17715e-06 Final line search alpha, max atom move = 1 2.17715e-06 Iterations, force evaluations = 623 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9015 | 3.9015 | 3.9015 | 0.0 | 96.22 Neigh | 0.034052 | 0.034052 | 0.034052 | 0.0 | 0.84 Comm | 0.031331 | 0.031331 | 0.031331 | 0.0 | 0.77 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.02 Other | | 0.08692 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1591137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591137 -13.471828 -13.471828 -12.674805 -0.088340513 -0.011737048 -37.924337 -13.471828 0 1591200 -13.472729 -13.472729 1.4076535 0.85853892 0.1311614 3.2332602 -13.472729 0 1591300 -13.472756 -13.472756 0.81247618 0.35121988 0.31788918 1.7683195 -13.472756 0 1591400 -13.472759 -13.472759 0.25828069 0.23514624 -0.15364637 0.69334221 -13.472759 0 1591500 -13.472762 -13.472762 0.18486105 0.31666101 0.29941953 -0.061497396 -13.472762 0 1591600 -13.472763 -13.472763 0.014947278 -0.0053121441 0.016414562 0.033739416 -13.472763 0 1591700 -13.472763 -13.472763 0.021411545 -0.015787274 0.036078736 0.043943173 -13.472763 0 1591800 -13.472763 -13.472763 -0.025351715 -0.042914863 -0.020960397 -0.012179883 -13.472763 0 1591900 -13.472763 -13.472763 -7.3195241e-05 6.8212714e-05 0.00038011474 -0.00066791317 -13.472763 0 1592000 -13.472763 -13.472763 0.00017434299 0.00022403673 0.00028494723 1.4045029e-05 -13.472763 0 1592100 -13.472763 -13.472763 1.8804168e-05 -4.1445356e-06 3.1445192e-05 2.9111848e-05 -13.472763 0 1592200 -13.472763 -13.472763 -2.5033954e-07 -1.7408856e-06 1.8523894e-06 -8.6252245e-07 -13.472763 0 1592214 -13.472763 -13.472763 2.6653727e-08 1.1510362e-07 5.0893787e-08 -8.6036221e-08 -13.472763 0 Loop time of 7.12897 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4718283323 -13.472763274 -13.472763274 Force two-norm initial, final = 0.125593 7.31685e-09 Force max component initial, final = 0.12308 1.71043e-09 Final line search alpha, max atom move = 0.5 8.55217e-10 Iterations, force evaluations = 1077 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8829 | 6.8829 | 6.8829 | 0.0 | 96.55 Neigh | 0.04099 | 0.04099 | 0.04099 | 0.0 | 0.57 Comm | 0.052778 | 0.052778 | 0.052778 | 0.0 | 0.74 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.02 Other | | 0.1508 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1592214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592214 -13.480275 -13.480275 -11.705076 -1.5972281 0.55012353 -34.068123 -13.480275 0 1592300 -13.481016 -13.481016 0.68603538 1.2177504 2.4754812 -1.6351254 -13.481016 0 1592400 -13.481026 -13.481026 0.0048035981 -0.022799823 0.043890273 -0.0066796559 -13.481026 0 1592500 -13.481026 -13.481026 0.0034589065 0.0087757291 0.0052570824 -0.0036560921 -13.481026 0 1592600 -13.481026 -13.481026 0.011043698 0.01151686 0.0098287825 0.011785451 -13.481026 0 1592700 -13.481026 -13.481026 -0.0023831329 -0.012066541 0.000412213 0.0045049289 -13.481026 0 1592800 -13.481026 -13.481026 -0.0027392723 0.0050701834 -0.0046928498 -0.0085951506 -13.481026 0 1592900 -13.481026 -13.481026 0.0037750042 0.0033537504 0.0047627772 0.0032084852 -13.481026 0 1593000 -13.481026 -13.481026 -0.00036559175 -0.00066777189 -7.1915303e-05 -0.00035708808 -13.481026 0 1593065 -13.481026 -13.481026 7.2188445e-05 0.00017897759 -2.3298984e-05 6.0886725e-05 -13.481026 0 Loop time of 5.47572 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.480274891 -13.481026042 -13.481026042 Force two-norm initial, final = 0.112933 6.18869e-07 Force max component initial, final = 0.110509 5.80249e-07 Final line search alpha, max atom move = 1 5.80249e-07 Iterations, force evaluations = 851 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2826 | 5.2826 | 5.2826 | 0.0 | 96.47 Neigh | 0.034491 | 0.034491 | 0.034491 | 0.0 | 0.63 Comm | 0.040833 | 0.040833 | 0.040833 | 0.0 | 0.75 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.02 Other | | 0.1167 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1593065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593065 -13.486784 -13.486784 -8.9291403 -3.1488921 1.7585941 -25.397123 -13.486784 0 1593100 -13.487168 -13.487168 -4.1929431 -6.2173821 0.10455208 -6.4659994 -13.487168 0 1593200 -13.487201 -13.487201 0.20592922 0.15371222 0.3384173 0.12565812 -13.487201 0 1593300 -13.487201 -13.487201 0.01576203 0.047097688 0.0052881437 -0.0050997409 -13.487201 0 1593400 -13.487201 -13.487201 0.058678715 0.072719127 0.041996523 0.061320495 -13.487201 0 1593500 -13.487202 -13.487202 -0.0057654711 -0.0054402155 -0.0035924443 -0.0082637534 -13.487202 0 1593600 -13.487202 -13.487202 -0.00031640389 0.00061522353 -5.5040405e-05 -0.0015093948 -13.487202 0 1593625 -13.487202 -13.487202 -4.9166607e-05 -7.5171888e-05 1.4424786e-05 -8.675272e-05 -13.487202 0 Loop time of 3.62205 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4867843591 -13.4872016162 -13.4872016162 Force two-norm initial, final = 0.0849189 1.76332e-06 Force max component initial, final = 0.0823465 3.0842e-07 Final line search alpha, max atom move = 0.5 1.5421e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4954 | 3.4954 | 3.4954 | 0.0 | 96.50 Neigh | 0.022171 | 0.022171 | 0.022171 | 0.0 | 0.61 Comm | 0.027008 | 0.027008 | 0.027008 | 0.0 | 0.75 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.02 Other | | 0.07675 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 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 : 1593625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593625 -13.490113 -13.490113 -4.6692181 -4.6086244 3.1839643 -12.582994 -13.490113 0 1593700 -13.490208 -13.490208 0.014367909 -0.42344443 0.40904228 0.057505871 -13.490208 0 1593800 -13.490211 -13.490211 -0.12795566 -0.43615699 -0.14738352 0.19967352 -13.490211 0 1593900 -13.490211 -13.490211 -0.053884056 -0.15770106 -0.056254297 0.052303193 -13.490211 0 1594000 -13.490212 -13.490212 -0.075957246 -0.07143522 -0.072999685 -0.083436832 -13.490212 0 1594100 -13.490212 -13.490212 -0.027584879 -0.034582668 -0.0071132627 -0.041058707 -13.490212 0 1594200 -13.490212 -13.490212 0.0021772272 0.0062942983 0.0045466594 -0.0043092762 -13.490212 0 1594300 -13.490212 -13.490212 0.00021074738 5.2648513e-05 0.00034265396 0.00023693966 -13.490212 0 1594354 -13.490212 -13.490212 -1.5643616e-05 -2.1105402e-05 -2.3888206e-05 -1.9372398e-06 -13.490212 0 Loop time of 4.7556 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4901128837 -13.4902117725 -13.4902117725 Force two-norm initial, final = 0.0454522 1.29934e-07 Force max component initial, final = 0.0407855 7.74113e-08 Final line search alpha, max atom move = 0.5 3.87056e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6083 | 4.6083 | 4.6083 | 0.0 | 96.90 Neigh | 0.0091772 | 0.0091772 | 0.0091772 | 0.0 | 0.19 Comm | 0.034646 | 0.034646 | 0.034646 | 0.0 | 0.73 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.02 Other | | 0.1024 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 1594354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594354 -13.489663 -13.489663 0.7054551 -5.5631085 5.0746321 2.6048417 -13.489663 0 1594400 -13.489669 -13.489669 -0.088573342 -0.063556291 0.01825568 -0.22041941 -13.489669 0 1594500 -13.48967 -13.48967 -0.017536576 -0.045269662 -0.037442725 0.03010266 -13.48967 0 1594600 -13.48967 -13.48967 -0.0047188657 -0.0045743593 0.0086182058 -0.018200443 -13.48967 0 1594700 -13.48967 -13.48967 -0.0017739017 -0.0010644142 -0.0040761628 -0.00018112819 -13.48967 0 1594800 -13.48967 -13.48967 -0.00039339658 -0.00043808985 8.9039727e-06 -0.00075100386 -13.48967 0 1594861 -13.48967 -13.48967 -2.2411712e-06 -3.5594783e-06 2.4410232e-06 -5.6050586e-06 -13.48967 0 Loop time of 3.37207 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4896633106 -13.4896695831 -13.4896695831 Force two-norm initial, final = 0.0258823 2.99178e-08 Force max component initial, final = 0.018029 1.81647e-08 Final line search alpha, max atom move = 0.5 9.08233e-09 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2751 | 3.2751 | 3.2751 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023864 | 0.023864 | 0.023864 | 0.0 | 0.71 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.02 Other | | 0.07243 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594861 -13.48599 -13.48599 5.4634668 -6.2813106 6.3114806 16.36023 -13.48599 0 1594900 -13.486134 -13.486134 -0.46171215 -0.01665794 -1.2489109 -0.11956765 -13.486134 0 1595000 -13.486141 -13.486141 -0.19660603 -0.40681004 -0.60911681 0.42610876 -13.486141 0 1595100 -13.486143 -13.486143 0.060077107 0.029382221 0.096634558 0.054214543 -13.486143 0 1595200 -13.486143 -13.486143 -0.032100329 -0.015532642 -0.036656953 -0.044111391 -13.486143 0 1595300 -13.486143 -13.486143 0.00019831258 0.00037491324 -0.0011667545 0.001386779 -13.486143 0 1595386 -13.486143 -13.486143 8.4504613e-05 0.0007122095 -0.0020894429 0.0016307472 -13.486143 0 Loop time of 3.34185 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 = -13.4859896711 -13.4861427145 -13.4861427145 Force two-norm initial, final = 0.0613704 9.00312e-06 Force max component initial, final = 0.0530217 6.77196e-06 Final line search alpha, max atom move = 1 6.77196e-06 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.228 | 3.228 | 3.228 | 0.0 | 96.59 Neigh | 0.016116 | 0.016116 | 0.016116 | 0.0 | 0.48 Comm | 0.025089 | 0.025089 | 0.025089 | 0.0 | 0.75 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.02 Other | | 0.0719 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1595386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595386 -13.480388 -13.480388 8.6773771 -6.1613359 6.7484157 25.445051 -13.480388 0 1595400 -13.480673 -13.480673 0.69804287 1.225936 0.43935052 0.42884209 -13.480673 0 1595500 -13.480739 -13.480739 -0.089346505 -0.045540429 -0.14404874 -0.07845034 -13.480739 0 1595600 -13.480743 -13.480743 0.0064121587 0.0061788902 0.0060566181 0.0070009679 -13.480743 0 1595700 -13.480743 -13.480743 0.00038263125 5.3380963e-05 0.0006784537 0.0004160591 -13.480743 0 1595800 -13.480743 -13.480743 1.0286327e-05 4.1194851e-05 -1.4935091e-05 4.5992196e-06 -13.480743 0 1595850 -13.480743 -13.480743 -3.5499742e-05 -1.7684479e-05 -4.4059618e-05 -4.4755127e-05 -13.480743 0 Loop time of 2.95202 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4803875718 -13.4807428121 -13.4807428121 Force two-norm initial, final = 0.0893171 2.324e-07 Force max component initial, final = 0.0824789 1.45062e-07 Final line search alpha, max atom move = 1 1.45062e-07 Iterations, force evaluations = 464 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8365 | 2.8365 | 2.8365 | 0.0 | 96.09 Neigh | 0.028491 | 0.028491 | 0.028491 | 0.0 | 0.97 Comm | 0.023118 | 0.023118 | 0.023118 | 0.0 | 0.78 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.02 Other | | 0.06327 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 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 : 1595850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595850 -13.48557 -13.48557 -7.5022498 -1.445925 0.18843634 -21.249261 -13.48557 0 1595900 -13.485844 -13.485844 -0.20616573 -0.29351951 -0.19568122 -0.12929645 -13.485844 0 1596000 -13.485854 -13.485854 0.057324393 0.089528397 0.057269124 0.025175657 -13.485854 0 1596100 -13.485854 -13.485854 -0.0019089678 -0.00045400029 -0.0091064025 0.0038334994 -13.485854 0 1596200 -13.485854 -13.485854 6.5487073e-05 -0.0003587184 3.1508763e-05 0.00052367086 -13.485854 0 1596300 -13.485854 -13.485854 0.001575082 0.0024145186 0.0010379766 0.001272751 -13.485854 0 1596400 -13.485854 -13.485854 -2.849107e-06 1.2703522e-05 1.0354467e-05 -3.160531e-05 -13.485854 0 1596500 -13.485854 -13.485854 -6.728475e-07 -9.2334112e-07 -5.1482717e-07 -5.8037421e-07 -13.485854 0 1596600 -13.485854 -13.485854 -1.0367085e-08 6.2816737e-08 5.959518e-09 -9.9877511e-08 -13.485854 0 1596677 -13.485854 -13.485854 1.2560494e-09 1.0610742e-09 4.9620951e-10 2.2108644e-09 -13.485854 0 Loop time of 5.47503 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4855696366 -13.4858536435 -13.4858536435 Force two-norm initial, final = 0.0705296 8.65952e-12 Force max component initial, final = 0.0688973 7.16874e-12 Final line search alpha, max atom move = 1 7.16874e-12 Iterations, force evaluations = 827 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2916 | 5.2916 | 5.2916 | 0.0 | 96.65 Neigh | 0.023315 | 0.023315 | 0.023315 | 0.0 | 0.43 Comm | 0.040435 | 0.040435 | 0.040435 | 0.0 | 0.74 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.02 Other | | 0.1185 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596677 -13.479745 -13.479745 9.3879728 -6.3393439 7.5033474 26.999915 -13.479745 0 1596700 -13.480103 -13.480103 -2.0971567 -8.6801958 3.5059309 -1.1172052 -13.480103 0 1596800 -13.48014 -13.48014 -0.99540459 -0.87963595 -0.59818356 -1.5083943 -13.48014 0 1596900 -13.480142 -13.480142 -0.10144511 -0.049351282 -0.1602852 -0.094698858 -13.480142 0 1597000 -13.480143 -13.480143 -0.043722214 -0.10820971 0.1237467 -0.14670363 -13.480143 0 1597100 -13.480143 -13.480143 0.0012926301 0.0099520502 -0.0065004888 0.00042632885 -13.480143 0 1597200 -13.480143 -13.480143 -0.0012657658 -0.0039498678 -0.00078298742 0.00093555773 -13.480143 0 1597300 -13.480143 -13.480143 -0.00015213725 -0.00057762882 0.00026046437 -0.00013924729 -13.480143 0 1597388 -13.480143 -13.480143 -9.2903575e-08 3.8121614e-06 -8.2294879e-06 4.1386158e-06 -13.480143 0 Loop time of 4.58647 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.479745221 -13.4801427169 -13.4801427169 Force two-norm initial, final = 0.0949015 6.79528e-08 Force max component initial, final = 0.0875195 2.66809e-08 Final line search alpha, max atom move = 0.5 1.33405e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4289 | 4.4289 | 4.4289 | 0.0 | 96.56 Neigh | 0.023569 | 0.023569 | 0.023569 | 0.0 | 0.51 Comm | 0.034458 | 0.034458 | 0.034458 | 0.0 | 0.75 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.02 Other | | 0.09866 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1597388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597388 -13.473856 -13.473856 9.6338221 -5.8170223 6.7508263 27.967662 -13.473856 0 1597400 -13.474192 -13.474192 -2.9269353 -5.4841454 -0.34046616 -2.9561943 -13.474192 0 1597500 -13.474273 -13.474273 0.26853194 0.52367383 0.053740248 0.22818175 -13.474273 0 1597600 -13.474274 -13.474274 0.030755168 0.064950383 0.0028335181 0.024481604 -13.474274 0 1597700 -13.474274 -13.474274 0.012239281 0.038194364 -0.015317074 0.013840553 -13.474274 0 1597800 -13.474274 -13.474274 0.014569504 -0.0010983238 0.020103113 0.024703722 -13.474274 0 1597900 -13.474274 -13.474274 0.0044843293 0.00093398717 0.0012907786 0.011228222 -13.474274 0 1598000 -13.474274 -13.474274 0.00038298016 0.00074129313 0.00011055651 0.00029709085 -13.474274 0 1598100 -13.474274 -13.474274 0.00017747742 -8.7141525e-05 0.00062240262 -2.8288432e-06 -13.474274 0 1598104 -13.474274 -13.474274 6.8089437e-05 0.00013045931 0.00011761705 -4.380805e-05 -13.474274 0 Loop time of 4.70297 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4738563072 -13.4742744408 -13.4742744408 Force two-norm initial, final = 0.0970203 8.23992e-07 Force max component initial, final = 0.0906836 4.23194e-07 Final line search alpha, max atom move = 0.5 2.11597e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5402 | 4.5402 | 4.5402 | 0.0 | 96.54 Neigh | 0.025342 | 0.025342 | 0.025342 | 0.0 | 0.54 Comm | 0.035795 | 0.035795 | 0.035795 | 0.0 | 0.76 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.02 Other | | 0.1007 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1598104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598104 -13.468502 -13.468502 9.0123728 -4.7880943 5.7865198 26.038693 -13.468502 0 1598200 -13.468854 -13.468854 -0.68535238 -0.20699437 -1.2453055 -0.60375724 -13.468854 0 1598300 -13.46886 -13.46886 -0.070444188 -0.00091869498 -0.37719736 0.16678349 -13.46886 0 1598400 -13.46886 -13.46886 -0.055102131 -0.10703782 -0.10372425 0.045455675 -13.46886 0 1598500 -13.468861 -13.468861 -0.036128232 -0.005112847 -0.081492756 -0.021779093 -13.468861 0 1598600 -13.468861 -13.468861 -0.0015314984 0.0020065491 -0.0026955937 -0.0039054505 -13.468861 0 1598700 -13.468861 -13.468861 -0.020457056 -0.015282376 -0.040467539 -0.0056212536 -13.468861 0 1598800 -13.468861 -13.468861 -0.00049912326 -0.00059889257 -0.0019639226 0.0010654454 -13.468861 0 1598900 -13.468861 -13.468861 -0.00052394206 -0.00026496433 -0.0013922332 8.5371333e-05 -13.468861 0 1599000 -13.468861 -13.468861 0.0001453379 -0.00068453745 0.00015620555 0.0009643456 -13.468861 0 1599100 -13.468861 -13.468861 2.3079261e-05 1.113643e-05 1.4027036e-05 4.4074315e-05 -13.468861 0 1599166 -13.468861 -13.468861 8.7591921e-09 7.4856482e-07 -3.5971884e-07 -3.625684e-07 -13.468861 0 Loop time of 6.7703 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4685017902 -13.4688606525 -13.4688606525 Force two-norm initial, final = 0.0895985 1.06194e-08 Force max component initial, final = 0.0844552 2.42888e-09 Final line search alpha, max atom move = 0.5 1.21444e-09 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5491 | 6.5491 | 6.5491 | 0.0 | 96.73 Neigh | 0.025514 | 0.025514 | 0.025514 | 0.0 | 0.38 Comm | 0.049814 | 0.049814 | 0.049814 | 0.0 | 0.74 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.02 Other | | 0.1445 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1599166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599166 -13.464 -13.464 7.8145216 -3.703652 4.7361889 22.411028 -13.464 0 1599200 -13.464243 -13.464243 4.2951123 1.0286209 6.5720384 5.2846777 -13.464243 0 1599300 -13.464263 -13.464263 -0.15269539 -0.14727816 -0.038432687 -0.27237532 -13.464263 0 1599400 -13.464263 -13.464263 0.062705472 0.040754662 0.018623627 0.12873813 -13.464263 0 1599500 -13.464263 -13.464263 -0.010620326 -0.0022914643 -0.0087113989 -0.020858116 -13.464263 0 1599600 -13.464263 -13.464263 0.00087154129 0.0019047292 -0.00078988061 0.0014997753 -13.464263 0 1599630 -13.464263 -13.464263 -4.0209403e-05 -0.00016139095 7.5375419e-05 -3.461268e-05 -13.464263 0 Loop time of 3.08523 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4640000949 -13.4642629728 -13.4642629728 Force two-norm initial, final = 0.0767074 6.97004e-07 Force max component initial, final = 0.0727107 5.2379e-07 Final line search alpha, max atom move = 0.5 2.61895e-07 Iterations, force evaluations = 464 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.973 | 2.973 | 2.973 | 0.0 | 96.36 Neigh | 0.023015 | 0.023015 | 0.023015 | 0.0 | 0.75 Comm | 0.02308 | 0.02308 | 0.02308 | 0.0 | 0.75 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.02 Other | | 0.06547 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1599630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599630 -13.460505 -13.460505 6.0320438 -2.8939565 3.5614474 17.428641 -13.460505 0 1599700 -13.460664 -13.460664 -0.42492826 -0.20919395 -0.45607113 -0.6095197 -13.460664 0 1599800 -13.460666 -13.460666 -0.00029494702 -0.0030030372 -0.001944796 0.0040629921 -13.460666 0 1599900 -13.460666 -13.460666 3.2880367e-05 -0.00016945277 3.7244624e-05 0.00023084925 -13.460666 0 1599985 -13.460666 -13.460666 -1.0600739e-06 -1.1967232e-06 -6.5574928e-07 -1.3277493e-06 -13.460666 0 Loop time of 2.34123 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4605049842 -13.4606662291 -13.4606662291 Force two-norm initial, final = 0.0595953 2.71733e-07 Force max component initial, final = 0.0565607 4.69567e-08 Final line search alpha, max atom move = 0.5 2.34783e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2556 | 2.2556 | 2.2556 | 0.0 | 96.34 Neigh | 0.017025 | 0.017025 | 0.017025 | 0.0 | 0.73 Comm | 0.017815 | 0.017815 | 0.017815 | 0.0 | 0.76 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.02 Other | | 0.05033 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1599985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599985 -13.458079 -13.458079 4.1009254 -1.9198906 2.2463897 11.976277 -13.458079 0 1600000 -13.458142 -13.458142 -1.169235 -0.64679307 -0.56135609 -2.2995559 -13.458142 0 1600100 -13.458157 -13.458157 0.0045988103 0.037616959 0.020290148 -0.044110676 -13.458157 0 1600200 -13.458158 -13.458158 0.00056567451 0.0053621665 -0.0035478561 -0.00011728683 -13.458158 0 1600300 -13.458158 -13.458158 4.7802448e-05 0.00023996374 0.00021694403 -0.00031350043 -13.458158 0 1600400 -13.458158 -13.458158 4.1573466e-06 -3.0322852e-06 -1.2179581e-06 1.6722283e-05 -13.458158 0 1600500 -13.458158 -13.458158 -4.2974807e-06 -2.6214616e-07 -8.211304e-07 -1.1809165e-05 -13.458158 0 1600600 -13.458158 -13.458158 3.6456001e-08 -1.1307159e-07 -1.2814884e-07 3.5058843e-07 -13.458158 0 1600700 -13.458158 -13.458158 1.3885215e-10 -1.2136497e-09 -1.5215218e-09 3.1517279e-09 -13.458158 0 1600800 -13.458158 -13.458158 8.3843069e-10 1.2322191e-10 1.4682289e-09 9.2384125e-10 -13.458158 0 1600882 -13.458158 -13.458158 -1.229144e-10 -1.2380958e-10 -1.1236851e-10 -1.3256512e-10 -13.458158 0 Loop time of 5.70072 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4580794748 -13.4581575556 -13.4581575556 Force two-norm initial, final = 0.0408114 8.1809e-13 Force max component initial, final = 0.0388745 4.30296e-13 Final line search alpha, max atom move = 1 4.30296e-13 Iterations, force evaluations = 897 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5255 | 5.5255 | 5.5255 | 0.0 | 96.93 Neigh | 0.009706 | 0.009706 | 0.009706 | 0.0 | 0.17 Comm | 0.041937 | 0.041937 | 0.041937 | 0.0 | 0.74 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.02 Other | | 0.1225 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600882 -13.456754 -13.456754 2.0860544 -1.3371781 1.210388 6.3849533 -13.456754 0 1600900 -13.456774 -13.456774 0.21702452 0.86469297 0.19484597 -0.40846537 -13.456774 0 1601000 -13.456778 -13.456778 -0.023765216 -0.02472226 -0.030790779 -0.015782609 -13.456778 0 1601100 -13.456778 -13.456778 -0.019442694 -0.0092092535 -0.029674522 -0.019444307 -13.456778 0 1601200 -13.456778 -13.456778 -0.011604994 -0.018666672 8.9033825e-05 -0.016237345 -13.456778 0 1601300 -13.456778 -13.456778 -0.00039072871 4.663903e-05 -0.00089215528 -0.00032666988 -13.456778 0 1601386 -13.456778 -13.456778 -0.0010674173 -0.0013804989 -0.0011581171 -0.00066363597 -13.456778 0 Loop time of 3.27797 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4567544255 -13.4567778935 -13.4567778935 Force two-norm initial, final = 0.0219617 6.24636e-06 Force max component initial, final = 0.0207283 4.48212e-06 Final line search alpha, max atom move = 1 4.48212e-06 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1771 | 3.1771 | 3.1771 | 0.0 | 96.92 Neigh | 0.0061202 | 0.0061202 | 0.0061202 | 0.0 | 0.19 Comm | 0.023829 | 0.023829 | 0.023829 | 0.0 | 0.73 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.00 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.02 Other | | 0.07026 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 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 : 1601386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601386 -13.456543 -13.456543 0.35714639 -0.18399053 0.30888647 0.94654324 -13.456543 0 1601400 -13.456544 -13.456544 0.010661627 0.023202011 -0.013462922 0.022245791 -13.456544 0 1601500 -13.456544 -13.456544 0.018611843 0.01224448 0.018549386 0.025041664 -13.456544 0 1601600 -13.456544 -13.456544 0.002612813 0.0019220949 0.0030301103 0.0028862338 -13.456544 0 1601700 -13.456544 -13.456544 0.00083919322 0.00059457688 0.00024264961 0.0016803532 -13.456544 0 1601800 -13.456544 -13.456544 0.00091673532 0.0019711122 -0.0012669035 0.0020459973 -13.456544 0 1601900 -13.456544 -13.456544 -4.0435462e-05 -0.00024276904 0.0001513589 -2.9896242e-05 -13.456544 0 1602000 -13.456544 -13.456544 -1.9792224e-07 -1.4609819e-07 -1.6067495e-07 -2.8699358e-07 -13.456544 0 1602100 -13.456544 -13.456544 1.5242441e-09 4.5627075e-08 -3.7794027e-08 -3.2603155e-09 -13.456544 0 1602115 -13.456544 -13.456544 7.2172226e-11 -2.372588e-10 9.7752577e-11 3.560229e-10 -13.456544 0 Loop time of 4.77534 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.456542997 -13.4565436946 -13.4565436946 Force two-norm initial, final = 0.00337316 2.36983e-11 Force max component initial, final = 0.00307313 5.88438e-12 Final line search alpha, max atom move = 0.5 2.94219e-12 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6371 | 4.6371 | 4.6371 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034316 | 0.034316 | 0.034316 | 0.0 | 0.72 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.02 Other | | 0.103 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602115 -13.457448 -13.457448 -1.1545539 0.90961883 -0.62079756 -3.752483 -13.457448 0 1602200 -13.457457 -13.457457 0.03125022 0.1059136 0.0023893473 -0.014552289 -13.457457 0 1602300 -13.457457 -13.457457 0.026934385 0.032368715 0.054010492 -0.0055760521 -13.457457 0 1602400 -13.457457 -13.457457 0.0069292228 0.0096008531 0.0084164383 0.0027703769 -13.457457 0 1602500 -13.457457 -13.457457 -0.001437136 -0.001984693 -0.0027661319 0.00043941696 -13.457457 0 1602600 -13.457457 -13.457457 0.0025000593 0.002915727 0.00206322 0.0025212309 -13.457457 0 1602700 -13.457457 -13.457457 -0.0020908782 -0.0022042362 -0.00031625243 -0.003752146 -13.457457 0 1602800 -13.457457 -13.457457 0.00019495038 0.00014096146 -0.00062886646 0.0010727561 -13.457457 0 1602900 -13.457457 -13.457457 -0.00082086485 -0.00039751003 -0.0012374448 -0.00082763968 -13.457457 0 1603000 -13.457457 -13.457457 8.6677603e-07 -7.9454015e-06 1.2073598e-05 -1.5278684e-06 -13.457457 0 1603100 -13.457457 -13.457457 2.8568544e-08 6.1430219e-08 -6.3402744e-09 3.0615688e-08 -13.457457 0 1603170 -13.457457 -13.457457 -1.4885838e-10 1.998141e-11 -5.6206893e-12 -4.6093585e-10 -13.457457 0 Loop time of 6.92121 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4574480333 -13.4574572017 -13.4574572017 Force two-norm initial, final = 0.0129766 3.25021e-12 Force max component initial, final = 0.0121833 1.49654e-12 Final line search alpha, max atom move = 0.5 7.48272e-13 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7191 | 6.7191 | 6.7191 | 0.0 | 97.08 Neigh | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.03 Comm | 0.049751 | 0.049751 | 0.049751 | 0.0 | 0.72 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.02 Other | | 0.1492 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 1603170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603170 -13.459462 -13.459462 -3.265462 1.507451 -1.8229042 -9.4809327 -13.459462 0 1603200 -13.459508 -13.459508 0.059567203 0.091743821 0.064752817 0.02220497 -13.459508 0 1603300 -13.459512 -13.459512 0.21048413 0.20365064 0.19765677 0.23014496 -13.459512 0 1603400 -13.459512 -13.459512 -0.0012855628 0.0038171308 0.0022705642 -0.0099443834 -13.459512 0 1603500 -13.459512 -13.459512 -0.020410646 -0.026735743 -0.02559169 -0.0089045056 -13.459512 0 1603600 -13.459512 -13.459512 0.00075784634 0.0013007999 0.00088195246 9.078669e-05 -13.459512 0 1603700 -13.459512 -13.459512 0.0014090532 0.0015429751 0.0011555558 0.0015286287 -13.459512 0 1603800 -13.459512 -13.459512 1.1391321e-05 -3.4145498e-06 -4.1251201e-06 4.1713632e-05 -13.459512 0 1603807 -13.459512 -13.459512 1.2014911e-05 4.1810456e-06 1.0278415e-05 2.1585271e-05 -13.459512 0 Loop time of 4.14509 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 = -13.459461727 -13.4595119415 -13.4595119415 Force two-norm initial, final = 0.032297 7.94333e-08 Force max component initial, final = 0.0307807 7.0079e-08 Final line search alpha, max atom move = 1 7.0079e-08 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0142 | 4.0142 | 4.0142 | 0.0 | 96.84 Neigh | 0.0093372 | 0.0093372 | 0.0093372 | 0.0 | 0.23 Comm | 0.030546 | 0.030546 | 0.030546 | 0.0 | 0.74 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.02 Other | | 0.09015 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 1603807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603807 -13.462557 -13.462557 -4.8509017 2.3582056 -2.7539871 -14.156924 -13.462557 0 1603900 -13.462671 -13.462671 -0.06142422 0.042389765 0.16155874 -0.38822117 -13.462671 0 1604000 -13.462673 -13.462673 -0.014472463 -0.13371754 -0.051106183 0.14140633 -13.462673 0 1604100 -13.462673 -13.462673 0.010467312 0.029956333 0.0076178398 -0.0061722374 -13.462673 0 1604200 -13.462674 -13.462674 -0.024569376 -0.0054335428 -0.041375071 -0.026899516 -13.462674 0 1604300 -13.462674 -13.462674 0.0021552404 0.0013730375 0.0034423962 0.0016502876 -13.462674 0 1604400 -13.462674 -13.462674 -3.5154117e-05 -0.00016729782 5.4325236e-05 7.5102334e-06 -13.462674 0 1604477 -13.462674 -13.462674 0.0003712979 0.00041814889 0.00025440052 0.00044134429 -13.462674 0 Loop time of 4.33356 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4625569546 -13.4626737034 -13.4626737034 Force two-norm initial, final = 0.0483253 2.14713e-06 Force max component initial, final = 0.045956 1.43271e-06 Final line search alpha, max atom move = 1 1.43271e-06 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1962 | 4.1962 | 4.1962 | 0.0 | 96.83 Neigh | 0.012652 | 0.012652 | 0.012652 | 0.0 | 0.29 Comm | 0.031641 | 0.031641 | 0.031641 | 0.0 | 0.73 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.02 Other | | 0.09224 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1604477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604477 -13.466679 -13.466679 -6.4182922 3.0387433 -3.7613129 -18.532307 -13.466679 0 1604500 -13.466859 -13.466859 -0.1129715 0.15189775 -0.48115681 -0.0096554445 -13.466859 0 1604600 -13.46688 -13.46688 -0.55684437 -0.77427792 -0.92736051 0.031105319 -13.46688 0 1604700 -13.466882 -13.466882 -0.042224492 -0.045338346 0.15379078 -0.23512591 -13.466882 0 1604800 -13.466882 -13.466882 -0.018138891 -0.17711089 -0.15930007 0.28199428 -13.466882 0 1604900 -13.466883 -13.466883 0.00045814654 -0.0025865411 0.0024548419 0.0015061387 -13.466883 0 1605000 -13.466883 -13.466883 0.011436059 0.010836475 0.0073053115 0.016166392 -13.466883 0 1605080 -13.466883 -13.466883 1.3240329e-05 3.8838362e-06 0.00015495593 -0.00011911878 -13.466883 0 Loop time of 3.95876 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4666785982 -13.466882583 -13.466882583 Force two-norm initial, final = 0.0633292 6.40156e-07 Force max component initial, final = 0.0601483 5.02818e-07 Final line search alpha, max atom move = 1 5.02818e-07 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8219 | 3.8219 | 3.8219 | 0.0 | 96.54 Neigh | 0.023391 | 0.023391 | 0.023391 | 0.0 | 0.59 Comm | 0.029235 | 0.029235 | 0.029235 | 0.0 | 0.74 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.02 Other | | 0.08345 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605080 -13.471701 -13.471701 -7.5841661 3.9437758 -4.6594603 -22.036814 -13.471701 0 1605100 -13.471956 -13.471956 0.13545514 -3.1854937 0.70729225 2.8845669 -13.471956 0 1605200 -13.471996 -13.471996 -0.10235514 -0.070994047 -0.24708714 0.011015766 -13.471996 0 1605300 -13.471996 -13.471996 0.060654263 0.024834519 0.078231776 0.078896494 -13.471996 0 1605400 -13.471996 -13.471996 -0.068365028 -0.061940549 -0.068616811 -0.074537725 -13.471996 0 1605500 -13.471996 -13.471996 -0.0060419444 -0.022517402 -0.0054577146 0.0098492835 -13.471996 0 1605600 -13.471996 -13.471996 0.020172391 0.020510771 0.00028633744 0.039720064 -13.471996 0 1605700 -13.471996 -13.471996 0.0050545769 0.0061754585 0.014689855 -0.0057015833 -13.471996 0 1605800 -13.471996 -13.471996 0.000206206 -0.0011820142 -0.00014562108 0.0019462533 -13.471996 0 1605900 -13.471996 -13.471996 0.0004265298 -0.00087258621 -0.00088460255 0.0030367782 -13.471996 0 1606000 -13.471996 -13.471996 8.3826806e-06 3.3940752e-06 -1.0993202e-05 3.2747169e-05 -13.471996 0 1606074 -13.471996 -13.471996 6.6785376e-07 1.4952633e-06 1.8574011e-06 -1.3491032e-06 -13.471996 0 Loop time of 6.46702 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4717008695 -13.4719963951 -13.4719963951 Force two-norm initial, final = 0.0756049 1.08418e-08 Force max component initial, final = 0.0715053 6.02549e-09 Final line search alpha, max atom move = 1 6.02549e-09 Iterations, force evaluations = 994 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2516 | 6.2516 | 6.2516 | 0.0 | 96.67 Neigh | 0.026877 | 0.026877 | 0.026877 | 0.0 | 0.42 Comm | 0.048147 | 0.048147 | 0.048147 | 0.0 | 0.74 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.02 Other | | 0.1391 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 30 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 : 1606074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606074 -13.477377 -13.477377 -8.3886322 4.6762145 -5.5215732 -24.320538 -13.477377 0 1606100 -13.477705 -13.477705 1.7648115 4.2793646 -2.4205119 3.4355819 -13.477705 0 1606200 -13.477737 -13.477737 -0.22266376 -1.573554 0.70138672 0.20417601 -13.477737 0 1606300 -13.477743 -13.477743 -0.23628412 -0.71473256 0.018192443 -0.012312245 -13.477743 0 1606400 -13.477744 -13.477744 0.11576533 -0.0036627615 0.16543262 0.18552613 -13.477744 0 1606500 -13.477745 -13.477745 -0.0070874926 -0.012778345 -0.036288555 0.027804423 -13.477745 0 1606600 -13.477745 -13.477745 -0.00058633849 3.2833496e-05 -0.00033509105 -0.0014567579 -13.477745 0 1606700 -13.477745 -13.477745 7.6291113e-05 0.00043631257 0.0002909473 -0.00049838653 -13.477745 0 1606780 -13.477745 -13.477745 -5.7025885e-08 2.3389255e-06 -1.653048e-06 -8.5695518e-07 -13.477745 0 Loop time of 4.47631 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.477376943 -13.477744586 -13.477744586 Force two-norm initial, final = 0.0838809 1.46317e-07 Force max component initial, final = 0.0788932 3.20475e-08 Final line search alpha, max atom move = 0.5 1.60237e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3259 | 4.3259 | 4.3259 | 0.0 | 96.64 Neigh | 0.020179 | 0.020179 | 0.020179 | 0.0 | 0.45 Comm | 0.033434 | 0.033434 | 0.033434 | 0.0 | 0.75 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.02 Other | | 0.09583 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606780 -13.483255 -13.483255 -8.5956658 5.3098225 -6.3609345 -24.735885 -13.483255 0 1606800 -13.483584 -13.483584 0.56362724 -0.038178193 0.41071242 1.3183475 -13.483584 0 1606900 -13.48364 -13.48364 0.1244949 0.071586412 0.065575656 0.23632264 -13.48364 0 1607000 -13.48364 -13.48364 -0.036872516 0.081165335 -0.0096736121 -0.18210927 -13.48364 0 1607100 -13.483641 -13.483641 -0.065906728 -0.14510134 0.0050192291 -0.057638077 -13.483641 0 1607200 -13.483641 -13.483641 -0.012304023 -0.0059029606 0.0053340008 -0.03634311 -13.483641 0 1607300 -13.483642 -13.483642 0.00070997143 0.0011167783 0.00080310351 0.00021003245 -13.483642 0 1607400 -13.483642 -13.483642 4.0443037e-05 -0.00011486713 5.0640226e-05 0.00018555601 -13.483642 0 1607486 -13.483642 -13.483642 -8.439782e-08 8.7468374e-07 -1.6837747e-06 5.5589751e-07 -13.483642 0 Loop time of 4.62749 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4832550552 -13.4836415058 -13.4836415058 Force two-norm initial, final = 0.0861887 1.68385e-07 Force max component initial, final = 0.0802158 2.77822e-08 Final line search alpha, max atom move = 0.5 1.38911e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4615 | 4.4615 | 4.4615 | 0.0 | 96.41 Neigh | 0.031665 | 0.031665 | 0.031665 | 0.0 | 0.68 Comm | 0.035 | 0.035 | 0.035 | 0.0 | 0.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.02 Other | | 0.09845 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 1607486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607486 -13.488577 -13.488577 -7.6083576 6.0607267 -6.9498451 -21.935954 -13.488577 0 1607500 -13.488827 -13.488827 0.37090623 0.1599684 0.16839266 0.78435764 -13.488827 0 1607600 -13.488879 -13.488879 0.46090303 0.11822329 0.40492575 0.85956003 -13.488879 0 1607700 -13.48888 -13.48888 0.12127275 0.2718133 0.13275435 -0.040749395 -13.48888 0 1607800 -13.488881 -13.488881 0.17223941 -0.029686637 0.29613471 0.25027014 -13.488881 0 1607900 -13.488882 -13.488882 0.0012947213 0.0035390327 -0.0012485704 0.0015937016 -13.488882 0 1608000 -13.488882 -13.488882 0.0017392671 -0.00075183911 0.00053876518 0.0054308751 -13.488882 0 1608100 -13.488882 -13.488882 -1.273315e-05 -1.1834891e-05 2.5338981e-05 -5.170354e-05 -13.488882 0 1608200 -13.488882 -13.488882 -2.7488326e-05 -5.9955967e-05 -1.5924884e-05 -6.5841256e-06 -13.488882 0 1608300 -13.488882 -13.488882 -4.8509494e-06 -2.1986483e-05 3.2624949e-05 -2.5191314e-05 -13.488882 0 1608400 -13.488882 -13.488882 -1.7101873e-06 -3.4003104e-06 1.6721531e-06 -3.4024047e-06 -13.488882 0 1608500 -13.488882 -13.488882 -2.1769795e-06 -2.0481696e-06 -2.380555e-06 -2.1022141e-06 -13.488882 0 1608543 -13.488882 -13.488882 -8.1126758e-10 -1.266777e-08 1.9221318e-08 -8.9873509e-09 -13.488882 0 Loop time of 6.96987 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4885768433 -13.4888824831 -13.4888824831 Force two-norm initial, final = 0.0785383 1.35946e-09 Force max component initial, final = 0.0711137 3.37877e-10 Final line search alpha, max atom move = 0.5 1.68938e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7518 | 6.7518 | 6.7518 | 0.0 | 96.87 Neigh | 0.016027 | 0.016027 | 0.016027 | 0.0 | 0.23 Comm | 0.050701 | 0.050701 | 0.050701 | 0.0 | 0.73 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.02 Other | | 0.1498 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 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 : 1608543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608543 -13.492218 -13.492218 -5.1609009 6.402558 -6.8407559 -15.044505 -13.492218 0 1608600 -13.492357 -13.492357 0.020945679 0.2099853 -0.10790602 -0.039242243 -13.492357 0 1608700 -13.492359 -13.492359 -0.042373292 -0.03073814 -0.072709297 -0.023672439 -13.492359 0 1608800 -13.492359 -13.492359 -0.011593158 -0.0027347546 -0.016822841 -0.015221879 -13.492359 0 1608900 -13.492359 -13.492359 -0.020243571 0.00018955934 -0.016155298 -0.044764973 -13.492359 0 1609000 -13.492359 -13.492359 0.0043408358 0.0054311729 0.0039031067 0.0036882279 -13.492359 0 1609100 -13.492359 -13.492359 -0.00039072237 -0.0014335318 -0.00031071039 0.0005720751 -13.492359 0 1609200 -13.492359 -13.492359 -2.7504758e-05 4.4419107e-05 -3.4334935e-05 -9.2598447e-05 -13.492359 0 1609249 -13.492359 -13.492359 -2.8606545e-10 4.510921e-09 -9.3664899e-09 3.9973725e-09 -13.492359 0 Loop time of 4.57645 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4922175631 -13.4923592944 -13.4923592944 Force two-norm initial, final = 0.0583136 1.7558e-09 Force max component initial, final = 0.0487595 4.70697e-10 Final line search alpha, max atom move = 0.5 2.35348e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4302 | 4.4302 | 4.4302 | 0.0 | 96.80 Neigh | 0.010667 | 0.010667 | 0.010667 | 0.0 | 0.23 Comm | 0.03451 | 0.03451 | 0.03451 | 0.0 | 0.75 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.02 Other | | 0.1001 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1609249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609249 -13.492921 -13.492921 -0.74301579 6.6813958 -6.1859584 -2.7244848 -13.492921 0 1609300 -13.492929 -13.492929 0.037705163 -0.18993719 0.10022342 0.20282926 -13.492929 0 1609400 -13.492929 -13.492929 -0.0048177664 -0.053227501 0.022836068 0.015938134 -13.492929 0 1609500 -13.492929 -13.492929 -0.0025232291 -0.0070753771 0.0045548908 -0.005049201 -13.492929 0 1609600 -13.492929 -13.492929 -0.0018126886 -0.0017130381 -0.0033160834 -0.00040894424 -13.492929 0 1609700 -13.492929 -13.492929 -0.00012629361 -4.0599831e-05 -0.00012030187 -0.00021797914 -13.492929 0 1609800 -13.492929 -13.492929 -2.3373837e-06 1.0463932e-05 -1.7500146e-05 2.4063576e-08 -13.492929 0 1609900 -13.492929 -13.492929 6.0573217e-10 3.8511821e-09 -2.8683034e-10 -1.7471553e-09 -13.492929 0 1609910 -13.492929 -13.492929 1.5782953e-10 -2.1036437e-09 3.1010253e-09 -5.2389302e-10 -13.492929 0 Loop time of 4.25493 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 = -13.4929214647 -13.4929293692 -13.4929293692 Force two-norm initial, final = 0.0308549 1.31867e-11 Force max component initial, final = 0.0216508 1.005e-11 Final line search alpha, max atom move = 1 1.005e-11 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1273 | 4.1273 | 4.1273 | 0.0 | 97.00 Neigh | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 0.05 Comm | 0.031373 | 0.031373 | 0.031373 | 0.0 | 0.74 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.02 Other | | 0.09335 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 1609910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609910 -13.489834 -13.489834 4.8773535 6.3701074 -4.8648266 13.12678 -13.489834 0 1610000 -13.489934 -13.489934 -0.064505032 -0.24483485 0.1240773 -0.072757548 -13.489934 0 1610100 -13.489934 -13.489934 0.014065163 0.028229808 0.0084194423 0.0055462393 -13.489934 0 1610200 -13.489934 -13.489934 0.0039117876 -0.0073199629 0.019395389 -0.00034006384 -13.489934 0 1610300 -13.489934 -13.489934 -0.00030775141 -0.00018433 -0.00015652338 -0.00058240086 -13.489934 0 1610366 -13.489934 -13.489934 -0.00011470166 -0.00012388043 -0.0001272667 -9.2957865e-05 -13.489934 0 Loop time of 2.98035 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4898343056 -13.4899342678 -13.4899342678 Force two-norm initial, final = 0.0506286 1.34025e-06 Force max component initial, final = 0.0425357 4.12501e-07 Final line search alpha, max atom move = 0.5 2.06251e-07 Iterations, force evaluations = 456 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8795 | 2.8795 | 2.8795 | 0.0 | 96.62 Neigh | 0.013186 | 0.013186 | 0.013186 | 0.0 | 0.44 Comm | 0.022554 | 0.022554 | 0.022554 | 0.0 | 0.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.02 Other | | 0.06452 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1610366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610366 -13.483192 -13.483192 10.451048 5.1730777 -3.1732289 29.353294 -13.483192 0 1610400 -13.483628 -13.483628 0.15824847 0.20297764 0.10162301 0.17014476 -13.483628 0 1610500 -13.483656 -13.483656 -0.12966972 0.19905051 -0.37570916 -0.21235052 -13.483656 0 1610600 -13.483656 -13.483656 0.045806672 -0.062926218 0.1475693 0.052776937 -13.483656 0 1610700 -13.483656 -13.483656 0.012740906 0.01786238 0.038512574 -0.018152236 -13.483656 0 1610800 -13.483656 -13.483656 -0.0010558296 -0.0032272321 -0.0015794173 0.0016391607 -13.483656 0 1610900 -13.483656 -13.483656 -0.00027329879 -0.0020326748 0.0017613473 -0.00054856893 -13.483656 0 1610906 -13.483656 -13.483656 -0.00056312595 0.00034605255 -0.0013481805 -0.00068724985 -13.483656 0 Loop time of 3.44961 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 = -13.4831923122 -13.4836564938 -13.4836564938 Force two-norm initial, final = 0.099144 5.1184e-06 Force max component initial, final = 0.0951301 4.37092e-06 Final line search alpha, max atom move = 1 4.37092e-06 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3236 | 3.3236 | 3.3236 | 0.0 | 96.35 Neigh | 0.024493 | 0.024493 | 0.024493 | 0.0 | 0.71 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 0.77 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.02 Other | | 0.07424 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 27 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 : 1610906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610906 -13.47424 -13.47424 14.37284 3.3127601 -1.6238196 41.42958 -13.47424 0 1611000 -13.475125 -13.475125 0.062328183 0.38130932 -0.23477474 0.040449969 -13.475125 0 1611100 -13.475129 -13.475129 -0.06487976 0.010011147 0.020539524 -0.22518995 -13.475129 0 1611200 -13.47513 -13.47513 -0.097824755 -0.046259029 -0.34008712 0.092871885 -13.47513 0 1611300 -13.475131 -13.475131 0.052540019 0.046641227 0.068816024 0.042162806 -13.475131 0 1611400 -13.475131 -13.475131 0.0068388947 -0.0036948378 0.0081287377 0.016082784 -13.475131 0 1611500 -13.475131 -13.475131 0.00039914058 -8.0501013e-05 0.0018622471 -0.00058432437 -13.475131 0 1611600 -13.475131 -13.475131 0.0001465628 -0.00021219378 2.4601441e-06 0.00064942203 -13.475131 0 1611700 -13.475131 -13.475131 -1.3233177e-05 -1.7268435e-05 -3.3573327e-05 1.1142229e-05 -13.475131 0 1611800 -13.475131 -13.475131 -2.3136004e-07 -3.276262e-07 -2.7205289e-07 -9.4401039e-08 -13.475131 0 1611900 -13.475131 -13.475131 -2.8237092e-09 3.4818121e-10 1.5485082e-09 -1.0367817e-08 -13.475131 0 1611943 -13.475131 -13.475131 1.5862272e-10 3.4827475e-11 8.3448954e-11 3.5759172e-10 -13.475131 0 Loop time of 6.70173 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4742402495 -13.4751307933 -13.4751307933 Force two-norm initial, final = 0.137723 2.17784e-12 Force max component initial, final = 0.134311 1.15917e-12 Final line search alpha, max atom move = 1 1.15917e-12 Iterations, force evaluations = 1037 2073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4854 | 6.4854 | 6.4854 | 0.0 | 96.77 Neigh | 0.018581 | 0.018581 | 0.018581 | 0.0 | 0.28 Comm | 0.050178 | 0.050178 | 0.050178 | 0.0 | 0.75 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.02 Other | | 0.1463 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 1611943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611943 -13.464434 -13.464434 16.624778 1.7169862 -0.35526644 48.512613 -13.464434 0 1612000 -13.465551 -13.465551 -0.12170461 -0.055917955 -0.35582952 0.046633636 -13.465551 0 1612100 -13.465599 -13.465599 -0.2216012 -0.077096126 -0.25584085 -0.33186662 -13.465599 0 1612200 -13.4656 -13.4656 0.026747318 -0.021687811 0.03253696 0.069392806 -13.4656 0 1612300 -13.4656 -13.4656 0.097383899 0.12355814 0.10446703 0.064126518 -13.4656 0 1612400 -13.4656 -13.4656 0.013739818 0.0089622553 0.017428948 0.014828251 -13.4656 0 1612500 -13.4656 -13.4656 -0.00097617418 -0.0018887445 0.0087224907 -0.0097622687 -13.4656 0 1612600 -13.4656 -13.4656 -0.0012054611 -0.0011786046 -0.0026040874 0.00016630862 -13.4656 0 1612700 -13.4656 -13.4656 0.0017750269 -0.00018856805 0.0018478076 0.0036658413 -13.4656 0 1612724 -13.4656 -13.4656 -0.0014067931 -6.0459782e-05 -0.0032948221 -0.00086509743 -13.4656 0 Loop time of 5.02244 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4644335063 -13.4655998689 -13.4655998689 Force two-norm initial, final = 0.16072 1.11712e-05 Force max component initial, final = 0.157343 1.06915e-05 Final line search alpha, max atom move = 1 1.06915e-05 Iterations, force evaluations = 781 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8439 | 4.8439 | 4.8439 | 0.0 | 96.45 Neigh | 0.028648 | 0.028648 | 0.028648 | 0.0 | 0.57 Comm | 0.038684 | 0.038684 | 0.038684 | 0.0 | 0.77 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.02 Other | | 0.1101 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 1612724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612724 -13.454834 -13.454834 16.549849 -0.39473294 0.13780854 49.906471 -13.454834 0 1612800 -13.45603 -13.45603 -0.19212425 -0.29262386 -0.19031212 -0.093436779 -13.45603 0 1612900 -13.456045 -13.456045 0.08973483 0.36084846 -0.18022549 0.088581521 -13.456045 0 1613000 -13.456045 -13.456045 0.040451016 -0.083297719 0.20082754 0.0038232286 -13.456045 0 1613100 -13.456046 -13.456046 0.0082716894 0.0021929732 0.011250599 0.011371496 -13.456046 0 1613200 -13.456046 -13.456046 -0.0037756795 0.0014207385 -0.0080456527 -0.0047021244 -13.456046 0 1613300 -13.456046 -13.456046 -0.0054555023 -0.010333761 -7.5691813e-05 -0.005957054 -13.456046 0 1613400 -13.456046 -13.456046 -0.0010250235 1.3474796e-05 -0.0031044793 1.5933977e-05 -13.456046 0 1613500 -13.456046 -13.456046 1.1145262e-05 -4.4140305e-05 0.00021219192 -0.00013461583 -13.456046 0 1613600 -13.456046 -13.456046 0.00014215578 0.00014741267 0.00025843853 2.061613e-05 -13.456046 0 1613700 -13.456046 -13.456046 9.245164e-05 0.00012194567 5.6322006e-05 9.9087248e-05 -13.456046 0 1613794 -13.456046 -13.456046 9.0054754e-06 1.7342416e-06 -1.3585852e-06 2.664077e-05 -13.456046 0 Loop time of 6.97274 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4548340602 -13.4560455329 -13.4560455329 Force two-norm initial, final = 0.165257 1.10953e-07 Force max component initial, final = 0.16195 8.64455e-08 Final line search alpha, max atom move = 0.5 4.32227e-08 Iterations, force evaluations = 1070 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7236 | 6.7236 | 6.7236 | 0.0 | 96.43 Neigh | 0.041456 | 0.041456 | 0.041456 | 0.0 | 0.59 Comm | 0.053826 | 0.053826 | 0.053826 | 0.0 | 0.77 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.02 Other | | 0.1525 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 45 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 : 1613794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613794 -13.446005 -13.446005 15.6917 -1.6165606 0.59169729 48.099963 -13.446005 0 1613800 -13.446747 -13.446747 -8.4998322 -13.648331 -13.538437 1.6872713 -13.446747 0 1613900 -13.447101 -13.447101 0.62294307 0.52753031 0.55549607 0.78580283 -13.447101 0 1614000 -13.447104 -13.447104 0.11834843 0.20601198 0.11040109 0.038632227 -13.447104 0 1614100 -13.447104 -13.447104 -0.016922141 -0.089015375 0.059392296 -0.021143346 -13.447104 0 1614200 -13.447105 -13.447105 0.0054750581 0.0072163054 0.031299378 -0.022090509 -13.447105 0 1614300 -13.447105 -13.447105 0.0021659862 -0.0027129491 0.0096068307 -0.00039592316 -13.447105 0 1614400 -13.447105 -13.447105 0.00013558026 0.00021380513 0.00014589351 4.7042139e-05 -13.447105 0 1614500 -13.447105 -13.447105 -2.7694186e-05 -2.864582e-05 -2.8734755e-05 -2.5701982e-05 -13.447105 0 1614502 -13.447105 -13.447105 1.2524343e-05 1.2262057e-05 1.2463164e-05 1.2847807e-05 -13.447105 0 Loop time of 4.53366 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4460049978 -13.4471046024 -13.4471046024 Force two-norm initial, final = 0.159336 1.26263e-07 Force max component initial, final = 0.156174 4.1713e-08 Final line search alpha, max atom move = 0.5 2.08565e-08 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3682 | 4.3682 | 4.3682 | 0.0 | 96.35 Neigh | 0.02973 | 0.02973 | 0.02973 | 0.0 | 0.66 Comm | 0.035228 | 0.035228 | 0.035228 | 0.0 | 0.78 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.02 Other | | 0.09949 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1614502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614502 -13.438198 -13.438198 14.413117 -1.6817275 0.95193392 43.969143 -13.438198 0 1614600 -13.439109 -13.439109 0.12645258 -0.47524484 0.60068572 0.25391686 -13.439109 0 1614700 -13.439112 -13.439112 -0.26063622 -0.40840383 -0.096417413 -0.27708741 -13.439112 0 1614800 -13.439113 -13.439113 0.057077425 -0.022544394 0.17974317 0.014033501 -13.439113 0 1614900 -13.439113 -13.439113 -0.0014799222 -0.0049361925 -0.0055229265 0.0060193524 -13.439113 0 1615000 -13.439113 -13.439113 -0.00047192384 -0.00061294375 -0.00084044332 3.7615555e-05 -13.439113 0 1615100 -13.439113 -13.439113 3.7503324e-06 8.2780877e-07 1.209859e-05 -1.6754019e-06 -13.439113 0 1615200 -13.439113 -13.439113 -4.7946536e-08 -1.3904379e-08 -2.6995911e-07 1.4002388e-07 -13.439113 0 1615212 -13.439113 -13.439113 8.4584756e-10 5.0457766e-09 -1.9242931e-11 -2.488991e-09 -13.439113 0 Loop time of 4.572 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4381983675 -13.4391129116 -13.4391129116 Force two-norm initial, final = 0.145692 7.62743e-10 Force max component initial, final = 0.142838 1.45723e-10 Final line search alpha, max atom move = 0.5 7.28614e-11 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4123 | 4.4123 | 4.4123 | 0.0 | 96.51 Neigh | 0.023099 | 0.023099 | 0.023099 | 0.0 | 0.51 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 0.77 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.02 Other | | 0.1007 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 1615212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615212 -13.431497 -13.431497 12.302528 -2.328286 0.86597612 38.369894 -13.431497 0 1615300 -13.432186 -13.432186 0.09770023 0.27523377 0.73989714 -0.72203023 -13.432186 0 1615400 -13.432198 -13.432198 0.39221321 0.18761515 0.57758514 0.41143936 -13.432198 0 1615500 -13.432199 -13.432199 0.090748494 0.23475416 0.017894687 0.01959663 -13.432199 0 1615600 -13.432199 -13.432199 -0.1333149 -0.25103426 0.064195599 -0.21310604 -13.432199 0 1615700 -13.432199 -13.432199 -0.033902719 -0.021241913 -0.057406936 -0.023059309 -13.432199 0 1615800 -13.432199 -13.432199 -0.00022809976 -0.0061423961 0.0068627841 -0.0014046873 -13.432199 0 1615900 -13.432199 -13.432199 0.0011107353 0.0014737461 0.0011872259 0.00067123382 -13.432199 0 1616000 -13.432199 -13.432199 0.00017652979 0.00013280589 0.00012869779 0.00026808569 -13.432199 0 1616100 -13.432199 -13.432199 4.6993304e-06 8.397832e-06 8.5724623e-06 -2.872303e-06 -13.432199 0 1616200 -13.432199 -13.432199 4.8375318e-08 1.6946906e-08 -3.7871658e-08 1.660507e-07 -13.432199 0 1616300 -13.432199 -13.432199 1.407184e-09 5.3269242e-09 -1.6247427e-09 5.1937045e-10 -13.432199 0 1616358 -13.432199 -13.432199 -1.7634773e-11 -1.3497609e-11 -8.7658012e-11 4.8251302e-11 -13.432199 0 Loop time of 7.43196 on 1 procs for 1146 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4314967272 -13.4321989184 -13.4321989184 Force two-norm initial, final = 0.127298 7.2373e-13 Force max component initial, final = 0.124712 2.85027e-13 Final line search alpha, max atom move = 1 2.85027e-13 Iterations, force evaluations = 1146 2289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1854 | 7.1854 | 7.1854 | 0.0 | 96.68 Neigh | 0.026377 | 0.026377 | 0.026377 | 0.0 | 0.35 Comm | 0.056158 | 0.056158 | 0.056158 | 0.0 | 0.76 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.02 Other | | 0.1626 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1616358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616358 -13.425886 -13.425886 10.211497 -2.4957633 0.68743261 32.442823 -13.425886 0 1616400 -13.426365 -13.426365 0.1856898 2.6117484 -1.0090303 -1.0456487 -13.426365 0 1616500 -13.42638 -13.42638 -0.2902864 0.087301369 -0.50513089 -0.45302967 -13.42638 0 1616600 -13.426385 -13.426385 0.31806944 0.46793922 -0.13578527 0.62205436 -13.426385 0 1616700 -13.426389 -13.426389 0.20234634 0.28775148 0.19307665 0.1262109 -13.426389 0 1616800 -13.426392 -13.426392 0.017598971 0.049669227 0.019430583 -0.016302896 -13.426392 0 1616900 -13.426393 -13.426393 -0.0013376703 -0.015798863 -0.020581939 0.032367791 -13.426393 0 1617000 -13.426393 -13.426393 -0.028021146 0.0060577624 0.022819547 -0.11294075 -13.426393 0 1617100 -13.426393 -13.426393 0.0094631307 0.006815787 0.010039922 0.011533683 -13.426393 0 1617200 -13.426393 -13.426393 -0.00024880654 0.0017754552 0.002575942 -0.0050978168 -13.426393 0 1617300 -13.426393 -13.426393 -0.00025591931 -0.00022353813 -0.00035523316 -0.00018898665 -13.426393 0 1617400 -13.426393 -13.426393 4.5738286e-07 -8.4503901e-08 2.4686729e-07 1.2097852e-06 -13.426393 0 1617415 -13.426393 -13.426393 1.8282525e-09 -8.0223347e-09 8.5697326e-09 4.9373596e-09 -13.426393 0 Loop time of 6.97673 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4258863542 -13.4263926344 -13.4263926344 Force two-norm initial, final = 0.107755 1.83847e-09 Force max component initial, final = 0.105496 3.59101e-10 Final line search alpha, max atom move = 0.5 1.79551e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7581 | 6.7581 | 6.7581 | 0.0 | 96.87 Neigh | 0.014797 | 0.014797 | 0.014797 | 0.0 | 0.21 Comm | 0.051352 | 0.051352 | 0.051352 | 0.0 | 0.74 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.02 Other | | 0.1511 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1617415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617415 -13.421342 -13.421342 8.3797248 -2.1168349 0.74788847 26.508121 -13.421342 0 1617500 -13.421681 -13.421681 0.019561875 0.1032061 -0.0079143515 -0.036606123 -13.421681 0 1617600 -13.421682 -13.421682 -0.10001291 -0.10269087 -0.13779287 -0.059555004 -13.421682 0 1617700 -13.421682 -13.421682 -0.049190972 -0.034819849 -0.024987164 -0.087765904 -13.421682 0 1617800 -13.421683 -13.421683 -0.022362861 -0.0064590945 -0.040842685 -0.019786804 -13.421683 0 1617900 -13.421683 -13.421683 -0.0012012293 0.0022771804 -0.00652747 0.00064660169 -13.421683 0 1618000 -13.421683 -13.421683 0.00079801787 0.0014902325 -7.3178506e-05 0.00097699966 -13.421683 0 1618100 -13.421683 -13.421683 -5.4338852e-06 -0.00017948703 0.00021815381 -5.4968444e-05 -13.421683 0 1618121 -13.421683 -13.421683 -5.5486045e-08 -3.8708126e-07 -1.9694617e-07 4.175693e-07 -13.421683 0 Loop time of 4.53714 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4213416493 -13.4216827112 -13.4216827112 Force two-norm initial, final = 0.0880781 6.284e-08 Force max component initial, final = 0.0862312 1.56653e-08 Final line search alpha, max atom move = 0.5 7.83267e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3888 | 4.3888 | 4.3888 | 0.0 | 96.73 Neigh | 0.013807 | 0.013807 | 0.013807 | 0.0 | 0.30 Comm | 0.034596 | 0.034596 | 0.034596 | 0.0 | 0.76 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.02 Other | | 0.099 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1618121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618121 -13.417823 -13.417823 6.4007485 -1.7754737 0.45281037 20.524909 -13.417823 0 1618200 -13.418028 -13.418028 -0.085208766 -0.073589173 -0.03822825 -0.14380888 -13.418028 0 1618300 -13.41803 -13.41803 -0.10689286 -0.17130176 -0.17702533 0.027648505 -13.41803 0 1618400 -13.41803 -13.41803 0.027227456 0.017866663 0.0019647556 0.061850948 -13.41803 0 1618500 -13.41803 -13.41803 0.01452604 0.030366311 -0.012226172 0.025437981 -13.41803 0 1618600 -13.41803 -13.41803 -0.00034701908 0.0021530079 -0.0040104415 0.00081637638 -13.41803 0 1618650 -13.41803 -13.41803 -6.1583191e-05 -7.4100628e-05 6.3013988e-05 -0.00017366293 -13.41803 0 Loop time of 3.44309 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4178228497 -13.4180303821 -13.4180303821 Force two-norm initial, final = 0.0682312 7.79648e-07 Force max component initial, final = 0.0667898 5.65115e-07 Final line search alpha, max atom move = 0.5 2.82558e-07 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.327 | 3.327 | 3.327 | 0.0 | 96.63 Neigh | 0.014989 | 0.014989 | 0.014989 | 0.0 | 0.44 Comm | 0.025911 | 0.025911 | 0.025911 | 0.0 | 0.75 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.02 Other | | 0.07455 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1618650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618650 -13.415292 -13.415292 4.4295543 -1.6329842 0.34758749 14.57406 -13.415292 0 1618700 -13.415397 -13.415397 0.015723728 -0.00060737491 -0.085833679 0.13361224 -13.415397 0 1618800 -13.415399 -13.415399 0.047908718 -0.0010233162 0.23367276 -0.088923292 -13.415399 0 1618900 -13.415399 -13.415399 0.080626338 0.15557104 -0.016312205 0.10262018 -13.415399 0 1619000 -13.4154 -13.4154 0.0041820968 0.036098984 -0.026724664 0.0031719696 -13.4154 0 1619100 -13.4154 -13.4154 0.0019583409 0.001801919 0.001876166 0.0021969376 -13.4154 0 1619200 -13.4154 -13.4154 0.00041337098 0.00027808274 0.0002833357 0.00067869449 -13.4154 0 1619300 -13.4154 -13.4154 0.00017670624 3.1620361e-05 1.4785309e-05 0.00048371305 -13.4154 0 1619400 -13.4154 -13.4154 1.2643061e-05 2.1408988e-05 9.3290254e-06 7.1911693e-06 -13.4154 0 1619479 -13.4154 -13.4154 -1.7558066e-05 -3.6923042e-05 -4.2139376e-06 -1.1537217e-05 -13.4154 0 Loop time of 5.34824 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4152915599 -13.4153995849 -13.4153995849 Force two-norm initial, final = 0.0485877 1.47317e-07 Force max component initial, final = 0.0474376 1.20207e-07 Final line search alpha, max atom move = 1 1.20207e-07 Iterations, force evaluations = 829 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1805 | 5.1805 | 5.1805 | 0.0 | 96.86 Neigh | 0.012599 | 0.012599 | 0.012599 | 0.0 | 0.24 Comm | 0.03903 | 0.03903 | 0.03903 | 0.0 | 0.73 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.02 Other | | 0.1151 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1619479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619479 -13.413718 -13.413718 3.0247138 -0.63227813 0.31670535 9.3897143 -13.413718 0 1619500 -13.413757 -13.413757 0.96414602 0.53414783 1.903347 0.45494326 -13.413757 0 1619600 -13.413762 -13.413762 -0.014625059 -0.034261511 -0.037101278 0.027487612 -13.413762 0 1619700 -13.413762 -13.413762 -0.017059938 -0.051820929 0.014754289 -0.014113173 -13.413762 0 1619800 -13.413762 -13.413762 -0.0032293546 5.5425998e-05 -0.0053594708 -0.004384019 -13.413762 0 1619900 -13.413762 -13.413762 0.0011994215 0.00029862287 0.0012362602 0.0020633814 -13.413762 0 1620000 -13.413762 -13.413762 -1.069212e-05 -4.054702e-06 -1.3421678e-05 -1.4599978e-05 -13.413762 0 1620100 -13.413762 -13.413762 1.4732722e-06 9.4626292e-07 1.8271815e-06 1.6463723e-06 -13.413762 0 1620147 -13.413762 -13.413762 7.4969675e-08 4.8526626e-08 -7.4715825e-08 2.5109822e-07 -13.413762 0 Loop time of 4.40578 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 = -13.413718208 -13.4137617659 -13.4137617659 Force two-norm initial, final = 0.0311619 8.69314e-10 Force max component initial, final = 0.0305686 8.17466e-10 Final line search alpha, max atom move = 1 8.17466e-10 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2715 | 4.2715 | 4.2715 | 0.0 | 96.95 Neigh | 0.0067821 | 0.0067821 | 0.0067821 | 0.0 | 0.15 Comm | 0.031682 | 0.031682 | 0.031682 | 0.0 | 0.72 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.02 Other | | 0.09486 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1620147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620147 -13.413083 -13.413083 1.2319833 -0.2108659 0.10217247 3.8046432 -13.413083 0 1620200 -13.413089 -13.413089 0.090855671 0.080725708 0.095400038 0.096441267 -13.413089 0 1620300 -13.41309 -13.41309 0.065757769 0.072070071 0.048700247 0.076502989 -13.41309 0 1620400 -13.41309 -13.41309 0.064129035 0.11089783 0.020924622 0.060564656 -13.41309 0 1620500 -13.41309 -13.41309 0.031595588 -0.39031794 0.12568917 0.35941554 -13.41309 0 1620600 -13.41309 -13.41309 0.0037721809 0.010092573 -0.0030626096 0.0042865791 -13.41309 0 1620700 -13.41309 -13.41309 0.0016117107 -9.7970013e-05 0.0027266339 0.0022064681 -13.41309 0 1620800 -13.41309 -13.41309 0.00080164337 0.0016423983 0.0023503491 -0.0015878173 -13.41309 0 1620859 -13.41309 -13.41309 1.1158899e-05 7.250592e-06 1.6282628e-05 9.9434789e-06 -13.41309 0 Loop time of 4.67912 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4130828813 -13.4130902704 -13.4130902704 Force two-norm initial, final = 0.0126198 3.97559e-07 Force max component initial, final = 0.0123878 8.60473e-08 Final line search alpha, max atom move = 0.5 4.30237e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5388 | 4.5388 | 4.5388 | 0.0 | 97.00 Neigh | 0.004338 | 0.004338 | 0.004338 | 0.0 | 0.09 Comm | 0.033975 | 0.033975 | 0.033975 | 0.0 | 0.73 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.02 Other | | 0.1011 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620859 -13.41337 -13.41337 -0.57370035 0.011907904 -0.069577331 -1.6634316 -13.41337 0 1620900 -13.413371 -13.413371 0.074001265 0.049637438 0.096452055 0.075914301 -13.413371 0 1621000 -13.413371 -13.413371 -0.0038953612 0.026575849 -0.014426442 -0.02383549 -13.413371 0 1621100 -13.413371 -13.413371 -0.0018548954 -0.00091958174 0.0082002236 -0.012845328 -13.413371 0 1621200 -13.413371 -13.413371 -0.0042841135 -0.0004827635 0.0031355567 -0.015505134 -13.413371 0 1621300 -13.413371 -13.413371 0.0001639995 0.00019188752 0.00084803753 -0.00054792655 -13.413371 0 1621400 -13.413371 -13.413371 4.6486103e-05 3.8076469e-05 0.00022032953 -0.00011894769 -13.413371 0 1621500 -13.413371 -13.413371 2.5473948e-06 2.4330351e-06 1.1841149e-05 -6.6319997e-06 -13.413371 0 1621598 -13.413371 -13.413371 -1.0750279e-07 -4.0462539e-07 -3.9188509e-09 8.6035869e-08 -13.413371 0 Loop time of 4.74372 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4133699574 -13.4133712383 -13.4133712383 Force two-norm initial, final = 0.00549856 1.87947e-09 Force max component initial, final = 0.00541635 1.31748e-09 Final line search alpha, max atom move = 0.5 6.58741e-10 Iterations, force evaluations = 739 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6035 | 4.6035 | 4.6035 | 0.0 | 97.04 Neigh | 0.0022838 | 0.0022838 | 0.0022838 | 0.0 | 0.05 Comm | 0.0345 | 0.0345 | 0.0345 | 0.0 | 0.73 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.02 Other | | 0.1025 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621598 -13.414589 -13.414589 -1.9934823 0.7107637 -0.10745738 -6.5837532 -13.414589 0 1621600 -13.41459 -13.41459 -0.56049418 -0.68965092 -0.71627505 -0.27555658 -13.41459 0 1621700 -13.414611 -13.414611 0.035925508 0.16179828 0.040805927 -0.094827686 -13.414611 0 1621800 -13.414612 -13.414612 -0.01095345 -0.0100612 0.06062776 -0.08342691 -13.414612 0 1621900 -13.414612 -13.414612 -0.034312968 -0.0057406608 -0.036474661 -0.060723581 -13.414612 0 1622000 -13.414612 -13.414612 -0.00069233372 -0.00066580696 1.2787341e-05 -0.0014239815 -13.414612 0 1622100 -13.414612 -13.414612 -0.0049362144 -0.0094379425 0.0031319612 -0.0085026617 -13.414612 0 1622200 -13.414612 -13.414612 -5.4017894e-05 3.2572217e-05 0.00031969526 -0.00051432116 -13.414612 0 1622300 -13.414612 -13.414612 -3.4289964e-05 -3.0909137e-06 -4.6210033e-05 -5.3568946e-05 -13.414612 0 1622304 -13.414612 -13.414612 5.6699139e-08 2.8742398e-07 -9.0215285e-08 -2.7111276e-08 -13.414612 0 Loop time of 4.60077 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4145885443 -13.4146118489 -13.4146118489 Force two-norm initial, final = 0.0219325 1.79174e-07 Force max component initial, final = 0.021437 2.72035e-08 Final line search alpha, max atom move = 0.5 1.36018e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.462 | 4.462 | 4.462 | 0.0 | 96.98 Neigh | 0.0047808 | 0.0047808 | 0.0047808 | 0.0 | 0.10 Comm | 0.033517 | 0.033517 | 0.033517 | 0.0 | 0.73 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.02 Other | | 0.09961 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1622304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622304 -13.41675 -13.41675 -3.6292436 1.0554557 -0.30264069 -11.640546 -13.41675 0 1622400 -13.416823 -13.416823 0.11189792 0.13909668 0.087731638 0.10886546 -13.416823 0 1622500 -13.416824 -13.416824 0.018345959 -0.0023234643 0.028600201 0.028761141 -13.416824 0 1622600 -13.416824 -13.416824 -0.0018674431 -0.0061010684 0.016743983 -0.016245244 -13.416824 0 1622700 -13.416824 -13.416824 -0.0007316087 -0.00068569553 0.00027514437 -0.0017842749 -13.416824 0 1622800 -13.416824 -13.416824 2.8550867e-05 -0.00023379193 0.00023909751 8.0347018e-05 -13.416824 0 1622900 -13.416824 -13.416824 1.35283e-06 1.1638604e-05 -1.1181378e-06 -6.4619762e-06 -13.416824 0 1623000 -13.416824 -13.416824 -5.9267582e-08 2.7320833e-08 -1.6515162e-07 -3.9971955e-08 -13.416824 0 1623100 -13.416824 -13.416824 -2.538976e-09 4.976713e-09 1.4195362e-08 -2.6789003e-08 -13.416824 0 1623200 -13.416824 -13.416824 2.7483071e-08 1.935096e-08 1.6389599e-08 4.6708653e-08 -13.416824 0 1623261 -13.416824 -13.416824 6.4873952e-09 -3.8453598e-09 1.8166974e-09 2.1490848e-08 -13.416824 0 Loop time of 6.20515 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4167500825 -13.4168239399 -13.4168239399 Force two-norm initial, final = 0.0387154 7.16428e-11 Force max component initial, final = 0.0378988 6.99689e-11 Final line search alpha, max atom move = 1 6.99689e-11 Iterations, force evaluations = 957 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0116 | 6.0116 | 6.0116 | 0.0 | 96.88 Neigh | 0.012075 | 0.012075 | 0.012075 | 0.0 | 0.19 Comm | 0.045547 | 0.045547 | 0.045547 | 0.0 | 0.73 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.02 Other | | 0.1347 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1623261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623261 -13.41988 -13.41988 -5.178296 1.4356114 -0.4238481 -16.546651 -13.41988 0 1623300 -13.420022 -13.420022 0.28638389 -0.69941146 0.18603958 1.3725235 -13.420022 0 1623400 -13.420031 -13.420031 0.20572585 0.19834445 0.34692977 0.071903322 -13.420031 0 1623500 -13.420032 -13.420032 -0.037939252 0.013870218 -0.042015407 -0.085672567 -13.420032 0 1623600 -13.420032 -13.420032 -0.022754613 -0.0066819285 0.0082809023 -0.069862812 -13.420032 0 1623700 -13.420032 -13.420032 0.00029925026 -0.0028328805 0.00074563221 0.002984999 -13.420032 0 1623800 -13.420032 -13.420032 0.0001836362 0.00013236481 0.00024718019 0.0001713636 -13.420032 0 1623900 -13.420032 -13.420032 6.8157856e-08 1.7091297e-08 6.0749886e-07 -4.2011659e-07 -13.420032 0 1624000 -13.420032 -13.420032 -1.6492137e-08 -8.0084027e-08 -3.4370732e-08 6.4978349e-08 -13.420032 0 1624098 -13.420032 -13.420032 1.3523205e-08 -1.6732223e-08 1.3004639e-08 4.4297198e-08 -13.420032 0 Loop time of 5.40674 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.419879985 -13.4200323252 -13.4200323252 Force two-norm initial, final = 0.0550127 1.62874e-10 Force max component initial, final = 0.0538632 1.44197e-10 Final line search alpha, max atom move = 1 1.44197e-10 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2361 | 5.2361 | 5.2361 | 0.0 | 96.84 Neigh | 0.012016 | 0.012016 | 0.012016 | 0.0 | 0.22 Comm | 0.039973 | 0.039973 | 0.039973 | 0.0 | 0.74 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.02 Other | | 0.1176 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1624098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624098 -13.424022 -13.424022 -6.6869665 1.7284547 -0.58324909 -21.206105 -13.424022 0 1624100 -13.424035 -13.424035 -2.0541085 -2.6643635 -2.6905492 -0.80741284 -13.424035 0 1624200 -13.424271 -13.424271 -0.69968898 0.26136841 -2.5872034 0.22676803 -13.424271 0 1624300 -13.424279 -13.424279 0.17003406 0.43581875 -0.28694432 0.36122775 -13.424279 0 1624400 -13.42428 -13.42428 0.0031275714 0.022190331 -0.049437066 0.03662945 -13.42428 0 1624500 -13.42428 -13.42428 0.085866334 0.1131768 0.063312669 0.081109534 -13.42428 0 1624600 -13.42428 -13.42428 -0.045457148 -0.034176474 -0.051714195 -0.050480776 -13.42428 0 1624700 -13.42428 -13.42428 0.017212271 0.009871151 0.024655206 0.017110456 -13.42428 0 1624800 -13.42428 -13.42428 0.00015085042 0.00010559226 0.00070545294 -0.00035849395 -13.42428 0 1624900 -13.42428 -13.42428 -2.4951099e-05 0.00010498852 -4.7011663e-05 -0.00013283016 -13.42428 0 1624947 -13.42428 -13.42428 1.6030095e-05 -4.4632711e-05 -3.736393e-06 9.645939e-05 -13.42428 0 Loop time of 5.50809 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4240221182 -13.4242800947 -13.4242800947 Force two-norm initial, final = 0.0704905 3.83456e-07 Force max component initial, final = 0.0690149 3.13924e-07 Final line search alpha, max atom move = 1 3.13924e-07 Iterations, force evaluations = 849 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3274 | 5.3274 | 5.3274 | 0.0 | 96.72 Neigh | 0.018344 | 0.018344 | 0.018344 | 0.0 | 0.33 Comm | 0.0413 | 0.0413 | 0.0413 | 0.0 | 0.75 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.02 Other | | 0.12 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1624947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624947 -13.429216 -13.429216 -8.2161343 1.9037334 -0.54955875 -26.002578 -13.429216 0 1625000 -13.429594 -13.429594 -1.5169378 -1.3591483 -3.0041404 -0.18752471 -13.429594 0 1625100 -13.429609 -13.429609 0.0053487014 0.0022332877 -0.097183867 0.11099668 -13.429609 0 1625200 -13.429609 -13.429609 0.018123913 -0.05633037 0.02528333 0.085418778 -13.429609 0 1625298 -13.429609 -13.429609 0.001422288 0.0013608007 0.0013047577 0.0016013055 -13.429609 0 Loop time of 2.24416 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4292163404 -13.4296091086 -13.4296091086 Force two-norm initial, final = 0.0863448 1.02671e-05 Force max component initial, final = 0.0845996 5.20987e-06 Final line search alpha, max atom move = 1 5.20987e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1518 | 2.1518 | 2.1518 | 0.0 | 95.89 Neigh | 0.024471 | 0.024471 | 0.024471 | 0.0 | 1.09 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 0.81 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.02 Other | | 0.04917 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1625298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625298 -13.435493 -13.435493 -9.8128478 1.8660791 -0.81790855 -30.486714 -13.435493 0 1625300 -13.43552 -13.43552 -2.9685779 -3.9000463 -3.939794 -1.0658933 -13.43552 0 1625400 -13.43604 -13.43604 0.014576571 0.079906177 0.23861916 -0.27479563 -13.43604 0 1625500 -13.436044 -13.436044 -0.10935059 0.056780103 -0.31293054 -0.071901349 -13.436044 0 1625600 -13.436044 -13.436044 0.046454017 0.010372299 0.13598648 -0.0069967251 -13.436044 0 1625700 -13.436044 -13.436044 0.026374063 0.022683509 0.017133091 0.03930559 -13.436044 0 1625800 -13.436044 -13.436044 0.0035966101 -0.010619831 0.010957775 0.010451887 -13.436044 0 1625861 -13.436044 -13.436044 -0.00021454183 -0.00027631288 -0.00039510534 2.7792729e-05 -13.436044 0 Loop time of 3.56934 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4354926611 -13.4360443683 -13.4360443683 Force two-norm initial, final = 0.101161 2.94963e-06 Force max component initial, final = 0.0991524 1.28451e-06 Final line search alpha, max atom move = 1 1.28451e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4304 | 3.4304 | 3.4304 | 0.0 | 96.11 Neigh | 0.031217 | 0.031217 | 0.031217 | 0.0 | 0.87 Comm | 0.028552 | 0.028552 | 0.028552 | 0.0 | 0.80 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.02 Other | | 0.07845 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1625861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625861 -13.442854 -13.442854 -11.1905 1.6948551 -0.78326258 -34.483092 -13.442854 0 1625900 -13.443511 -13.443511 -0.65021897 -0.39630716 0.044974978 -1.5993247 -13.443511 0 1626000 -13.443572 -13.443572 -0.24539534 0.34419653 -0.70388142 -0.37650112 -13.443572 0 1626100 -13.443575 -13.443575 -0.1553801 -0.24424392 -0.046348075 -0.1755483 -13.443575 0 1626200 -13.443576 -13.443576 -0.059761667 -0.21441567 0.21673943 -0.18160877 -13.443576 0 1626300 -13.443578 -13.443578 0.005664843 0.0074517959 -0.0034124507 0.012955184 -13.443578 0 1626400 -13.443578 -13.443578 -0.030629291 -0.021405669 -0.038469316 -0.032012889 -13.443578 0 1626500 -13.443578 -13.443578 -0.00055366259 -0.00053912077 -0.0023383183 0.0012164513 -13.443578 0 1626600 -13.443578 -13.443578 -0.00076140471 0.0072922886 -0.0077420665 -0.0018344363 -13.443578 0 1626700 -13.443578 -13.443578 -1.2368845e-05 -6.5197465e-05 -2.6300364e-05 5.4391293e-05 -13.443578 0 1626800 -13.443578 -13.443578 3.4759406e-06 8.4439138e-06 4.9051126e-06 -2.9212045e-06 -13.443578 0 1626900 -13.443578 -13.443578 1.0605145e-09 5.3526354e-09 -1.7092474e-08 1.4921382e-08 -13.443578 0 1626928 -13.443578 -13.443578 6.5309926e-11 -9.4493579e-10 1.3490423e-09 -2.0817674e-10 -13.443578 0 Loop time of 6.91146 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4428541422 -13.4435776036 -13.4435776036 Force two-norm initial, final = 0.114337 2.41317e-11 Force max component initial, final = 0.112101 4.56725e-12 Final line search alpha, max atom move = 0.5 2.28362e-12 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6441 | 6.6441 | 6.6441 | 0.0 | 96.13 Neigh | 0.058815 | 0.058815 | 0.058815 | 0.0 | 0.85 Comm | 0.055302 | 0.055302 | 0.055302 | 0.0 | 0.80 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.02 Other | | 0.1518 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 64 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 : 1626928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626928 -13.451235 -13.451235 -12.318383 1.4124203 -0.60442632 -37.763142 -13.451235 0 1627000 -13.45211 -13.45211 -0.57133927 -1.6485082 5.5873534 -5.6528631 -13.45211 0 1627100 -13.452124 -13.452124 0.1207797 0.10900729 -0.081691361 0.33502317 -13.452124 0 1627200 -13.452125 -13.452125 0.015079351 -0.051927036 0.051050121 0.046114967 -13.452125 0 1627300 -13.452125 -13.452125 -0.026901449 -0.021868755 -0.022611159 -0.036224433 -13.452125 0 1627400 -13.452125 -13.452125 -0.0023350404 -0.0045469889 -0.0039773082 0.0015191759 -13.452125 0 1627500 -13.452125 -13.452125 -0.003436056 -0.0046895755 -0.0047054365 -0.00091315589 -13.452125 0 1627600 -13.452125 -13.452125 -0.0024084218 -0.0029437633 -0.0030088398 -0.0012726625 -13.452125 0 1627677 -13.452125 -13.452125 0.00024910529 5.2185619e-05 0.00042118845 0.00027394179 -13.452125 0 Loop time of 4.92457 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4512354397 -13.4521246449 -13.4521246449 Force two-norm initial, final = 0.125137 2.92733e-06 Force max component initial, final = 0.122705 1.36793e-06 Final line search alpha, max atom move = 1 1.36793e-06 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7427 | 4.7427 | 4.7427 | 0.0 | 96.31 Neigh | 0.034883 | 0.034883 | 0.034883 | 0.0 | 0.71 Comm | 0.038353 | 0.038353 | 0.038353 | 0.0 | 0.78 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.02 Other | | 0.1076 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 40 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 : 1627677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627677 -13.460441 -13.460441 -13.204241 0.69414586 -0.28340596 -40.023464 -13.460441 0 1627700 -13.461358 -13.461358 1.5599483 -0.74806042 2.9223193 2.5055859 -13.461358 0 1627800 -13.461449 -13.461449 -0.22422737 -0.0088895245 -0.64917399 -0.01461858 -13.461449 0 1627900 -13.461455 -13.461455 -0.44424548 -0.081370162 -0.9401455 -0.31122079 -13.461455 0 1628000 -13.461456 -13.461456 0.043962679 0.044652215 -0.228664 0.31589982 -13.461456 0 1628100 -13.461457 -13.461457 -0.0066770677 -0.022192791 -0.0013170027 0.0034785904 -13.461457 0 1628200 -13.461457 -13.461457 -0.0083540624 0.024973108 -0.013990385 -0.03604491 -13.461457 0 1628300 -13.461457 -13.461457 -0.00018092069 -0.0018004521 -0.00074787022 0.0020055603 -13.461457 0 1628393 -13.461457 -13.461457 1.5605265e-05 -1.6087998e-05 4.1477481e-05 2.1426311e-05 -13.461457 0 Loop time of 4.7854 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.460440548 -13.4614573006 -13.4614573006 Force two-norm initial, final = 0.132526 2.14941e-07 Force max component initial, final = 0.12998 1.34635e-07 Final line search alpha, max atom move = 0.5 6.73177e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6174 | 4.6174 | 4.6174 | 0.0 | 96.49 Neigh | 0.02584 | 0.02584 | 0.02584 | 0.0 | 0.54 Comm | 0.036435 | 0.036435 | 0.036435 | 0.0 | 0.76 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.02 Other | | 0.1047 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1628393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628393 -13.470035 -13.470035 -13.417009 -0.470935 0.13453207 -39.914625 -13.470035 0 1628400 -13.470729 -13.470729 -2.319828 -5.335423 -3.5094148 1.8853538 -13.470729 0 1628500 -13.471061 -13.471061 1.3242451 1.8271564 3.2519002 -1.1063212 -13.471061 0 1628600 -13.471072 -13.471072 -0.015391104 -0.019123542 -0.13364779 0.10659802 -13.471072 0 1628700 -13.471072 -13.471072 0.11419711 0.099953516 0.13694592 0.10569188 -13.471072 0 1628800 -13.471073 -13.471073 -0.0037147865 -0.0096131634 0.00089839918 -0.0024295954 -13.471073 0 1628900 -13.471073 -13.471073 -0.00082008857 -0.0008048625 -0.001153742 -0.0005016612 -13.471073 0 1629000 -13.471073 -13.471073 -0.00012113517 -0.00013565514 -3.9418404e-05 -0.00018833196 -13.471073 0 1629002 -13.471073 -13.471073 -0.00024993147 0.0004528566 -0.0010327798 -0.00016987125 -13.471073 0 Loop time of 4.00025 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4700351348 -13.4710729149 -13.4710729149 Force two-norm initial, final = 0.132186 3.7422e-06 Force max component initial, final = 0.129555 3.35055e-06 Final line search alpha, max atom move = 1 3.35055e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8474 | 3.8474 | 3.8474 | 0.0 | 96.18 Neigh | 0.033967 | 0.033967 | 0.033967 | 0.0 | 0.85 Comm | 0.031195 | 0.031195 | 0.031195 | 0.0 | 0.78 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.02 Other | | 0.08679 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1629002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629002 -13.479234 -13.479234 -12.551043 -1.8497737 1.067809 -36.871164 -13.479234 0 1629100 -13.48011 -13.48011 -0.30053074 -1.1883193 0.076086228 0.21064084 -13.48011 0 1629200 -13.480126 -13.480126 -0.041216886 0.12439332 -0.11015788 -0.1378861 -13.480126 0 1629300 -13.480128 -13.480128 0.29431904 0.17356864 0.11121909 0.59816937 -13.480128 0 1629400 -13.480131 -13.480131 -0.02479263 0.021524748 -0.04587308 -0.050029558 -13.480131 0 1629500 -13.480131 -13.480131 -0.0050551394 -0.015768536 0.0012615819 -0.00065846416 -13.480131 0 1629600 -13.480131 -13.480131 -0.00089592555 -0.0023100985 0.00018311139 -0.00056078951 -13.480131 0 1629700 -13.480131 -13.480131 -0.0011378139 -0.00034823055 -0.002146999 -0.00091821203 -13.480131 0 1629800 -13.480131 -13.480131 1.4353409e-06 2.8998237e-05 -9.1537091e-06 -1.5538505e-05 -13.480131 0 1629900 -13.480131 -13.480131 -1.108559e-06 2.755635e-05 -3.2693177e-05 1.8111498e-06 -13.480131 0 1630000 -13.480131 -13.480131 -1.3785829e-05 -2.13264e-05 7.7126306e-07 -2.0802349e-05 -13.480131 0 1630059 -13.480131 -13.480131 -1.5842124e-08 -1.2751243e-08 -2.3878055e-08 -1.0897075e-08 -13.480131 0 Loop time of 6.96965 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4792342623 -13.4801313356 -13.4801313356 Force two-norm initial, final = 0.122311 6.34017e-09 Force max component initial, final = 0.119612 1.59565e-09 Final line search alpha, max atom move = 0.5 7.97826e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7021 | 6.7021 | 6.7021 | 0.0 | 96.16 Neigh | 0.06063 | 0.06063 | 0.06063 | 0.0 | 0.87 Comm | 0.054431 | 0.054431 | 0.054431 | 0.0 | 0.78 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.02 Other | | 0.151 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 1630059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630059 -13.486899 -13.486899 -10.396371 -3.5641565 2.2253789 -29.850335 -13.486899 0 1630100 -13.48744 -13.48744 0.43183873 0.71541935 0.17419767 0.40589915 -13.48744 0 1630200 -13.48748 -13.48748 -0.079422885 -0.024999417 -0.011582765 -0.20168647 -13.48748 0 1630300 -13.48748 -13.48748 -0.00073814836 0.0064353842 0.023000686 -0.031650515 -13.48748 0 1630400 -13.487481 -13.487481 0.025639443 0.039691848 0.029725611 0.0075008699 -13.487481 0 1630500 -13.487481 -13.487481 -0.0036546116 -0.0013262613 -0.0040177773 -0.0056197963 -13.487481 0 1630600 -13.487481 -13.487481 -0.000183597 -0.00047674364 0.00022675944 -0.00030080678 -13.487481 0 1630700 -13.487481 -13.487481 -0.000350282 -0.0016524807 0.0004290265 0.00017260823 -13.487481 0 1630775 -13.487481 -13.487481 -5.3740881e-07 2.8667202e-06 2.090687e-06 -6.5696336e-06 -13.487481 0 Loop time of 4.62057 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.486898509 -13.4874805805 -13.4874805805 Force two-norm initial, final = 0.0997942 2.10097e-07 Force max component initial, final = 0.0967892 3.97471e-08 Final line search alpha, max atom move = 0.5 1.98736e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4579 | 4.4579 | 4.4579 | 0.0 | 96.48 Neigh | 0.025287 | 0.025287 | 0.025287 | 0.0 | 0.55 Comm | 0.03593 | 0.03593 | 0.03593 | 0.0 | 0.78 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.02 Other | | 0.1005 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1630775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630775 -13.491717 -13.491717 -6.6207517 -5.3255877 3.7237415 -18.260409 -13.491717 0 1630800 -13.491905 -13.491905 -0.27913766 -0.49058868 -1.1791716 0.8323473 -13.491905 0 1630900 -13.491929 -13.491929 0.10677496 0.21014168 0.15788352 -0.047700321 -13.491929 0 1631000 -13.49193 -13.49193 0.0060633046 0.011921014 0.022489953 -0.016221052 -13.49193 0 1631100 -13.49193 -13.49193 0.013412218 0.030773403 -0.0054896025 0.014952854 -13.49193 0 1631200 -13.49193 -13.49193 -4.622559e-05 9.9845908e-05 0.00023880866 -0.00047733134 -13.49193 0 1631300 -13.49193 -13.49193 0.00042961693 -0.00092340597 0.001189275 0.0010229817 -13.49193 0 1631400 -13.49193 -13.49193 -2.9550725e-05 -3.258358e-05 -4.0184398e-06 -5.2050155e-05 -13.49193 0 1631481 -13.49193 -13.49193 -2.0480947e-09 -5.1589976e-09 1.1532679e-09 -2.1385544e-09 -13.49193 0 Loop time of 4.62876 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4917171166 -13.491929732 -13.491929732 Force two-norm initial, final = 0.0640389 3.99413e-09 Force max component initial, final = 0.0591867 7.58336e-10 Final line search alpha, max atom move = 0.5 3.79168e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4751 | 4.4751 | 4.4751 | 0.0 | 96.68 Neigh | 0.015801 | 0.015801 | 0.015801 | 0.0 | 0.34 Comm | 0.034972 | 0.034972 | 0.034972 | 0.0 | 0.76 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.02 Other | | 0.1019 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 1631481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631481 -13.492804 -13.492804 -1.4512507 -6.4367372 5.5954174 -3.5124325 -13.492804 0 1631500 -13.492813 -13.492813 -0.45183107 0.090776169 -0.80801841 -0.63825096 -13.492813 0 1631600 -13.492814 -13.492814 0.00041440188 0.011214438 -0.002663233 -0.0073079991 -13.492814 0 1631700 -13.492814 -13.492814 0.001593856 -0.0056719504 0.0038635436 0.0065899748 -13.492814 0 1631800 -13.492814 -13.492814 -0.0016359545 -0.0007308653 -0.0018300397 -0.0023469586 -13.492814 0 1631852 -13.492814 -13.492814 -3.9257762e-08 9.7760709e-06 1.1224611e-05 -2.1118455e-05 -13.492814 0 Loop time of 2.42336 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4928036987 -13.4928138178 -13.4928138178 Force two-norm initial, final = 0.0299879 1.05598e-07 Force max component initial, final = 0.0208585 6.84353e-08 Final line search alpha, max atom move = 0.5 3.42176e-08 Iterations, force evaluations = 371 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3472 | 2.3472 | 2.3472 | 0.0 | 96.86 Neigh | 0.004035 | 0.004035 | 0.004035 | 0.0 | 0.17 Comm | 0.018115 | 0.018115 | 0.018115 | 0.0 | 0.75 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.02 Other | | 0.05356 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1631852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631852 -13.49036 -13.49036 3.5928967 -7.2069494 7.0330952 10.952544 -13.49036 0 1631900 -13.490424 -13.490424 0.041874099 0.19392432 -0.089836963 0.021534939 -13.490424 0 1632000 -13.490432 -13.490432 0.022683659 0.014863547 0.035180115 0.018007314 -13.490432 0 1632100 -13.490432 -13.490432 0.0033411786 0.0035878846 -0.01531963 0.021755281 -13.490432 0 1632200 -13.490432 -13.490432 5.2300766e-07 -4.8592813e-05 4.7403657e-06 4.542147e-05 -13.490432 0 1632241 -13.490432 -13.490432 5.708217e-06 2.5870411e-05 6.2537539e-06 -1.4999514e-05 -13.490432 0 Loop time of 2.50016 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4903596059 -13.4904319278 -13.4904319278 Force two-norm initial, final = 0.048775 1.26588e-07 Force max component initial, final = 0.0354905 8.38559e-08 Final line search alpha, max atom move = 0.5 4.19279e-08 Iterations, force evaluations = 389 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4226 | 2.4226 | 2.4226 | 0.0 | 96.90 Neigh | 0.0052028 | 0.0052028 | 0.0052028 | 0.0 | 0.21 Comm | 0.018223 | 0.018223 | 0.018223 | 0.0 | 0.73 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.02 Other | | 0.05362 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 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 : 1632241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632241 -13.48554 -13.48554 7.2691263 -7.1389363 7.636052 21.310263 -13.48554 0 1632300 -13.485785 -13.485785 -0.07227722 0.62017451 -0.58422669 -0.25277947 -13.485785 0 1632400 -13.485798 -13.485798 0.018281309 0.0052687522 0.011547602 0.038027574 -13.485798 0 1632500 -13.485798 -13.485798 0.0066149132 0.016404694 0.0047965041 -0.0013564587 -13.485798 0 1632594 -13.485798 -13.485798 -2.3450169e-05 -7.3540687e-05 -7.4418707e-05 7.7608886e-05 -13.485798 0 Loop time of 2.28612 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4855397936 -13.4857981692 -13.4857981692 Force two-norm initial, final = 0.078294 5.81847e-07 Force max component initial, final = 0.0690612 2.51494e-07 Final line search alpha, max atom move = 0.5 1.25747e-07 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2033 | 2.2033 | 2.2033 | 0.0 | 96.38 Neigh | 0.01597 | 0.01597 | 0.01597 | 0.0 | 0.70 Comm | 0.017356 | 0.017356 | 0.017356 | 0.0 | 0.76 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.02 Other | | 0.04904 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 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 : 1632594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632594 -13.490558 -13.490558 -7.3644988 -1.3941758 -0.053505499 -20.645815 -13.490558 0 1632600 -13.490741 -13.490741 -2.9889612 -2.2336633 -2.5081789 -4.2250413 -13.490741 0 1632700 -13.49082 -13.49082 0.40106052 0.91202545 0.52097066 -0.22981457 -13.49082 0 1632800 -13.490824 -13.490824 0.12839564 0.52282731 0.017430451 -0.15507083 -13.490824 0 1632900 -13.490826 -13.490826 0.10366073 0.33464748 0.15577159 -0.17943689 -13.490826 0 1633000 -13.490829 -13.490829 -0.034939712 -0.097826416 0.0082970494 -0.015289769 -13.490829 0 1633100 -13.490829 -13.490829 -0.0010562674 0.00072697007 -0.0023036123 -0.0015921598 -13.490829 0 1633200 -13.490829 -13.490829 0.0011877352 0.0021334757 0.00046874061 0.00096098945 -13.490829 0 1633300 -13.490829 -13.490829 0.0004728991 0.00048631716 0.00048361906 0.00044876107 -13.490829 0 1633400 -13.490829 -13.490829 5.7130683e-09 -2.4848076e-06 1.5780355e-06 9.2391133e-07 -13.490829 0 1633500 -13.490829 -13.490829 -1.8564067e-07 -1.7745325e-07 -4.3952394e-07 6.0055189e-08 -13.490829 0 1633600 -13.490829 -13.490829 -5.9353034e-09 2.2367129e-08 -5.8824248e-09 -3.4290615e-08 -13.490829 0 1633667 -13.490829 -13.490829 -1.6940491e-10 4.3960709e-11 8.3081117e-10 -1.3829866e-09 -13.490829 0 Loop time of 6.89639 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4905582435 -13.4908291042 -13.4908291042 Force two-norm initial, final = 0.068527 5.24455e-12 Force max component initial, final = 0.0669231 4.48318e-12 Final line search alpha, max atom move = 1 4.48318e-12 Iterations, force evaluations = 1073 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6758 | 6.6758 | 6.6758 | 0.0 | 96.80 Neigh | 0.016094 | 0.016094 | 0.016094 | 0.0 | 0.23 Comm | 0.05159 | 0.05159 | 0.05159 | 0.0 | 0.75 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.02 Other | | 0.1515 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48305 ave 48305 max 48305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48305 Ave neighs/atom = 416.422 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 : 1633667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633667 -13.485296 -13.485296 8.4848278 -7.1462533 8.4931062 24.10763 -13.485296 0 1633700 -13.485592 -13.485592 -0.24147753 -0.572796 -0.066978508 -0.084658077 -13.485592 0 1633800 -13.48562 -13.48562 0.06460009 0.24921436 0.057031129 -0.11244522 -13.48562 0 1633900 -13.48562 -13.48562 0.069670027 -0.072837639 0.085134137 0.19671358 -13.48562 0 1634000 -13.48562 -13.48562 0.00093274079 -0.00088728287 0.0017173367 0.0019681685 -13.48562 0 1634100 -13.48562 -13.48562 0.00076240234 -0.0016615301 0.0048513735 -0.00090263644 -13.48562 0 1634200 -13.48562 -13.48562 2.8537613e-05 0.00012920612 -1.8508432e-06 -4.1742439e-05 -13.48562 0 1634300 -13.48562 -13.48562 2.5064012e-07 2.045654e-07 7.4038825e-08 4.7331613e-07 -13.48562 0 1634355 -13.48562 -13.48562 -2.2711918e-07 -5.82113e-07 -2.4199904e-07 1.4275449e-07 -13.48562 0 Loop time of 4.41746 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4852962954 -13.4856201243 -13.4856201243 Force two-norm initial, final = 0.0875584 2.09791e-09 Force max component initial, final = 0.0781247 1.88729e-09 Final line search alpha, max atom move = 1 1.88729e-09 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2571 | 4.2571 | 4.2571 | 0.0 | 96.37 Neigh | 0.028381 | 0.028381 | 0.028381 | 0.0 | 0.64 Comm | 0.034311 | 0.034311 | 0.034311 | 0.0 | 0.78 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.02 Other | | 0.09676 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1634355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634355 -13.479633 -13.479633 9.1795282 -6.3873383 7.7354492 26.190474 -13.479633 0 1634400 -13.479988 -13.479988 -1.3485374 -1.2825311 -1.4371092 -1.3259719 -13.479988 0 1634500 -13.480007 -13.480007 -0.027288606 -0.027586779 -0.040104603 -0.014174437 -13.480007 0 1634600 -13.480008 -13.480008 -0.004781368 0.01767996 -0.0041691334 -0.02785493 -13.480008 0 1634700 -13.480008 -13.480008 0.027324652 0.025772207 0.030405324 0.025796427 -13.480008 0 1634800 -13.480008 -13.480008 -0.00084317611 -0.00070312785 -0.001132187 -0.00069421344 -13.480008 0 1634900 -13.480008 -13.480008 0.00066380648 0.00028785031 0.00021792244 0.0014856467 -13.480008 0 1634988 -13.480008 -13.480008 0.00032889005 0.00034415625 0.00075380917 -0.00011129527 -13.480008 0 Loop time of 4.11941 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4796328974 -13.4800075478 -13.4800075478 Force two-norm initial, final = 0.0926348 2.73425e-06 Force max component initial, final = 0.0848971 2.44398e-06 Final line search alpha, max atom move = 1 2.44398e-06 Iterations, force evaluations = 633 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.967 | 3.967 | 3.967 | 0.0 | 96.30 Neigh | 0.02885 | 0.02885 | 0.02885 | 0.0 | 0.70 Comm | 0.03211 | 0.03211 | 0.03211 | 0.0 | 0.78 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.02 Other | | 0.09065 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1634988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634988 -13.474359 -13.474359 8.75495 -5.3731232 6.6360644 25.001909 -13.474359 0 1635000 -13.474629 -13.474629 -2.7443971 -4.7553713 0.34412357 -3.8219435 -13.474629 0 1635100 -13.474695 -13.474695 0.020795583 0.13820754 0.056667191 -0.13248799 -13.474695 0 1635200 -13.474696 -13.474696 0.15470388 0.19163735 0.11051636 0.16195794 -13.474696 0 1635300 -13.474696 -13.474696 0.00045811757 -0.00061368775 0.00028947498 0.0016985655 -13.474696 0 1635329 -13.474696 -13.474696 0.00065346039 0.0011736196 0.00099997361 -0.00021321204 -13.474696 0 Loop time of 2.24311 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4743586431 -13.474695648 -13.474695648 Force two-norm initial, final = 0.0873026 5.09251e-06 Force max component initial, final = 0.0810678 3.8069e-06 Final line search alpha, max atom move = 1 3.8069e-06 Iterations, force evaluations = 341 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1519 | 2.1519 | 2.1519 | 0.0 | 95.93 Neigh | 0.024364 | 0.024364 | 0.024364 | 0.0 | 1.09 Comm | 0.017804 | 0.017804 | 0.017804 | 0.0 | 0.79 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.02 Other | | 0.04854 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1635329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635329 -13.469867 -13.469867 7.4932098 -4.1576302 5.3000068 21.337253 -13.469867 0 1635400 -13.470114 -13.470114 -0.1165455 0.11414935 -0.14464086 -0.31914499 -13.470114 0 1635500 -13.470116 -13.470116 -0.044206125 0.094724244 0.014281839 -0.24162446 -13.470116 0 1635600 -13.470117 -13.470117 -0.064672324 -0.22101962 -0.14581101 0.17281366 -13.470117 0 1635700 -13.470119 -13.470119 -0.034992138 0.020751607 -0.063519663 -0.062208359 -13.470119 0 1635800 -13.470119 -13.470119 -0.0011818673 -0.0034528359 -0.0031038677 0.0030111019 -13.470119 0 1635900 -13.470119 -13.470119 1.7628921e-05 -0.00012880355 0.0012738305 -0.0010921402 -13.470119 0 1636000 -13.470119 -13.470119 0.00023970808 -0.0015732289 0.0007555042 0.0015368489 -13.470119 0 1636100 -13.470119 -13.470119 0.00011991577 8.238217e-05 0.00016204988 0.00011531525 -13.470119 0 1636200 -13.470119 -13.470119 -0.00010276985 -0.00021302763 -5.1264461e-05 -4.4017474e-05 -13.470119 0 1636300 -13.470119 -13.470119 -1.6988373e-06 3.6231905e-05 1.1582458e-06 -4.2486663e-05 -13.470119 0 1636400 -13.470119 -13.470119 -3.4117678e-06 8.5608836e-07 -3.3601357e-06 -7.7312561e-06 -13.470119 0 1636434 -13.470119 -13.470119 8.1104561e-08 2.2892321e-07 -7.4414777e-08 8.8805245e-08 -13.470119 0 Loop time of 7.22679 on 1 procs for 1105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4698669302 -13.470119104 -13.470119104 Force two-norm initial, final = 0.0739956 1.00002e-09 Force max component initial, final = 0.0692049 7.42728e-10 Final line search alpha, max atom move = 0.5 3.71364e-10 Iterations, force evaluations = 1105 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9977 | 6.9977 | 6.9977 | 0.0 | 96.83 Neigh | 0.017096 | 0.017096 | 0.017096 | 0.0 | 0.24 Comm | 0.053279 | 0.053279 | 0.053279 | 0.0 | 0.74 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.02 Other | | 0.1572 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1636434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636434 -13.466361 -13.466361 5.77299 -3.2370094 3.948299 16.60768 -13.466361 0 1636500 -13.466513 -13.466513 0.04869156 0.38617451 0.66489186 -0.90499169 -13.466513 0 1636600 -13.466516 -13.466516 0.049469423 0.061415623 0.013389657 0.073602989 -13.466516 0 1636700 -13.466516 -13.466516 0.0035384612 0.0050915434 -0.039025772 0.044549612 -13.466516 0 1636800 -13.466516 -13.466516 -0.0010566478 0.014666627 0.0043851844 -0.022221755 -13.466516 0 1636900 -13.466516 -13.466516 0.00079910215 -0.00066386696 3.6553186e-05 0.0030246202 -13.466516 0 1637000 -13.466516 -13.466516 -0.0007622196 -0.0014190827 -0.0018372546 0.0009696786 -13.466516 0 1637100 -13.466516 -13.466516 -0.0012931594 -0.00081778574 -0.00083551517 -0.0022261773 -13.466516 0 1637191 -13.466516 -13.466516 1.0240912e-05 -7.3639393e-06 4.3439645e-05 -5.3529696e-06 -13.466516 0 Loop time of 4.85212 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4663605401 -13.4665157014 -13.4665157014 Force two-norm initial, final = 0.0574898 2.36112e-07 Force max component initial, final = 0.0538789 1.40952e-07 Final line search alpha, max atom move = 0.5 7.04759e-08 Iterations, force evaluations = 757 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6984 | 4.6984 | 4.6984 | 0.0 | 96.83 Neigh | 0.0098569 | 0.0098569 | 0.0098569 | 0.0 | 0.20 Comm | 0.03641 | 0.03641 | 0.03641 | 0.0 | 0.75 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.02 Other | | 0.1065 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1637191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637191 -13.463917 -13.463917 4.1450382 -2.0382663 2.6987417 11.774639 -13.463917 0 1637200 -13.46397 -13.46397 1.604397 2.9289544 0.15792759 1.7263091 -13.46397 0 1637300 -13.463994 -13.463994 0.0084060695 0.014281616 -0.030694382 0.041630974 -13.463994 0 1637400 -13.463994 -13.463994 -0.0032428041 -0.014923611 0.016699771 -0.011504573 -13.463994 0 1637500 -13.463994 -13.463994 -2.3562404e-05 -8.6714259e-05 0.00039626194 -0.00038023489 -13.463994 0 1637546 -13.463994 -13.463994 -7.6626477e-08 -1.1284042e-06 2.1931306e-06 -1.2946058e-06 -13.463994 0 Loop time of 2.33869 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4639172296 -13.4639942179 -13.4639942179 Force two-norm initial, final = 0.0405235 3.40736e-07 Force max component initial, final = 0.0382071 7.27476e-08 Final line search alpha, max atom move = 0.5 3.63738e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2571 | 2.2571 | 2.2571 | 0.0 | 96.51 Neigh | 0.011881 | 0.011881 | 0.011881 | 0.0 | 0.51 Comm | 0.018037 | 0.018037 | 0.018037 | 0.0 | 0.77 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.02 Other | | 0.05122 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1637546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637546 -13.462586 -13.462586 2.1941672 -1.3906288 1.4664842 6.5066462 -13.462586 0 1637600 -13.462609 -13.462609 -0.54385445 -0.90640792 -0.34854821 -0.37660722 -13.462609 0 1637700 -13.462609 -13.462609 -0.014315429 -0.011893389 -0.0585493 0.027496402 -13.462609 0 1637800 -13.462609 -13.462609 0.0091898756 0.014149788 0.020783169 -0.0073633298 -13.462609 0 1637900 -13.462609 -13.462609 -0.00060887648 -0.00060620113 -0.0005895598 -0.00063086852 -13.462609 0 1638000 -13.462609 -13.462609 -0.0010464367 -0.00228988 -0.0012593109 0.00040988089 -13.462609 0 1638100 -13.462609 -13.462609 1.2806177e-05 3.2472415e-06 -2.8476374e-05 6.3647664e-05 -13.462609 0 1638200 -13.462609 -13.462609 9.7517881e-07 2.1994816e-06 5.3168786e-07 1.9436693e-07 -13.462609 0 1638211 -13.462609 -13.462609 3.7948097e-07 -3.9823781e-07 1.1442539e-07 1.4222553e-06 -13.462609 0 Loop time of 4.24493 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4625858902 -13.4626094746 -13.4626094746 Force two-norm initial, final = 0.0225211 7.56671e-09 Force max component initial, final = 0.0211162 4.61566e-09 Final line search alpha, max atom move = 1 4.61566e-09 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1114 | 4.1114 | 4.1114 | 0.0 | 96.85 Neigh | 0.0072238 | 0.0072238 | 0.0072238 | 0.0 | 0.17 Comm | 0.031911 | 0.031911 | 0.031911 | 0.0 | 0.75 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.02 Other | | 0.09353 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1638211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638211 -13.462387 -13.462387 0.34059333 -0.3909034 0.33815055 1.0745328 -13.462387 0 1638300 -13.462388 -13.462388 -0.00079311208 -0.014812115 0.03620258 -0.023769801 -13.462388 0 1638400 -13.462388 -13.462388 0.00084231555 0.0020359722 0.00087085822 -0.00037988377 -13.462388 0 1638500 -13.462388 -13.462388 0.0023358489 0.0018820401 0.0022266548 0.0028988519 -13.462388 0 1638544 -13.462388 -13.462388 0.0011265561 0.0014420343 0.00055267756 0.0013849564 -13.462388 0 Loop time of 2.16651 on 1 procs for 333 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4623872449 -13.4623879141 -13.4623879141 Force two-norm initial, final = 0.00393646 6.74951e-06 Force max component initial, final = 0.0034875 4.68035e-06 Final line search alpha, max atom move = 1 4.68035e-06 Iterations, force evaluations = 333 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.102 | 2.102 | 2.102 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 0.75 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.02 Other | | 0.04792 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638544 -13.463316 -13.463316 -1.3631575 1.0158123 -0.92895291 -4.1763317 -13.463316 0 1638600 -13.463326 -13.463326 0.011090678 0.08014395 -0.051374 0.0045020824 -13.463326 0 1638700 -13.463326 -13.463326 -0.050386346 0.015274921 -0.12156667 -0.044867294 -13.463326 0 1638800 -13.463326 -13.463326 0.0060367455 0.021276288 -0.016695206 0.013529154 -13.463326 0 1638900 -13.463326 -13.463326 -0.00079599041 0.0062382644 -0.012491982 0.0038657462 -13.463326 0 1639000 -13.463326 -13.463326 -0.0007295635 -0.00013090071 -0.0028318596 0.00077406979 -13.463326 0 1639100 -13.463326 -13.463326 0.00077905328 0.0021778327 -0.00036042991 0.00051975709 -13.463326 0 1639200 -13.463326 -13.463326 -0.00040297863 -0.00050943765 -0.000885597 0.00018609875 -13.463326 0 1639256 -13.463326 -13.463326 -9.9561189e-06 -6.2077664e-06 -8.0385192e-06 -1.5622071e-05 -13.463326 0 Loop time of 4.62611 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4633160743 -13.4633260435 -13.4633260435 Force two-norm initial, final = 0.0145335 4.02422e-07 Force max component initial, final = 0.0135549 1.05181e-07 Final line search alpha, max atom move = 0.5 5.25907e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4859 | 4.4859 | 4.4859 | 0.0 | 96.97 Neigh | 0.0033803 | 0.0033803 | 0.0033803 | 0.0 | 0.07 Comm | 0.034313 | 0.034313 | 0.034313 | 0.0 | 0.74 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.02 Other | | 0.1016 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 1639256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639256 -13.465367 -13.465367 -3.2436956 1.6613354 -2.1026418 -9.2897803 -13.465367 0 1639300 -13.465416 -13.465416 -0.021573602 0.054977933 0.024278303 -0.14397704 -13.465416 0 1639400 -13.465418 -13.465418 -0.013597066 0.028240276 -0.045343691 -0.023687782 -13.465418 0 1639500 -13.465418 -13.465418 -0.00049502372 0.00026585036 -0.0012583559 -0.00049256564 -13.465418 0 1639557 -13.465418 -13.465418 -0.00011581284 -0.00017728526 1.5340578e-05 -0.00018549384 -13.465418 0 Loop time of 2.07969 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4653671487 -13.4654176351 -13.4654176351 Force two-norm initial, final = 0.0319676 2.30534e-06 Force max component initial, final = 0.0301497 6.02021e-07 Final line search alpha, max atom move = 0.5 3.01011e-07 Iterations, force evaluations = 301 601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0062 | 2.0062 | 2.0062 | 0.0 | 96.47 Neigh | 0.011609 | 0.011609 | 0.011609 | 0.0 | 0.56 Comm | 0.015842 | 0.015842 | 0.015842 | 0.0 | 0.76 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.02 Other | | 0.0456 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 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 : 1639557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639557 -13.468506 -13.468506 -4.82837 2.4847477 -3.2137129 -13.756145 -13.468506 0 1639600 -13.468615 -13.468615 -0.1979042 -0.078898779 -0.068067774 -0.44674605 -13.468615 0 1639700 -13.46862 -13.46862 0.1420548 0.041699602 0.57069072 -0.18622592 -13.46862 0 1639800 -13.468621 -13.468621 0.08424029 0.31077532 -0.044363636 -0.013690814 -13.468621 0 1639900 -13.468621 -13.468621 0.0029579063 -0.07665239 0.080738557 0.0047875519 -13.468621 0 1640000 -13.468622 -13.468622 -0.02594336 -0.03354998 -0.024551809 -0.01972829 -13.468622 0 1640100 -13.468622 -13.468622 -0.00055321341 -0.0017850828 -0.00093854549 0.0010639881 -13.468622 0 1640200 -13.468622 -13.468622 -0.00029043622 0.0013606642 -0.0017144476 -0.00051752519 -13.468622 0 1640263 -13.468622 -13.468622 -5.2289334e-07 2.9697877e-06 1.8364701e-05 -2.2903169e-05 -13.468622 0 Loop time of 4.56297 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4685063989 -13.4686217455 -13.4686217455 Force two-norm initial, final = 0.0474512 6.37077e-07 Force max component initial, final = 0.0446398 1.41418e-07 Final line search alpha, max atom move = 0.5 7.07089e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4106 | 4.4106 | 4.4106 | 0.0 | 96.66 Neigh | 0.017883 | 0.017883 | 0.017883 | 0.0 | 0.39 Comm | 0.034462 | 0.034462 | 0.034462 | 0.0 | 0.76 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.02 Other | | 0.09906 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640263 -13.47265 -13.47265 -6.3570305 3.4776263 -4.3279552 -18.220762 -13.47265 0 1640300 -13.472834 -13.472834 5.4658778 4.2007153 5.2981319 6.8987861 -13.472834 0 1640400 -13.47285 -13.47285 0.15304088 0.040201621 0.1833829 0.23553811 -13.47285 0 1640500 -13.47285 -13.47285 0.0058334168 0.015694391 0.024199279 -0.022393419 -13.47285 0 1640600 -13.47285 -13.47285 -0.023948434 -0.027050518 0.0028753963 -0.047670181 -13.47285 0 1640700 -13.47285 -13.47285 -0.00058582466 -0.0031853007 0.00012597133 0.0013018554 -13.47285 0 1640800 -13.47285 -13.47285 0.0057466193 0.003719031 0.0084115582 0.0051092687 -13.47285 0 1640900 -13.47285 -13.47285 -5.5604344e-05 -2.1853466e-05 0.00014908947 -0.00029404904 -13.47285 0 1641000 -13.47285 -13.47285 2.898305e-05 3.9108684e-05 3.0069502e-05 1.7770963e-05 -13.47285 0 1641008 -13.47285 -13.47285 8.6159703e-06 3.49798e-07 -2.6311656e-06 2.8129278e-05 -13.47285 0 Loop time of 4.86665 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 = -13.4726496978 -13.4728497186 -13.4728497186 Force two-norm initial, final = 0.0629608 1.11004e-07 Force max component initial, final = 0.0591173 9.12681e-08 Final line search alpha, max atom move = 1 9.12681e-08 Iterations, force evaluations = 745 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7056 | 4.7056 | 4.7056 | 0.0 | 96.69 Neigh | 0.017496 | 0.017496 | 0.017496 | 0.0 | 0.36 Comm | 0.036405 | 0.036405 | 0.036405 | 0.0 | 0.75 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.02 Other | | 0.106 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 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 : 1641008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641008 -13.477637 -13.477637 -7.5013605 4.3764517 -5.4134227 -21.46711 -13.477637 0 1641100 -13.477908 -13.477908 0.026980217 -0.77061779 0.16972793 0.68183051 -13.477908 0 1641200 -13.477921 -13.477921 0.0060319032 0.00049439061 0.0090602142 0.0085411047 -13.477921 0 1641300 -13.477921 -13.477921 0.036125088 0.05705547 0.010289721 0.041030072 -13.477921 0 1641400 -13.477921 -13.477921 -0.00064537337 -0.00079478952 -0.00076486103 -0.00037646955 -13.477921 0 1641500 -13.477921 -13.477921 -1.5974147e-05 8.3659902e-07 1.8103855e-06 -5.0569426e-05 -13.477921 0 1641600 -13.477921 -13.477921 1.8496697e-05 2.3679352e-05 2.7717174e-05 4.0935655e-06 -13.477921 0 1641700 -13.477921 -13.477921 2.6451873e-06 -2.9928346e-06 -8.6370683e-07 1.1792103e-05 -13.477921 0 1641714 -13.477921 -13.477921 3.017732e-09 6.5745429e-08 -6.5973201e-08 9.2809681e-09 -13.477921 0 Loop time of 4.69694 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4776368948 -13.4779207057 -13.4779207057 Force two-norm initial, final = 0.0745818 1.26995e-09 Force max component initial, final = 0.0696339 3.26043e-10 Final line search alpha, max atom move = 0.5 1.63021e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5394 | 4.5394 | 4.5394 | 0.0 | 96.65 Neigh | 0.017931 | 0.017931 | 0.017931 | 0.0 | 0.38 Comm | 0.035713 | 0.035713 | 0.035713 | 0.0 | 0.76 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.02 Other | | 0.103 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 1641714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641714 -13.483162 -13.483162 -8.3080428 5.0835188 -6.5584156 -23.449232 -13.483162 0 1641800 -13.483497 -13.483497 0.091987617 -0.03679587 0.090809552 0.22194917 -13.483497 0 1641900 -13.483503 -13.483503 -0.027594014 0.071678376 -0.088082523 -0.066377894 -13.483503 0 1642000 -13.483504 -13.483504 -0.020621738 -0.041641373 -0.026320724 0.0060968844 -13.483504 0 1642100 -13.483504 -13.483504 -0.00033919704 0.021267387 -0.0056547077 -0.016630271 -13.483504 0 1642200 -13.483504 -13.483504 0.0036374568 0.0019042091 0.0026284002 0.006379761 -13.483504 0 1642300 -13.483504 -13.483504 -0.0002070434 -0.00044105163 -6.305514e-05 -0.00011702343 -13.483504 0 1642400 -13.483504 -13.483504 -1.5317797e-05 0.00064883965 -0.00024385157 -0.00045094147 -13.483504 0 1642420 -13.483504 -13.483504 1.8430445e-07 -5.2173137e-07 1.8824335e-07 8.8640137e-07 -13.483504 0 Loop time of 4.66554 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4831621695 -13.4835039346 -13.4835039346 Force two-norm initial, final = 0.0821567 2.44678e-07 Force max component initial, final = 0.0760425 5.20573e-08 Final line search alpha, max atom move = 0.5 2.60286e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4955 | 4.4955 | 4.4955 | 0.0 | 96.35 Neigh | 0.030703 | 0.030703 | 0.030703 | 0.0 | 0.66 Comm | 0.036006 | 0.036006 | 0.036006 | 0.0 | 0.77 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.02 Other | | 0.1024 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 1642420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642420 -13.488682 -13.488682 -8.0422088 6.1521882 -7.2365155 -23.042299 -13.488682 0 1642500 -13.489008 -13.489008 -0.056025963 -0.11040505 -0.05951546 0.0018426244 -13.489008 0 1642600 -13.489014 -13.489014 -0.0040391931 0.0058722433 -0.0063814217 -0.011608401 -13.489014 0 1642700 -13.489014 -13.489014 -0.0015625272 -0.00070966563 -0.00095304543 -0.0030248706 -13.489014 0 1642800 -13.489014 -13.489014 2.4146054e-05 -0.00013336584 -0.00010272286 0.00030852686 -13.489014 0 1642900 -13.489014 -13.489014 -0.00033201563 -0.00018776608 -0.00019068372 -0.00061759707 -13.489014 0 1643000 -13.489014 -13.489014 0.00023363537 0.00029602456 0.00027602737 0.00012885418 -13.489014 0 1643100 -13.489014 -13.489014 -6.7128535e-05 -0.00019206973 -0.00018849605 0.00017918017 -13.489014 0 1643200 -13.489014 -13.489014 8.6039027e-06 5.6852972e-05 -4.1790173e-05 1.0748909e-05 -13.489014 0 1643300 -13.489014 -13.489014 1.5794185e-05 9.2005099e-06 1.9206883e-05 1.8975162e-05 -13.489014 0 1643400 -13.489014 -13.489014 7.1348265e-06 3.3703031e-05 -2.0251576e-05 7.953024e-06 -13.489014 0 1643487 -13.489014 -13.489014 -2.5609655e-08 1.1568191e-07 -1.3737638e-07 -5.5134493e-08 -13.489014 0 Loop time of 6.92003 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.488681876 -13.4890138193 -13.4890138193 Force two-norm initial, final = 0.0822447 6.40997e-09 Force max component initial, final = 0.0747007 1.5234e-09 Final line search alpha, max atom move = 0.5 7.61702e-10 Iterations, force evaluations = 1067 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6852 | 6.6852 | 6.6852 | 0.0 | 96.61 Neigh | 0.029289 | 0.029289 | 0.029289 | 0.0 | 0.42 Comm | 0.052756 | 0.052756 | 0.052756 | 0.0 | 0.76 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.02 Other | | 0.1513 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643487 -13.493307 -13.493307 -6.4889256 6.9843626 -7.7698978 -18.681242 -13.493307 0 1643500 -13.493492 -13.493492 -1.4665783 -2.5576868 0.50783726 -2.3498852 -13.493492 0 1643600 -13.49353 -13.49353 0.3600472 0.22908137 0.34055927 0.51050095 -13.49353 0 1643700 -13.493531 -13.493531 -0.058063963 0.11800628 -0.30345224 0.01125407 -13.493531 0 1643800 -13.493532 -13.493532 -0.013571647 0.19052236 -0.13759029 -0.093647013 -13.493532 0 1643900 -13.493533 -13.493533 0.0081664994 0.0072860463 -0.0070009878 0.02421444 -13.493533 0 1644000 -13.493533 -13.493533 -0.010796481 -0.015734778 -0.0093303672 -0.0073242964 -13.493533 0 1644100 -13.493533 -13.493533 0.00012868592 0.0014148059 0.0007477432 -0.0017764913 -13.493533 0 1644193 -13.493533 -13.493533 -3.6712691e-07 -1.200622e-05 7.6552088e-06 3.24963e-06 -13.493533 0 Loop time of 4.61367 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4933069159 -13.4935330944 -13.4935330944 Force two-norm initial, final = 0.0705304 9.5889e-07 Force max component initial, final = 0.0605457 2.29977e-07 Final line search alpha, max atom move = 0.5 1.14989e-07 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.456 | 4.456 | 4.456 | 0.0 | 96.58 Neigh | 0.020593 | 0.020593 | 0.020593 | 0.0 | 0.45 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 0.76 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.02 Other | | 0.101 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1644193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644193 -13.495829 -13.495829 -3.5621369 7.4676261 -7.7440383 -10.409999 -13.495829 0 1644200 -13.495877 -13.495877 1.1702976 1.9123715 -0.29764776 1.8961691 -13.495877 0 1644300 -13.495897 -13.495897 0.18956138 0.019376304 0.29759202 0.25171582 -13.495897 0 1644400 -13.495898 -13.495898 0.12125337 -0.0078107141 0.13606414 0.23550667 -13.495898 0 1644500 -13.495898 -13.495898 -0.0099838776 0.13549573 -0.18097832 0.015530952 -13.495898 0 1644600 -13.495899 -13.495899 0.0033106961 -0.007956726 -0.0047951267 0.022683941 -13.495899 0 1644700 -13.495899 -13.495899 -0.0015714402 -0.0024629087 -0.0025749105 0.00032349876 -13.495899 0 1644800 -13.495899 -13.495899 -0.005017445 -0.0061742249 -0.0041510039 -0.0047271062 -13.495899 0 1644900 -13.495899 -13.495899 -1.3123327e-05 0.00074281643 -0.00072781093 -5.4375472e-05 -13.495899 0 1645000 -13.495899 -13.495899 5.0848934e-05 7.2869827e-05 6.856388e-05 1.1113095e-05 -13.495899 0 1645100 -13.495899 -13.495899 -2.1992191e-05 8.8566001e-06 3.9907026e-06 -7.8823875e-05 -13.495899 0 1645198 -13.495899 -13.495899 8.7733504e-07 1.1662888e-06 1.2948777e-06 1.7083861e-07 -13.495899 0 Loop time of 6.58102 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4958289039 -13.4958985869 -13.4958985869 Force two-norm initial, final = 0.0489993 5.70461e-09 Force max component initial, final = 0.0337313 4.19598e-09 Final line search alpha, max atom move = 1 4.19598e-09 Iterations, force evaluations = 1005 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3727 | 6.3727 | 6.3727 | 0.0 | 96.83 Neigh | 0.013954 | 0.013954 | 0.013954 | 0.0 | 0.21 Comm | 0.049155 | 0.049155 | 0.049155 | 0.0 | 0.75 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.02 Other | | 0.1439 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 1645198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645198 -13.495033 -13.495033 1.4143333 7.7961224 -6.918521 3.3653985 -13.495033 0 1645200 -13.495037 -13.495037 0.076895581 0.35615453 0.0089936084 -0.13446139 -13.495037 0 1645300 -13.495043 -13.495043 -0.0020580059 -0.0022419248 0.0014443717 -0.0053764645 -13.495043 0 1645400 -13.495043 -13.495043 0.0048465592 -0.0018438072 0.0091702296 0.0072132552 -13.495043 0 1645500 -13.495043 -13.495043 -0.00025133951 -0.0021497371 -0.0054699855 0.0068657041 -13.495043 0 1645600 -13.495043 -13.495043 0.002827614 0.0047826696 0.0046881097 -0.00098793728 -13.495043 0 1645640 -13.495043 -13.495043 1.0400844e-05 -2.2915622e-05 0.00022355202 -0.00016943386 -13.495043 0 Loop time of 2.89178 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4950327689 -13.4950433248 -13.4950433248 Force two-norm initial, final = 0.0355625 1.44689e-06 Force max component initial, final = 0.0252587 7.24437e-07 Final line search alpha, max atom move = 1 7.24437e-07 Iterations, force evaluations = 442 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.802 | 2.802 | 2.802 | 0.0 | 96.90 Neigh | 0.0034912 | 0.0034912 | 0.0034912 | 0.0 | 0.12 Comm | 0.021342 | 0.021342 | 0.021342 | 0.0 | 0.74 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.02 Other | | 0.06435 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 1645640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645640 -13.490349 -13.490349 7.1762292 7.2308873 -5.4323357 19.730136 -13.490349 0 1645700 -13.490562 -13.490562 0.15505424 0.14739179 0.20152303 0.11624788 -13.490562 0 1645800 -13.490572 -13.490572 -0.24075599 -0.37767476 -0.26967514 -0.074918073 -13.490572 0 1645900 -13.490572 -13.490572 -0.12699916 -0.080574272 -0.2035376 -0.096885603 -13.490572 0 1646000 -13.490572 -13.490572 -0.018941689 -0.021353469 -0.02161384 -0.013857758 -13.490572 0 1646100 -13.490572 -13.490572 -0.0033167887 -0.0091600556 -0.0040300033 0.0032396928 -13.490572 0 1646200 -13.490572 -13.490572 -0.0074327364 0.0010831052 -0.023716578 0.00033526378 -13.490572 0 1646300 -13.490572 -13.490572 -0.00052260706 -0.00029469789 -0.00082735078 -0.00044577251 -13.490572 0 1646347 -13.490572 -13.490572 0.00011915345 0.00011781721 0.00011915662 0.00012048651 -13.490572 0 Loop time of 4.57527 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4903485088 -13.4905722934 -13.4905722934 Force two-norm initial, final = 0.0716205 8.38463e-07 Force max component initial, final = 0.0639264 3.9036e-07 Final line search alpha, max atom move = 0.5 1.9518e-07 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4183 | 4.4183 | 4.4183 | 0.0 | 96.57 Neigh | 0.022428 | 0.022428 | 0.022428 | 0.0 | 0.49 Comm | 0.034477 | 0.034477 | 0.034477 | 0.0 | 0.75 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.02 Other | | 0.09913 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1646347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646347 -13.482395 -13.482395 12.695947 6.0252885 -3.5570876 35.61964 -13.482395 0 1646400 -13.483041 -13.483041 -1.0456576 -6.8675468 0.2401566 3.4904175 -13.483041 0 1646500 -13.483065 -13.483065 -0.00017216742 0.066677985 -0.25099457 0.18380008 -13.483065 0 1646600 -13.483066 -13.483066 -0.030821898 -0.02185583 -0.024121996 -0.046487869 -13.483066 0 1646700 -13.483066 -13.483066 -0.046336726 -0.008521983 -0.070738624 -0.059749571 -13.483066 0 1646800 -13.483066 -13.483066 0.0064454167 0.0015134008 0.013806178 0.0040166714 -13.483066 0 1646853 -13.483066 -13.483066 0.00073473935 4.2839608e-05 0.0013072845 0.0008540939 -13.483066 0 Loop time of 3.34801 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.482394893 -13.4830657074 -13.4830657074 Force two-norm initial, final = 0.120078 5.23315e-06 Force max component initial, final = 0.115434 4.23846e-06 Final line search alpha, max atom move = 1 4.23846e-06 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2258 | 3.2258 | 3.2258 | 0.0 | 96.35 Neigh | 0.023683 | 0.023683 | 0.023683 | 0.0 | 0.71 Comm | 0.025692 | 0.025692 | 0.025692 | 0.0 | 0.77 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.02 Other | | 0.07222 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 1646853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646853 -13.472602 -13.472602 15.990192 3.8230435 -1.977135 46.124668 -13.472602 0 1646900 -13.473645 -13.473645 0.22570145 -0.59817519 -2.6388233 3.9141028 -13.473645 0 1647000 -13.473685 -13.473685 -1.2264185 -0.99953308 -1.1676381 -1.5120845 -13.473685 0 1647100 -13.473688 -13.473688 -0.024120293 -0.0095376297 -0.043308296 -0.019514953 -13.473688 0 1647200 -13.473688 -13.473688 -0.018852375 -0.021473054 -0.024277163 -0.010806907 -13.473688 0 1647300 -13.473688 -13.473688 0.00086624072 0.0082463713 0.00027451988 -0.005922169 -13.473688 0 1647400 -13.473688 -13.473688 9.6316403e-05 0.00016257707 0.00012598765 3.844907e-07 -13.473688 0 1647500 -13.473688 -13.473688 3.064623e-05 2.0518342e-05 5.1574343e-05 1.9846006e-05 -13.473688 0 1647559 -13.473688 -13.473688 1.5210775e-08 -2.5170358e-07 8.636336e-08 2.1097254e-07 -13.473688 0 Loop time of 4.54191 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4726023981 -13.4736881658 -13.4736881658 Force two-norm initial, final = 0.153385 5.17746e-08 Force max component initial, final = 0.149536 1.42019e-08 Final line search alpha, max atom move = 0.5 7.10097e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3735 | 4.3735 | 4.3735 | 0.0 | 96.29 Neigh | 0.032429 | 0.032429 | 0.032429 | 0.0 | 0.71 Comm | 0.035501 | 0.035501 | 0.035501 | 0.0 | 0.78 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.02 Other | | 0.09956 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647559 -13.462354 -13.462354 17.646179 2.0495118 -0.7031505 51.592175 -13.462354 0 1647600 -13.463602 -13.463602 2.0324482 -4.7388445 3.5998639 7.2363254 -13.463602 0 1647700 -13.463651 -13.463651 0.014591847 0.041631504 0.040604907 -0.03846087 -13.463651 0 1647800 -13.463655 -13.463655 -0.028779787 -0.07869461 -0.060188372 0.052543621 -13.463655 0 1647900 -13.463655 -13.463655 -0.003728771 -0.012874891 -0.0061353732 0.0078239514 -13.463655 0 1648000 -13.463655 -13.463655 0.0016680256 0.0068973017 -0.0011527989 -0.00074042615 -13.463655 0 1648100 -13.463655 -13.463655 -0.0014572854 -0.0024996544 -0.00040314618 -0.0014690555 -13.463655 0 1648200 -13.463655 -13.463655 0.0013469708 0.0037850014 0.0024089341 -0.002153023 -13.463655 0 1648300 -13.463655 -13.463655 0.0028622412 0.0022105739 0.003096794 0.0032793556 -13.463655 0 1648400 -13.463655 -13.463655 0.00016538823 -0.00042942105 0.00027349882 0.00065208691 -13.463655 0 1648500 -13.463655 -13.463655 -0.00010144129 5.0229258e-05 -0.00027505563 -7.9497498e-05 -13.463655 0 1648600 -13.463655 -13.463655 -9.5940376e-07 -1.3307095e-06 -5.8686137e-07 -9.6064041e-07 -13.463655 0 1648616 -13.463655 -13.463655 7.5018982e-11 -1.989313e-09 7.1077485e-09 -4.8933786e-09 -13.463655 0 Loop time of 6.86578 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4623542114 -13.4636551496 -13.4636551496 Force two-norm initial, final = 0.170958 1.03009e-09 Force max component initial, final = 0.167344 2.09258e-10 Final line search alpha, max atom move = 0.5 1.04629e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6358 | 6.6358 | 6.6358 | 0.0 | 96.65 Neigh | 0.025961 | 0.025961 | 0.025961 | 0.0 | 0.38 Comm | 0.051972 | 0.051972 | 0.051972 | 0.0 | 0.76 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.02 Other | | 0.1506 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648616 -13.452563 -13.452563 17.289776 -0.091073446 0.028857346 51.931544 -13.452563 0 1648700 -13.453836 -13.453836 -0.1309115 -0.25357396 -0.016018377 -0.12314217 -13.453836 0 1648800 -13.453847 -13.453847 -0.17548311 -0.13349841 -0.16133255 -0.23161838 -13.453847 0 1648900 -13.453848 -13.453848 -0.22015407 -0.27041632 -0.14731272 -0.24273316 -13.453848 0 1649000 -13.45385 -13.45385 0.060101306 -0.33724396 0.37584989 0.14169799 -13.45385 0 1649100 -13.453851 -13.453851 -0.01235142 -0.11780205 0.014336784 0.066411004 -13.453851 0 1649200 -13.453851 -13.453851 0.050278582 0.0362787 0.094258903 0.020298145 -13.453851 0 1649300 -13.453851 -13.453851 -0.020635713 -0.005490705 -0.030572607 -0.025843826 -13.453851 0 1649400 -13.453851 -13.453851 0.00083779492 -0.00051284007 0.0014148854 0.0016113394 -13.453851 0 1649500 -13.453851 -13.453851 3.6863082e-06 0.00026103349 -0.00018189761 -6.8076953e-05 -13.453851 0 1649600 -13.453851 -13.453851 -2.3810955e-07 -5.0907085e-07 6.2520865e-08 -2.6777865e-07 -13.453851 0 1649700 -13.453851 -13.453851 5.0114435e-10 -9.1148692e-10 -6.4520529e-10 3.0601253e-09 -13.453851 0 1649787 -13.453851 -13.453851 4.829243e-10 4.4735873e-10 5.4079757e-10 4.606166e-10 -13.453851 0 Loop time of 7.63022 on 1 procs for 1171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4525625278 -13.453851462 -13.453851462 Force two-norm initial, final = 0.17193 2.77671e-12 Force max component initial, final = 0.168539 1.75602e-12 Final line search alpha, max atom move = 1 1.75602e-12 Iterations, force evaluations = 1171 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3721 | 7.3721 | 7.3721 | 0.0 | 96.62 Neigh | 0.031089 | 0.031089 | 0.031089 | 0.0 | 0.41 Comm | 0.058222 | 0.058222 | 0.058222 | 0.0 | 0.76 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.02 Other | | 0.1672 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 1649787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649787 -13.443677 -13.443677 15.993678 -1.4442101 0.34413844 49.081104 -13.443677 0 1649800 -13.444594 -13.444594 0.38793218 0.93355259 0.99062844 -0.76038449 -13.444594 0 1649900 -13.444788 -13.444788 0.93511218 1.2019927 1.2009054 0.40243852 -13.444788 0 1650000 -13.444812 -13.444812 0.094488975 0.010550012 0.12771443 0.14520248 -13.444812 0 1650100 -13.444813 -13.444813 0.1091242 0.22048759 -0.012035953 0.11892097 -13.444813 0 1650200 -13.444813 -13.444813 -0.0031178251 -0.008046803 0.0029779937 -0.004284666 -13.444813 0 1650300 -13.444813 -13.444813 -0.0021711693 -0.0024458815 -0.0065530201 0.0024853937 -13.444813 0 1650400 -13.444813 -13.444813 0.00929215 0.015179217 0.00061030641 0.012086926 -13.444813 0 1650500 -13.444813 -13.444813 -0.021314509 -0.019780739 -0.02394013 -0.020222657 -13.444813 0 1650600 -13.444813 -13.444813 0.00092630781 0.0001708243 -0.0014498269 0.004057926 -13.444813 0 1650700 -13.444813 -13.444813 0.00022850251 0.00070565667 0.0001913711 -0.00021152025 -13.444813 0 1650800 -13.444813 -13.444813 -6.4416539e-05 -4.809823e-05 -2.4731378e-05 -0.00012042001 -13.444813 0 1650844 -13.444813 -13.444813 -1.7172211e-07 -2.697147e-07 -1.390506e-07 -1.0640104e-07 -13.444813 0 Loop time of 6.83702 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4436772192 -13.4448132234 -13.4448132234 Force two-norm initial, final = 0.162553 4.595e-08 Force max component initial, final = 0.15938 1.14759e-08 Final line search alpha, max atom move = 0.5 5.73796e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5954 | 6.5954 | 6.5954 | 0.0 | 96.47 Neigh | 0.03753 | 0.03753 | 0.03753 | 0.0 | 0.55 Comm | 0.052759 | 0.052759 | 0.052759 | 0.0 | 0.77 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.02 Other | | 0.1499 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1650844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650844 -13.435884 -13.435884 14.400389 -1.6241951 0.48767365 44.337687 -13.435884 0 1650900 -13.436781 -13.436781 0.0021081724 -0.1058369 -0.15180842 0.26396984 -13.436781 0 1651000 -13.436811 -13.436811 -0.029622687 0.088508677 -0.032111042 -0.14526569 -13.436811 0 1651100 -13.436811 -13.436811 -0.039946548 -0.029606169 -0.062757507 -0.027475967 -13.436811 0 1651200 -13.436811 -13.436811 0.01520168 0.039839252 0.0036539388 0.0021118472 -13.436811 0 1651300 -13.436811 -13.436811 -0.00086440004 -0.0026685737 -0.0010850879 0.0011604614 -13.436811 0 1651400 -13.436811 -13.436811 4.6272425e-05 9.090896e-05 5.1778768e-05 -3.8704527e-06 -13.436811 0 1651500 -13.436811 -13.436811 -3.0405532e-07 -1.552279e-07 -4.1234577e-07 -3.4459229e-07 -13.436811 0 1651524 -13.436811 -13.436811 -1.4280351e-07 -1.5819522e-07 -1.9626724e-07 -7.394807e-08 -13.436811 0 Loop time of 4.42194 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4358841231 -13.4368109676 -13.4368109676 Force two-norm initial, final = 0.146885 8.61333e-10 Force max component initial, final = 0.144056 6.3798e-10 Final line search alpha, max atom move = 1 6.3798e-10 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2555 | 4.2555 | 4.2555 | 0.0 | 96.24 Neigh | 0.033472 | 0.033472 | 0.033472 | 0.0 | 0.76 Comm | 0.034689 | 0.034689 | 0.034689 | 0.0 | 0.78 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.02 Other | | 0.09735 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1651524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651524 -13.429224 -13.429224 12.269989 -2.2037928 0.54973524 38.464023 -13.429224 0 1651600 -13.429903 -13.429903 0.1250354 1.0630714 -0.40142574 -0.28653948 -13.429903 0 1651700 -13.429923 -13.429923 0.32117022 0.27050055 0.094252018 0.59875808 -13.429923 0 1651800 -13.429925 -13.429925 0.015376883 -0.0032586125 -0.29694647 0.34633574 -13.429925 0 1651900 -13.429927 -13.429927 -0.015817616 -0.074403506 -0.071364843 0.098315501 -13.429927 0 1652000 -13.429927 -13.429927 -0.031778448 -0.038107456 -0.035183299 -0.022044588 -13.429927 0 1652100 -13.429927 -13.429927 -0.0071663135 -0.0023619541 -0.011889749 -0.0072472377 -13.429927 0 1652200 -13.429927 -13.429927 -0.00023971247 -0.00055179437 0.00083560373 -0.0010029468 -13.429927 0 1652300 -13.429927 -13.429927 6.327071e-05 7.2115498e-05 5.2348755e-05 6.5347878e-05 -13.429927 0 1652400 -13.429927 -13.429927 -2.1611686e-05 -2.2539412e-05 -3.7527751e-05 -4.7678958e-06 -13.429927 0 1652500 -13.429927 -13.429927 4.7225571e-08 2.7275121e-07 8.4202835e-08 -2.1527733e-07 -13.429927 0 1652581 -13.429927 -13.429927 -1.5870444e-11 -5.8534028e-10 1.8976067e-10 3.4796827e-10 -13.429927 0 Loop time of 6.85496 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4292235875 -13.4299272484 -13.4299272484 Force two-norm initial, final = 0.127573 2.85698e-11 Force max component initial, final = 0.125037 6.92478e-12 Final line search alpha, max atom move = 0.5 3.46239e-12 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6053 | 6.6053 | 6.6053 | 0.0 | 96.36 Neigh | 0.044817 | 0.044817 | 0.044817 | 0.0 | 0.65 Comm | 0.053622 | 0.053622 | 0.053622 | 0.0 | 0.78 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.02 Other | | 0.1498 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48095 ave 48095 max 48095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48095 Ave neighs/atom = 414.612 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 : 1652581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652581 -13.423664 -13.423664 10.277127 -2.2444206 0.58933185 32.486471 -13.423664 0 1652600 -13.42411 -13.42411 -0.64534744 -1.1882008 -1.1302766 0.382435 -13.42411 0 1652700 -13.424168 -13.424168 -0.273981 -0.26958676 -0.24764212 -0.30471414 -13.424168 0 1652800 -13.424169 -13.424169 -0.050609785 0.042093947 -0.0063042424 -0.18761906 -13.424169 0 1652900 -13.424169 -13.424169 0.013572667 0.018643525 0.014297965 0.0077765115 -13.424169 0 1653000 -13.424169 -13.424169 0.0010048207 0.00099282774 0.00037597257 0.0016456618 -13.424169 0 1653100 -13.424169 -13.424169 -8.0803483e-06 6.8485714e-06 3.9581907e-05 -7.0671523e-05 -13.424169 0 1653128 -13.424169 -13.424169 2.1840456e-05 2.3022854e-05 8.3585981e-06 3.4139916e-05 -13.424169 0 Loop time of 3.57343 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.423664057 -13.4241694192 -13.4241694192 Force two-norm initial, final = 0.107832 1.57085e-07 Force max component initial, final = 0.105654 1.11031e-07 Final line search alpha, max atom move = 1 1.11031e-07 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4395 | 3.4395 | 3.4395 | 0.0 | 96.25 Neigh | 0.028725 | 0.028725 | 0.028725 | 0.0 | 0.80 Comm | 0.027375 | 0.027375 | 0.027375 | 0.0 | 0.77 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.02 Other | | 0.07717 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1653128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653128 -13.419172 -13.419172 8.218191 -2.2114482 0.49951409 26.366507 -13.419172 0 1653200 -13.419505 -13.419505 0.3521141 0.080285335 0.66172957 0.3143274 -13.419505 0 1653300 -13.41951 -13.41951 0.029610997 -0.095273842 0.092146723 0.091960108 -13.41951 0 1653400 -13.41951 -13.41951 0.00038747897 0.0006824281 4.0912622e-05 0.0004390962 -13.41951 0 1653464 -13.41951 -13.41951 0.00088138158 0.00038216958 0.0018779069 0.00038406829 -13.41951 0 Loop time of 2.16166 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4191724786 -13.4195096439 -13.4195096439 Force two-norm initial, final = 0.0876232 6.43671e-06 Force max component initial, final = 0.0857841 6.11161e-06 Final line search alpha, max atom move = 1 6.11161e-06 Iterations, force evaluations = 336 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0769 | 2.0769 | 2.0769 | 0.0 | 96.08 Neigh | 0.020527 | 0.020527 | 0.020527 | 0.0 | 0.95 Comm | 0.016918 | 0.016918 | 0.016918 | 0.0 | 0.78 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.02 Other | | 0.04689 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1653464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653464 -13.415696 -13.415696 6.451775 -1.6242249 0.503006 20.476544 -13.415696 0 1653500 -13.415889 -13.415889 -0.83938367 -0.17661309 -1.0359534 -1.3055845 -13.415889 0 1653600 -13.4159 -13.4159 -0.12046565 -0.10555872 -0.26749719 0.011658968 -13.4159 0 1653700 -13.4159 -13.4159 -0.019099885 -0.027560635 0.067794888 -0.097533909 -13.4159 0 1653800 -13.415901 -13.415901 0.13074991 0.15960445 0.090580163 0.14206511 -13.415901 0 1653900 -13.415902 -13.415902 0.020845845 0.11270482 -0.0066319126 -0.043535376 -13.415902 0 1654000 -13.415902 -13.415902 -0.00050294287 0.0057581664 -0.0045568307 -0.0027101643 -13.415902 0 1654100 -13.415902 -13.415902 -0.00081413743 0.00033291568 -0.0014125462 -0.0013627817 -13.415902 0 1654200 -13.415902 -13.415902 -0.0010403156 0.00029876616 -0.0004160807 -0.0030036324 -13.415902 0 1654300 -13.415902 -13.415902 -0.00032955796 0.00027669037 -0.00069907712 -0.00056628714 -13.415902 0 1654400 -13.415902 -13.415902 -9.3490141e-06 5.8718988e-06 -1.8271321e-05 -1.564762e-05 -13.415902 0 1654500 -13.415902 -13.415902 -1.148386e-05 -4.9177334e-06 -1.7189688e-05 -1.2344158e-05 -13.415902 0 1654600 -13.415902 -13.415902 -1.2004922e-06 -1.6686192e-06 -1.6649991e-06 -2.6785822e-07 -13.415902 0 1654698 -13.415902 -13.415902 -6.4519598e-09 -3.1749242e-09 5.2583748e-09 -2.143933e-08 -13.415902 0 Loop time of 7.90528 on 1 procs for 1234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4156962287 -13.4159018929 -13.4159018929 Force two-norm initial, final = 0.068033 7.52447e-11 Force max component initial, final = 0.0666428 6.97767e-11 Final line search alpha, max atom move = 1 6.97767e-11 Iterations, force evaluations = 1234 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6578 | 7.6578 | 7.6578 | 0.0 | 96.87 Neigh | 0.0142 | 0.0142 | 0.0142 | 0.0 | 0.18 Comm | 0.059346 | 0.059346 | 0.059346 | 0.0 | 0.75 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.02 Other | | 0.1723 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1654698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654698 -13.413201 -13.413201 4.2760086 -1.6678359 0.083577283 14.412284 -13.413201 0 1654700 -13.413207 -13.413207 -0.069197839 0.67063101 0.6505834 -1.5288079 -13.413207 0 1654800 -13.413305 -13.413305 0.11729537 0.1284477 0.20756682 0.015871592 -13.413305 0 1654900 -13.413306 -13.413306 -0.0070435143 -0.082495264 0.032833251 0.028531471 -13.413306 0 1655000 -13.413306 -13.413306 -0.0025769628 -0.00098105029 -0.013294188 0.0065443497 -13.413306 0 1655100 -13.413306 -13.413306 0.012212899 0.0064614913 0.022740505 0.0074367001 -13.413306 0 1655200 -13.413306 -13.413306 -0.00087441055 -0.0020866295 0.001082363 -0.0016189652 -13.413306 0 1655300 -13.413306 -13.413306 -9.9494028e-06 -3.2859733e-05 1.7463631e-05 -1.4452105e-05 -13.413306 0 1655400 -13.413306 -13.413306 4.3599895e-06 1.5562694e-06 7.038919e-06 4.4847803e-06 -13.413306 0 1655404 -13.413306 -13.413306 -5.4033485e-10 -5.1237131e-09 4.0108016e-09 -5.0809299e-10 -13.413306 0 Loop time of 4.54704 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4132008745 -13.4133063656 -13.4133063656 Force two-norm initial, final = 0.0480607 7.55518e-09 Force max component initial, final = 0.0469184 1.60762e-09 Final line search alpha, max atom move = 0.5 8.03809e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4023 | 4.4023 | 4.4023 | 0.0 | 96.82 Neigh | 0.0091732 | 0.0091732 | 0.0091732 | 0.0 | 0.20 Comm | 0.034344 | 0.034344 | 0.034344 | 0.0 | 0.76 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.02 Other | | 0.1002 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1655404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655404 -13.411652 -13.411652 2.9874623 -0.60465275 0.26374049 9.3032991 -13.411652 0 1655500 -13.411694 -13.411694 0.036503699 0.076724262 -0.0022346413 0.035021475 -13.411694 0 1655600 -13.411694 -13.411694 0.024538094 -0.10407569 0.16101788 0.016672089 -13.411694 0 1655700 -13.411695 -13.411695 -0.028036428 -0.099400767 0.0040105106 0.011280972 -13.411695 0 1655800 -13.411695 -13.411695 -0.003312735 -0.0088982358 -0.01184304 0.010803071 -13.411695 0 1655900 -13.411695 -13.411695 0.00030584505 0.00091469018 6.4588632e-05 -6.1743646e-05 -13.411695 0 1656000 -13.411695 -13.411695 7.1295317e-05 9.8835558e-05 7.0294454e-05 4.475594e-05 -13.411695 0 1656100 -13.411695 -13.411695 1.1167344e-06 -5.2824472e-07 3.4724684e-06 4.0597949e-07 -13.411695 0 1656115 -13.411695 -13.411695 2.3499857e-08 1.2816139e-06 2.0581958e-06 -3.2693101e-06 -13.411695 0 Loop time of 4.58262 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4116521909 -13.4116948351 -13.4116948351 Force two-norm initial, final = 0.0308661 1.57818e-08 Force max component initial, final = 0.0302919 1.06451e-08 Final line search alpha, max atom move = 0.5 5.32254e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4368 | 4.4368 | 4.4368 | 0.0 | 96.82 Neigh | 0.0097311 | 0.0097311 | 0.0097311 | 0.0 | 0.21 Comm | 0.034444 | 0.034444 | 0.034444 | 0.0 | 0.75 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.02 Other | | 0.1006 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1656115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656115 -13.411034 -13.411034 1.2405274 -0.14588108 0.12587973 3.7415837 -13.411034 0 1656200 -13.411041 -13.411041 0.003560518 0.0011070383 -0.0012540425 0.010828558 -13.411041 0 1656300 -13.411041 -13.411041 -8.1126228e-05 0.0011548384 0.00096341016 -0.0023616272 -13.411041 0 1656400 -13.411041 -13.411041 8.6511684e-05 0.00025222744 -0.00090009357 0.00090740118 -13.411041 0 1656485 -13.411041 -13.411041 -1.0357421e-07 -2.0901196e-06 -1.7841057e-06 3.5635026e-06 -13.411041 0 Loop time of 2.32609 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4110342561 -13.4110413869 -13.4110413869 Force two-norm initial, final = 0.0124041 2.43892e-08 Force max component initial, final = 0.0121843 1.16044e-08 Final line search alpha, max atom move = 0.5 5.80221e-09 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.253 | 2.253 | 2.253 | 0.0 | 96.86 Neigh | 0.0038831 | 0.0038831 | 0.0038831 | 0.0 | 0.17 Comm | 0.017579 | 0.017579 | 0.017579 | 0.0 | 0.76 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.02 Other | | 0.0511 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656485 -13.411328 -13.411328 -0.55245265 -0.03501251 0.049085253 -1.6714307 -13.411328 0 1656500 -13.411329 -13.411329 -0.0090548023 0.091041486 -0.092476887 -0.025729006 -13.411329 0 1656600 -13.411329 -13.411329 -0.0009473184 -0.00080171139 -0.0012566924 -0.00078355138 -13.411329 0 1656700 -13.411329 -13.411329 -0.0019006834 -0.0053496919 0.0035074582 -0.0038598166 -13.411329 0 1656800 -13.411329 -13.411329 -0.00042892252 0.00031860137 -0.00064672686 -0.00095864208 -13.411329 0 1656840 -13.411329 -13.411329 -6.3665776e-07 -4.963412e-07 -1.3183187e-06 -9.5313357e-08 -13.411329 0 Loop time of 2.26856 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4113279747 -13.4113293029 -13.4113293029 Force two-norm initial, final = 0.00552763 2.15017e-07 Force max component initial, final = 0.00544322 5.65887e-08 Final line search alpha, max atom move = 0.5 2.82944e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1998 | 2.1998 | 2.1998 | 0.0 | 96.97 Neigh | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.07 Comm | 0.016896 | 0.016896 | 0.016896 | 0.0 | 0.74 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.02 Other | | 0.04979 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 1656840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656840 -13.41254 -13.41254 -1.9933952 0.7023645 -0.071395186 -6.6111551 -13.41254 0 1656900 -13.412563 -13.412563 -0.12449917 -0.081488135 -0.33451735 0.04250797 -13.412563 0 1657000 -13.412563 -13.412563 -0.011761797 0.0032815859 -0.02252897 -0.016038007 -13.412563 0 1657100 -13.412563 -13.412563 0.0062159825 0.0082029544 0.0018004148 0.0086445782 -13.412563 0 1657200 -13.412563 -13.412563 0.0005147908 0.00039296496 0.0011525672 -1.1597902e-06 -13.412563 0 1657300 -13.412563 -13.412563 1.6075003e-05 0.00073418021 -0.00031973796 -0.00036621724 -13.412563 0 1657400 -13.412563 -13.412563 -3.6613393e-05 -5.4158079e-07 -2.4978648e-05 -8.4319949e-05 -13.412563 0 1657500 -13.412563 -13.412563 -1.7865795e-06 -3.6118494e-06 -2.2597346e-06 5.1184569e-07 -13.412563 0 1657546 -13.412563 -13.412563 9.8446104e-10 7.2368771e-09 1.0900266e-08 -1.518376e-08 -13.412563 0 Loop time of 4.6608 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4125397826 -13.4125632504 -13.4125632504 Force two-norm initial, final = 0.0220192 1.27571e-10 Force max component initial, final = 0.0215295 4.94466e-11 Final line search alpha, max atom move = 0.5 2.47233e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.518 | 4.518 | 4.518 | 0.0 | 96.94 Neigh | 0.0038931 | 0.0038931 | 0.0038931 | 0.0 | 0.08 Comm | 0.03477 | 0.03477 | 0.03477 | 0.0 | 0.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.02 Other | | 0.1031 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1657546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657546 -13.414687 -13.414687 -3.5852459 1.0381956 -0.14771544 -11.646218 -13.414687 0 1657600 -13.414758 -13.414758 -0.0092978369 -0.22772347 -0.23281176 0.43264172 -13.414758 0 1657700 -13.41476 -13.41476 -0.084178001 -0.072210914 -0.19943309 0.019109996 -13.41476 0 1657800 -13.414761 -13.414761 0.027734159 0.081553895 0.018170539 -0.016521957 -13.414761 0 1657900 -13.414761 -13.414761 -0.00049710049 0.006922429 -0.0015008051 -0.0069129253 -13.414761 0 1658000 -13.414761 -13.414761 -0.0070117271 -0.0043617493 -0.011865998 -0.0048074339 -13.414761 0 1658100 -13.414761 -13.414761 -0.00047601261 -6.5621574e-06 -0.0012691448 -0.0001523309 -13.414761 0 1658200 -13.414761 -13.414761 -2.7914075e-05 -4.5785164e-05 -8.2772915e-06 -2.967977e-05 -13.414761 0 1658257 -13.414761 -13.414761 3.3095024e-08 5.7668745e-06 -2.4934706e-06 -3.1741188e-06 -13.414761 0 Loop time of 4.69217 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4146870203 -13.4147608706 -13.4147608706 Force two-norm initial, final = 0.0387209 3.53398e-08 Force max component initial, final = 0.037923 1.87751e-08 Final line search alpha, max atom move = 0.5 9.38756e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5411 | 4.5411 | 4.5411 | 0.0 | 96.78 Neigh | 0.012937 | 0.012937 | 0.012937 | 0.0 | 0.28 Comm | 0.034894 | 0.034894 | 0.034894 | 0.0 | 0.74 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.02 Other | | 0.1023 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1658257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658257 -13.417796 -13.417796 -5.1279293 1.420841 -0.30520206 -16.499427 -13.417796 0 1658300 -13.41794 -13.41794 0.33681225 -0.46470082 1.1588199 0.3163177 -13.41794 0 1658400 -13.417948 -13.417948 -0.14545778 -0.050048967 -0.091676331 -0.29464804 -13.417948 0 1658500 -13.417948 -13.417948 -0.017963773 -0.0076674268 -0.0082214116 -0.038002481 -13.417948 0 1658600 -13.417948 -13.417948 -0.022100932 -0.018401326 -0.014350886 -0.033550585 -13.417948 0 1658700 -13.417948 -13.417948 -0.020978463 -0.024916529 -0.020111922 -0.017906939 -13.417948 0 1658800 -13.417948 -13.417948 -0.0021483386 -0.0013463046 -0.00010263346 -0.0049960776 -13.417948 0 1658900 -13.417948 -13.417948 9.9852317e-05 0.00047904987 0.00025163741 -0.00043113033 -13.417948 0 1659000 -13.417948 -13.417948 -2.4667886e-05 0.00035974577 -0.00017323794 -0.00026051148 -13.417948 0 1659085 -13.417948 -13.417948 -3.0360836e-06 -1.6324797e-06 4.7914472e-06 -1.2267218e-05 -13.417948 0 Loop time of 5.48226 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 = -13.4177955918 -13.4179477758 -13.4179477758 Force two-norm initial, final = 0.0548521 7.82737e-08 Force max component initial, final = 0.0537176 3.99385e-08 Final line search alpha, max atom move = 1 3.99385e-08 Iterations, force evaluations = 828 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3109 | 5.3109 | 5.3109 | 0.0 | 96.87 Neigh | 0.0095432 | 0.0095432 | 0.0095432 | 0.0 | 0.17 Comm | 0.040403 | 0.040403 | 0.040403 | 0.0 | 0.74 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.02 Other | | 0.1202 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659085 -13.421915 -13.421915 -6.6019832 1.7790229 -0.37569574 -21.209277 -13.421915 0 1659100 -13.422115 -13.422115 -7.9366491 -12.585434 -1.7530143 -9.4714991 -13.422115 0 1659200 -13.422166 -13.422166 -0.44053489 0.034066942 -0.74889395 -0.60677766 -13.422166 0 1659300 -13.42217 -13.42217 -0.23706272 -0.11766578 -0.20420291 -0.38931946 -13.42217 0 1659400 -13.422171 -13.422171 -0.102302 -0.20581232 -0.21219984 0.11110615 -13.422171 0 1659500 -13.422172 -13.422172 -0.054247416 -0.067348686 -0.02763009 -0.067763471 -13.422172 0 1659600 -13.422172 -13.422172 -0.044161919 -0.020645393 -0.0027506711 -0.10908969 -13.422172 0 1659700 -13.422172 -13.422172 -0.0088624813 -0.044237669 0.0010530903 0.016597135 -13.422172 0 1659800 -13.422172 -13.422172 0.0028473074 0.0056049559 0.0018505356 0.0010864308 -13.422172 0 1659900 -13.422172 -13.422172 -0.0037955106 -0.0055905585 -0.0038500258 -0.0019459474 -13.422172 0 1660000 -13.422172 -13.422172 0.00041322403 0.00091457921 -7.348213e-05 0.00039857501 -13.422172 0 1660049 -13.422172 -13.422172 -0.00061055448 -0.00083988883 5.3003458e-05 -0.0010447781 -13.422172 0 Loop time of 6.30824 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4219145627 -13.4221721253 -13.4221721253 Force two-norm initial, final = 0.0705008 4.40263e-06 Force max component initial, final = 0.0690354 3.40071e-06 Final line search alpha, max atom move = 1 3.40071e-06 Iterations, force evaluations = 964 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0977 | 6.0977 | 6.0977 | 0.0 | 96.66 Neigh | 0.024643 | 0.024643 | 0.024643 | 0.0 | 0.39 Comm | 0.047458 | 0.047458 | 0.047458 | 0.0 | 0.75 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.02 Other | | 0.1372 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1660049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660049 -13.42708 -13.42708 -8.2398391 1.8228269 -0.48779782 -26.054546 -13.42708 0 1660100 -13.427453 -13.427453 0.2183454 1.690305 -0.069677 -0.96559181 -13.427453 0 1660200 -13.427473 -13.427473 -0.034469601 0.03479541 0.042640298 -0.18084451 -13.427473 0 1660300 -13.427473 -13.427473 -0.048979886 -0.089576832 0.057356372 -0.1147192 -13.427473 0 1660400 -13.427474 -13.427474 0.022203822 -0.00012417486 0.037094188 0.029641453 -13.427474 0 1660500 -13.427474 -13.427474 0.045871211 0.035170758 0.051336981 0.051105895 -13.427474 0 1660600 -13.427474 -13.427474 0.00098983904 0.0065129697 0.0019240535 -0.005467506 -13.427474 0 1660700 -13.427474 -13.427474 0.0011644325 0.0029650095 0.00024462119 0.00028366688 -13.427474 0 1660798 -13.427474 -13.427474 -6.8688404e-06 2.2850092e-06 -1.8648486e-05 -4.2430447e-06 -13.427474 0 Loop time of 4.84334 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4270797344 -13.4274737276 -13.4274737276 Force two-norm initial, final = 0.086496 2.12374e-07 Force max component initial, final = 0.0847813 6.06619e-08 Final line search alpha, max atom move = 0.5 3.0331e-08 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6773 | 4.6773 | 4.6773 | 0.0 | 96.57 Neigh | 0.021518 | 0.021518 | 0.021518 | 0.0 | 0.44 Comm | 0.037151 | 0.037151 | 0.037151 | 0.0 | 0.77 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.02 Other | | 0.1064 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660798 -13.43334 -13.43334 -9.7559638 1.824673 -0.52963044 -30.562934 -13.43334 0 1660800 -13.433367 -13.433367 -2.9788005 -3.8974319 -3.9432617 -1.095708 -13.433367 0 1660900 -13.43388 -13.43388 -0.29140399 -0.25501718 -0.52593944 -0.093255349 -13.43388 0 1661000 -13.433894 -13.433894 -0.032298545 -0.027535034 -0.02201767 -0.047342931 -13.433894 0 1661100 -13.433894 -13.433894 -0.0043566457 -0.00072058097 -0.0018666569 -0.010482699 -13.433894 0 1661200 -13.433894 -13.433894 -0.0022287331 -0.0029418073 -0.0017380147 -0.0020063772 -13.433894 0 1661259 -13.433894 -13.433894 -0.0010693031 -0.00021077844 -0.00083604001 -0.0021610909 -13.433894 0 Loop time of 3.00944 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.433339845 -13.4338939214 -13.4338939214 Force two-norm initial, final = 0.10139 7.61204e-06 Force max component initial, final = 0.0994146 7.0296e-06 Final line search alpha, max atom move = 1 7.0296e-06 Iterations, force evaluations = 461 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8672 | 2.8672 | 2.8672 | 0.0 | 95.27 Neigh | 0.050535 | 0.050535 | 0.050535 | 0.0 | 1.68 Comm | 0.025451 | 0.025451 | 0.025451 | 0.0 | 0.85 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.02 Other | | 0.06557 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661259 -13.440708 -13.440708 -11.245945 1.578364 -0.57333415 -34.742864 -13.440708 0 1661300 -13.441393 -13.441393 -0.38934689 0.092091083 -0.096712354 -1.1634194 -13.441393 0 1661400 -13.44144 -13.44144 0.079745807 0.15612595 0.0010556692 0.082055803 -13.44144 0 1661500 -13.441441 -13.441441 0.019790303 0.0322841 0.022389763 0.0046970472 -13.441441 0 1661569 -13.441441 -13.441441 -0.0019339339 -0.0029730499 -0.0028317661 3.0142282e-06 -13.441441 0 Loop time of 2.04082 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4407079265 -13.4414408655 -13.4414408655 Force two-norm initial, final = 0.115167 1.39995e-05 Force max component initial, final = 0.112962 9.66105e-06 Final line search alpha, max atom move = 1 9.66105e-06 Iterations, force evaluations = 310 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9552 | 1.9552 | 1.9552 | 0.0 | 95.81 Neigh | 0.023935 | 0.023935 | 0.023935 | 0.0 | 1.17 Comm | 0.016615 | 0.016615 | 0.016615 | 0.0 | 0.81 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.02 Other | | 0.04461 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1661569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661569 -13.44915 -13.44915 -12.491406 1.188733 -0.3582851 -38.304667 -13.44915 0 1661600 -13.449965 -13.449965 1.3329208 5.6858039 -0.25883 -1.4282116 -13.449965 0 1661700 -13.450061 -13.450061 0.49210685 0.34878057 0.23109037 0.89644963 -13.450061 0 1661800 -13.450062 -13.450062 0.053069915 0.10786557 0.01950567 0.031838503 -13.450062 0 1661900 -13.450062 -13.450062 -0.0041718519 -0.026418605 0.025787047 -0.011883998 -13.450062 0 1662000 -13.450062 -13.450062 0.00018824327 0.0015771426 0.00036385476 -0.0013762675 -13.450062 0 1662100 -13.450062 -13.450062 1.1684249e-06 1.2290161e-06 7.0470781e-07 1.5715507e-06 -13.450062 0 1662124 -13.450062 -13.450062 -1.671012e-07 8.2422692e-07 -2.4807155e-06 1.1551849e-06 -13.450062 0 Loop time of 3.67625 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.449149859 -13.4500620574 -13.4500620574 Force two-norm initial, final = 0.126891 1.72574e-08 Force max component initial, final = 0.124481 8.0579e-09 Final line search alpha, max atom move = 0.5 4.02895e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5114 | 3.5114 | 3.5114 | 0.0 | 95.52 Neigh | 0.053417 | 0.053417 | 0.053417 | 0.0 | 1.45 Comm | 0.03064 | 0.03064 | 0.03064 | 0.0 | 0.83 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.02 Other | | 0.08 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 1662124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662124 -13.458512 -13.458512 -13.687596 0.31465344 -0.17769946 -41.199742 -13.458512 0 1662200 -13.459541 -13.459541 0.98963914 -0.19889892 2.2568166 0.91099978 -13.459541 0 1662300 -13.45958 -13.45958 -0.093650625 -0.010707342 -0.32750131 0.057256773 -13.45958 0 1662400 -13.45958 -13.45958 -0.018578618 -0.073317485 0.029721568 -0.012139938 -13.45958 0 1662500 -13.45958 -13.45958 -0.017305634 -0.025939752 -0.0096851002 -0.01629205 -13.45958 0 1662600 -13.45958 -13.45958 -0.0025959113 -0.0092778958 0.0037583384 -0.0022681764 -13.45958 0 1662700 -13.45958 -13.45958 -0.00036768992 -0.00040971409 -0.0011751074 0.00048175174 -13.45958 0 1662800 -13.45958 -13.45958 -0.00029921466 0.0010982063 -0.0015365807 -0.00045926951 -13.45958 0 1662900 -13.45958 -13.45958 0.00069539852 0.00061569592 0.00089156546 0.00057893419 -13.45958 0 1663000 -13.45958 -13.45958 -6.7915893e-06 4.1273656e-05 -4.9268556e-05 -1.2379868e-05 -13.45958 0 1663068 -13.45958 -13.45958 2.1742443e-06 -2.690393e-06 6.6344561e-06 2.5786698e-06 -13.45958 0 Loop time of 6.23339 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4585122044 -13.4595801174 -13.4595801174 Force two-norm initial, final = 0.136374 2.48801e-08 Force max component initial, final = 0.133818 2.15378e-08 Final line search alpha, max atom move = 1 2.15378e-08 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9791 | 5.9791 | 5.9791 | 0.0 | 95.92 Neigh | 0.066107 | 0.066107 | 0.066107 | 0.0 | 1.06 Comm | 0.05056 | 0.05056 | 0.05056 | 0.0 | 0.81 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.02 Other | | 0.1364 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 68 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 : 1663068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663068 -13.468449 -13.468449 -14.106451 -0.7795468 0.14662345 -41.686429 -13.468449 0 1663100 -13.469484 -13.469484 -0.41036618 0.17044981 -3.3901438 1.9885955 -13.469484 0 1663200 -13.469559 -13.469559 0.19541143 -0.052408455 0.5951956 0.043447133 -13.469559 0 1663300 -13.469566 -13.469566 0.097743552 0.40332362 -0.16554042 0.055447461 -13.469566 0 1663400 -13.469579 -13.469579 -0.12188056 -0.10596357 -0.1111922 -0.14848591 -13.469579 0 1663500 -13.46958 -13.46958 -0.075234841 -0.096085506 -0.085042069 -0.044576946 -13.46958 0 1663600 -13.46958 -13.46958 -0.026336533 -0.021637154 -0.027572265 -0.029800181 -13.46958 0 1663700 -13.46958 -13.46958 -0.013708844 -0.0087635553 -0.0083179009 -0.024045076 -13.46958 0 1663800 -13.46958 -13.46958 0.0014852346 -0.00041897049 0.00035160214 0.0045230722 -13.46958 0 1663900 -13.46958 -13.46958 7.9311535e-05 -6.7268766e-05 5.6597655e-05 0.00024860572 -13.46958 0 1664000 -13.46958 -13.46958 6.1223326e-07 -7.2773907e-07 8.7408198e-07 1.6903569e-06 -13.46958 0 1664100 -13.46958 -13.46958 1.8121073e-08 -1.4809974e-08 4.0167895e-08 2.9005297e-08 -13.46958 0 1664139 -13.46958 -13.46958 -9.1571057e-09 -3.0366006e-10 -1.5049143e-08 -1.2118514e-08 -13.46958 0 Loop time of 7.05347 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4684492152 -13.469579555 -13.469579555 Force two-norm initial, final = 0.138045 9.7279e-11 Force max component initial, final = 0.135321 4.88266e-11 Final line search alpha, max atom move = 1 4.88266e-11 Iterations, force evaluations = 1071 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8048 | 6.8048 | 6.8048 | 0.0 | 96.47 Neigh | 0.040631 | 0.040631 | 0.040631 | 0.0 | 0.58 Comm | 0.053704 | 0.053704 | 0.053704 | 0.0 | 0.76 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.02 Other | | 0.153 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 42 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 : 1664139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664139 -13.47828 -13.47828 -13.573663 -2.2744082 1.1654737 -39.612053 -13.47828 0 1664200 -13.479272 -13.479272 1.8080211 -0.0022398281 3.8134511 1.612852 -13.479272 0 1664300 -13.479313 -13.479313 -0.11817704 0.023813298 -0.23344668 -0.14489775 -13.479313 0 1664400 -13.479314 -13.479314 -0.095901497 0.083117403 -0.30118016 -0.069641733 -13.479314 0 1664500 -13.479314 -13.479314 0.0007708388 -0.010535202 -0.011356727 0.024204445 -13.479314 0 1664600 -13.479315 -13.479315 0.0033001131 0.0019036033 0.0039406981 0.0040560377 -13.479315 0 1664700 -13.479315 -13.479315 -2.2133401e-05 -4.2834883e-05 -1.9551374e-05 -4.0139454e-06 -13.479315 0 1664800 -13.479315 -13.479315 3.6603503e-05 7.8688184e-05 5.1015886e-05 -1.9893559e-05 -13.479315 0 1664855 -13.479315 -13.479315 3.5736798e-07 7.4779694e-07 5.9556648e-07 -2.7125947e-07 -13.479315 0 Loop time of 4.66642 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4782803659 -13.4793145569 -13.4793145569 Force two-norm initial, final = 0.131434 8.74143e-09 Force max component initial, final = 0.128514 2.42455e-09 Final line search alpha, max atom move = 0.5 1.21228e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.472 | 4.472 | 4.472 | 0.0 | 95.83 Neigh | 0.055056 | 0.055056 | 0.055056 | 0.0 | 1.18 Comm | 0.037332 | 0.037332 | 0.037332 | 0.0 | 0.80 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.02 Other | | 0.1011 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1664855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664855 -13.486938 -13.486938 -11.813455 -4.1492536 2.4705112 -33.761623 -13.486938 0 1664900 -13.487655 -13.487655 -2.2250419 -4.3386153 1.829307 -4.1658176 -13.487655 0 1665000 -13.487685 -13.487685 0.079663772 0.020497442 0.19348291 0.02501096 -13.487685 0 1665100 -13.487687 -13.487687 0.053506529 0.21067191 -0.27125802 0.2211057 -13.487687 0 1665200 -13.487688 -13.487688 -0.0086449317 -0.047626057 -0.025301848 0.046993111 -13.487688 0 1665300 -13.48769 -13.48769 -0.0045656508 -0.0088523292 -0.0068040029 0.0019593797 -13.48769 0 1665400 -13.48769 -13.48769 -0.0026507535 -3.3968976e-05 -0.0082448646 0.00032657295 -13.48769 0 1665500 -13.48769 -13.48769 -0.00027830693 -0.00029426661 -0.00030061067 -0.00024004351 -13.48769 0 1665600 -13.48769 -13.48769 -1.148885e-08 1.1337944e-05 3.2436819e-06 -1.4616092e-05 -13.48769 0 1665700 -13.48769 -13.48769 -2.5899981e-06 6.8855001e-06 -2.819184e-05 1.3536346e-05 -13.48769 0 1665800 -13.48769 -13.48769 -3.1921306e-08 -7.6564848e-08 1.9304877e-09 -2.1129558e-08 -13.48769 0 1665900 -13.48769 -13.48769 5.0907538e-11 2.0622165e-11 3.3307125e-10 -2.009708e-10 -13.48769 0 1665933 -13.48769 -13.48769 -1.8147959e-11 -1.0418609e-10 -1.7002316e-11 6.674453e-11 -13.48769 0 Loop time of 7.03526 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4869375916 -13.4876897238 -13.4876897238 Force two-norm initial, final = 0.112898 4.93713e-13 Force max component initial, final = 0.109476 3.37668e-13 Final line search alpha, max atom move = 0.5 1.68834e-13 Iterations, force evaluations = 1078 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7925 | 6.7925 | 6.7925 | 0.0 | 96.55 Neigh | 0.03557 | 0.03557 | 0.03557 | 0.0 | 0.51 Comm | 0.053254 | 0.053254 | 0.053254 | 0.0 | 0.76 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.02 Other | | 0.1525 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1665933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665933 -13.493112 -13.493112 -8.3649752 -5.8873115 4.2985119 -23.506126 -13.493112 0 1666000 -13.493461 -13.493461 0.1275468 -0.066216044 0.057176282 0.39168015 -13.493461 0 1666100 -13.493463 -13.493463 0.038583352 0.094130965 0.014488612 0.007130479 -13.493463 0 1666200 -13.493466 -13.493466 0.30080373 0.32732464 0.12750478 0.44758175 -13.493466 0 1666300 -13.493467 -13.493467 -0.05465418 -0.10437091 -0.017340619 -0.042251011 -13.493467 0 1666400 -13.493467 -13.493467 0.016203768 -0.01684747 -0.013952254 0.079411027 -13.493467 0 1666500 -13.493467 -13.493467 -0.0023621049 -0.00032828112 -0.0023390799 -0.0044189536 -13.493467 0 1666600 -13.493467 -13.493467 -0.0051966041 -0.0073234883 -0.0015363258 -0.0067299981 -13.493467 0 1666700 -13.493467 -13.493467 -0.00029443229 -2.0077712e-05 -0.00024160861 -0.00062161055 -13.493467 0 1666800 -13.493467 -13.493467 0.001045314 0.0015421391 0.0011938148 0.00039998802 -13.493467 0 1666900 -13.493467 -13.493467 -5.7426186e-06 -0.00015249237 -7.7608123e-05 0.00021287264 -13.493467 0 1666943 -13.493467 -13.493467 -5.9002032e-05 -7.0210424e-05 -2.4222693e-05 -8.2572979e-05 -13.493467 0 Loop time of 6.4643 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4931124517 -13.493467319 -13.493467319 Force two-norm initial, final = 0.0813389 3.61705e-07 Force max component initial, final = 0.0761882 2.67656e-07 Final line search alpha, max atom move = 1 2.67656e-07 Iterations, force evaluations = 1010 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2434 | 6.2434 | 6.2434 | 0.0 | 96.58 Neigh | 0.028724 | 0.028724 | 0.028724 | 0.0 | 0.44 Comm | 0.04951 | 0.04951 | 0.04951 | 0.0 | 0.77 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.02 Other | | 0.1413 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1666943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666943 -13.495698 -13.495698 -3.5014738 -7.2747536 6.0671253 -9.296793 -13.495698 0 1667000 -13.49575 -13.49575 0.69494379 -0.082156946 1.7515643 0.41542402 -13.49575 0 1667100 -13.495755 -13.495755 -0.056405698 -0.2026795 0.42246555 -0.38900314 -13.495755 0 1667200 -13.495755 -13.495755 0.0013070845 -0.047346889 0.013635509 0.037632634 -13.495755 0 1667300 -13.495755 -13.495755 0.004379341 0.028761913 -0.015898487 0.00027459702 -13.495755 0 1667400 -13.495755 -13.495755 -0.021844573 -0.02955072 -0.01043699 -0.025546009 -13.495755 0 1667500 -13.495755 -13.495755 -0.0029696868 -0.0012890016 -0.0071369356 -0.00048312302 -13.495755 0 1667600 -13.495755 -13.495755 -8.2353078e-05 -0.00020801183 -0.00043000918 0.00039096177 -13.495755 0 1667700 -13.495755 -13.495755 -6.0524978e-05 -3.2348581e-05 -0.00010965477 -3.9571585e-05 -13.495755 0 1667800 -13.495755 -13.495755 -3.265606e-06 -4.412639e-06 -2.4424758e-06 -2.9417032e-06 -13.495755 0 1667806 -13.495755 -13.495755 -6.8626693e-06 4.5461712e-05 -5.4223791e-05 -1.1825929e-05 -13.495755 0 Loop time of 5.66939 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4956980111 -13.495755052 -13.495755052 Force two-norm initial, final = 0.043481 2.3334e-07 Force max component initial, final = 0.0301242 1.75654e-07 Final line search alpha, max atom move = 1 1.75654e-07 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4868 | 5.4868 | 5.4868 | 0.0 | 96.78 Neigh | 0.013528 | 0.013528 | 0.013528 | 0.0 | 0.24 Comm | 0.042866 | 0.042866 | 0.042866 | 0.0 | 0.76 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.02 Other | | 0.125 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1667806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667806 -13.494548 -13.494548 1.5651566 -8.213024 7.705704 5.2027897 -13.494548 0 1667900 -13.49457 -13.49457 0.0032513955 0.20912066 -0.022572078 -0.1767944 -13.49457 0 1668000 -13.49457 -13.49457 -0.0001932047 -0.018068432 -0.023290662 0.04077948 -13.49457 0 1668100 -13.49457 -13.49457 -0.011184383 -0.0088358868 -0.041109962 0.016392699 -13.49457 0 1668200 -13.49457 -13.49457 0.0043916934 0.0053152034 0.0055323916 0.0023274852 -13.49457 0 1668300 -13.49457 -13.49457 -0.00064237564 -0.004877765 -0.004595284 0.0075459221 -13.49457 0 1668400 -13.49457 -13.49457 -0.0006846458 -0.00026234558 -0.00026916739 -0.0015224244 -13.49457 0 1668500 -13.49457 -13.49457 1.1051237e-05 1.4057753e-05 1.3883682e-05 5.2122747e-06 -13.49457 0 1668512 -13.49457 -13.49457 -5.0556223e-09 -9.180838e-07 9.3532718e-07 -3.2410246e-08 -13.49457 0 Loop time of 4.60812 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4945482234 -13.4945700528 -13.4945700528 Force two-norm initial, final = 0.0403619 1.84607e-08 Force max component initial, final = 0.0266095 3.87598e-09 Final line search alpha, max atom move = 0.5 1.93799e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4683 | 4.4683 | 4.4683 | 0.0 | 96.97 Neigh | 0.003479 | 0.003479 | 0.003479 | 0.0 | 0.08 Comm | 0.033852 | 0.033852 | 0.033852 | 0.0 | 0.73 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.02 Other | | 0.1015 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 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 : 1668512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668512 -13.490605 -13.490605 5.9908684 -8.0023477 8.5421329 17.43282 -13.490605 0 1668600 -13.490772 -13.490772 0.625456 0.86652526 0.90911025 0.1007325 -13.490772 0 1668700 -13.490779 -13.490779 -0.1530155 -0.15263824 -0.26484235 -0.041565899 -13.490779 0 1668800 -13.490779 -13.490779 -0.045554116 -0.0019486323 0.044274458 -0.17898817 -13.490779 0 1668900 -13.49078 -13.49078 -0.0018730028 0.0073621817 -0.012699168 -0.00028202162 -13.49078 0 1669000 -13.49078 -13.49078 3.8072534e-05 0.0025359736 0.0020137642 -0.0044355202 -13.49078 0 1669100 -13.49078 -13.49078 0.0002650856 -0.0004233094 0.0011256435 9.2922673e-05 -13.49078 0 1669200 -13.49078 -13.49078 0.00053004615 -0.00023891308 0.00044639583 0.0013826557 -13.49078 0 1669224 -13.49078 -13.49078 2.118629e-05 1.996215e-05 2.4097911e-05 1.9498809e-05 -13.49078 0 Loop time of 4.61612 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4906050813 -13.4907795735 -13.4907795735 Force two-norm initial, final = 0.069049 3.94256e-07 Force max component initial, final = 0.0564837 7.80812e-08 Final line search alpha, max atom move = 0.5 3.90406e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4659 | 4.4659 | 4.4659 | 0.0 | 96.75 Neigh | 0.013501 | 0.013501 | 0.013501 | 0.0 | 0.29 Comm | 0.034757 | 0.034757 | 0.034757 | 0.0 | 0.75 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.02 Other | | 0.101 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48305 ave 48305 max 48305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48305 Ave neighs/atom = 416.422 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 : 1669224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669224 -13.495325 -13.495325 -7.0019287 -1.3019556 -0.26791686 -19.435914 -13.495325 0 1669300 -13.495556 -13.495556 0.017676955 0.10340646 0.31432832 -0.36470392 -13.495556 0 1669400 -13.495563 -13.495563 -0.34131448 -0.11018799 -0.88993841 -0.023817057 -13.495563 0 1669500 -13.495567 -13.495567 0.0016552435 0.013978497 -0.010525061 0.0015122946 -13.495567 0 1669600 -13.495567 -13.495567 0.003283125 0.015656228 0.0020915313 -0.0078983838 -13.495567 0 1669700 -13.495567 -13.495567 0.015806724 0.016701571 0.010682524 0.020036076 -13.495567 0 1669800 -13.495567 -13.495567 -0.012701287 -0.010890025 -0.01415744 -0.013056395 -13.495567 0 1669900 -13.495567 -13.495567 0.0016228546 0.0035286513 -0.00086122767 0.0022011402 -13.495567 0 1670000 -13.495567 -13.495567 -0.00036243252 -0.00041469668 0.0010558428 -0.0017284436 -13.495567 0 1670100 -13.495567 -13.495567 -6.6730826e-07 4.1786718e-05 -3.3844539e-06 -4.0404189e-05 -13.495567 0 1670200 -13.495567 -13.495567 9.0999292e-08 9.6087652e-08 1.1626363e-07 6.0646595e-08 -13.495567 0 1670278 -13.495567 -13.495567 3.6170337e-11 3.3794094e-09 2.9564581e-09 -6.2273565e-09 -13.495567 0 Loop time of 6.73563 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4953246465 -13.4955671716 -13.4955671716 Force two-norm initial, final = 0.0645204 6.13771e-11 Force max component initial, final = 0.0629854 2.0182e-11 Final line search alpha, max atom move = 0.5 1.0091e-11 Iterations, force evaluations = 1054 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5214 | 6.5214 | 6.5214 | 0.0 | 96.82 Neigh | 0.01463 | 0.01463 | 0.01463 | 0.0 | 0.22 Comm | 0.050739 | 0.050739 | 0.050739 | 0.0 | 0.75 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.02 Other | | 0.1475 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48297 ave 48297 max 48297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48297 Ave neighs/atom = 416.353 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 : 1670278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670278 -13.490661 -13.490661 7.3473614 -8.0989287 9.4074049 20.733608 -13.490661 0 1670300 -13.490884 -13.490884 -2.0113226 2.8113973 -5.5280191 -3.3173459 -13.490884 0 1670400 -13.490914 -13.490914 -0.0081398291 -0.0074546546 0.020369678 -0.037334511 -13.490914 0 1670500 -13.490914 -13.490914 -0.0063261718 -0.018056161 0.024922853 -0.025845207 -13.490914 0 1670600 -13.490914 -13.490914 -0.0020082447 -0.006165304 0.007396462 -0.0072558923 -13.490914 0 1670700 -13.490914 -13.490914 0.00038000481 0.00027797821 -0.00091214343 0.0017741797 -13.490914 0 1670800 -13.490914 -13.490914 -9.3915724e-07 -1.235165e-06 -2.1060606e-06 5.2375388e-07 -13.490914 0 1670900 -13.490914 -13.490914 -1.1606199e-07 -2.1934722e-07 -2.6757154e-08 -1.020816e-07 -13.490914 0 1670985 -13.490914 -13.490914 7.0062119e-10 5.5584997e-10 3.1574163e-10 1.230272e-09 -13.490914 0 Loop time of 4.62583 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4906606235 -13.4909137525 -13.4909137525 Force two-norm initial, final = 0.079612 6.88844e-12 Force max component initial, final = 0.0671751 3.98572e-12 Final line search alpha, max atom move = 0.5 1.99286e-12 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4705 | 4.4705 | 4.4705 | 0.0 | 96.64 Neigh | 0.018383 | 0.018383 | 0.018383 | 0.0 | 0.40 Comm | 0.034995 | 0.034995 | 0.034995 | 0.0 | 0.76 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.02 Other | | 0.101 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48273 ave 48273 max 48273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48273 Ave neighs/atom = 416.147 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 : 1670985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670985 -13.485267 -13.485267 8.6759732 -6.9901585 8.7375792 24.280499 -13.485267 0 1671000 -13.485533 -13.485533 -0.3039265 1.0829573 -1.8231576 -0.17157923 -13.485533 0 1671100 -13.485593 -13.485593 0.098758702 0.51008126 -0.34264418 0.12883902 -13.485593 0 1671200 -13.485595 -13.485595 0.092051705 0.15008548 0.21196685 -0.085897211 -13.485595 0 1671300 -13.485596 -13.485596 -0.10666391 -0.054670818 -0.019655421 -0.24566549 -13.485596 0 1671400 -13.485597 -13.485597 0.047448862 0.058799206 0.13575448 -0.052207097 -13.485597 0 1671500 -13.485597 -13.485597 -0.00014736081 -0.00020217936 -0.0011941542 0.00095425118 -13.485597 0 1671600 -13.485597 -13.485597 -0.00088190987 -0.00096584064 -0.00029182387 -0.0013880651 -13.485597 0 1671691 -13.485597 -13.485597 8.9661217e-10 1.4961835e-08 -1.4304607e-06 1.4181887e-06 -13.485597 0 Loop time of 4.58105 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4852673782 -13.4855969846 -13.4855969846 Force two-norm initial, final = 0.0882192 4.40065e-08 Force max component initial, final = 0.0786846 1.0026e-08 Final line search alpha, max atom move = 0.5 5.01301e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4266 | 4.4266 | 4.4266 | 0.0 | 96.63 Neigh | 0.018154 | 0.018154 | 0.018154 | 0.0 | 0.40 Comm | 0.034829 | 0.034829 | 0.034829 | 0.0 | 0.76 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.02 Other | | 0.1005 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1671691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671691 -13.480106 -13.480106 8.3895013 -5.9746424 7.4317714 23.711375 -13.480106 0 1671700 -13.480321 -13.480321 0.71753847 3.1783411 -0.9194376 -0.10628807 -13.480321 0 1671800 -13.480417 -13.480417 0.37916846 0.17335127 1.0838477 -0.11969356 -13.480417 0 1671900 -13.480418 -13.480418 -0.021836304 0.0016067583 -0.0011298371 -0.065985832 -13.480418 0 1672000 -13.480418 -13.480418 -0.0010879104 -0.046840974 -0.035030058 0.078607301 -13.480418 0 1672100 -13.480418 -13.480418 -0.032467226 -0.069426286 0.00051957277 -0.028494964 -13.480418 0 1672200 -13.480418 -13.480418 0.002241725 0.0085525843 0.0013052963 -0.0031327056 -13.480418 0 1672300 -13.480418 -13.480418 -0.00048740697 -0.0061750428 0.0083951025 -0.0036822806 -13.480418 0 1672400 -13.480418 -13.480418 -0.0012829636 -0.0036111807 0.0030021452 -0.0032398553 -13.480418 0 1672500 -13.480418 -13.480418 -0.00015345763 -0.00029467177 0.0013852966 -0.0015509977 -13.480418 0 1672600 -13.480418 -13.480418 -1.8523304e-05 0.00023447529 0.00010590202 -0.00039594722 -13.480418 0 1672700 -13.480418 -13.480418 1.0981574e-07 2.331076e-06 -7.6463739e-07 -1.2369914e-06 -13.480418 0 1672800 -13.480418 -13.480418 7.7508244e-08 -1.2125402e-07 -2.9218936e-08 3.8299769e-07 -13.480418 0 1672900 -13.480418 -13.480418 -2.1389461e-09 -2.8326671e-09 -2.6690471e-09 -9.1512427e-10 -13.480418 0 1672902 -13.480418 -13.480418 2.860566e-11 4.4127681e-10 2.8770447e-10 -6.431643e-10 -13.480418 0 Loop time of 7.7427 on 1 procs for 1211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4801063799 -13.4804181811 -13.4804181811 Force two-norm initial, final = 0.0844117 3.72291e-12 Force max component initial, final = 0.0768608 2.08472e-12 Final line search alpha, max atom move = 1 2.08472e-12 Iterations, force evaluations = 1211 2419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4966 | 7.4966 | 7.4966 | 0.0 | 96.82 Neigh | 0.017602 | 0.017602 | 0.017602 | 0.0 | 0.23 Comm | 0.057437 | 0.057437 | 0.057437 | 0.0 | 0.74 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.02 Other | | 0.1694 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1672902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672902 -13.475644 -13.475644 7.7104999 -4.3854801 6.2875513 21.229429 -13.475644 0 1673000 -13.475886 -13.475886 0.2331454 0.54367716 0.40224361 -0.24648458 -13.475886 0 1673100 -13.475887 -13.475887 0.0090886542 0.062933654 0.033338032 -0.069005723 -13.475887 0 1673200 -13.475888 -13.475888 -0.036128073 0.045534238 0.014448053 -0.16836651 -13.475888 0 1673300 -13.475888 -13.475888 0.055104382 0.071914482 0.041698013 0.051700651 -13.475888 0 1673400 -13.475888 -13.475888 -0.0063897657 -0.0073086006 -0.00628734 -0.0055733565 -13.475888 0 1673500 -13.475888 -13.475888 0.0044842786 0.0026394915 0.0046579285 0.0061554158 -13.475888 0 1673600 -13.475888 -13.475888 -0.0028502205 -0.002912624 -0.0028175717 -0.0028204659 -13.475888 0 1673639 -13.475888 -13.475888 0.00019795105 0.00017421482 0.00020598979 0.00021364855 -13.475888 0 Loop time of 4.81978 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4756442258 -13.475887688 -13.475887688 Force two-norm initial, final = 0.0745453 1.36615e-06 Force max component initial, final = 0.0688338 6.92708e-07 Final line search alpha, max atom move = 0.5 3.46354e-07 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6614 | 4.6614 | 4.6614 | 0.0 | 96.71 Neigh | 0.017029 | 0.017029 | 0.017029 | 0.0 | 0.35 Comm | 0.036007 | 0.036007 | 0.036007 | 0.0 | 0.75 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.02 Other | | 0.1044 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673639 -13.472133 -13.472133 5.9285498 -3.4962288 4.5785858 16.703292 -13.472133 0 1673700 -13.472282 -13.472282 0.1261474 0.00098370677 0.054765768 0.32269273 -13.472282 0 1673800 -13.472286 -13.472286 -0.00050922406 -0.011983863 0.0021721314 0.0082840598 -13.472286 0 1673900 -13.472286 -13.472286 0.0019366002 0.0040286248 0.0012492566 0.00053191927 -13.472286 0 1673997 -13.472286 -13.472286 9.610112e-07 3.38748e-05 -4.5721643e-05 1.4729876e-05 -13.472286 0 Loop time of 2.35354 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4721330983 -13.4722862922 -13.4722862922 Force two-norm initial, final = 0.0583853 4.42746e-07 Force max component initial, final = 0.0541719 1.48309e-07 Final line search alpha, max atom move = 0.5 7.41543e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2719 | 2.2719 | 2.2719 | 0.0 | 96.53 Neigh | 0.011809 | 0.011809 | 0.011809 | 0.0 | 0.50 Comm | 0.017977 | 0.017977 | 0.017977 | 0.0 | 0.76 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.02 Other | | 0.05138 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1673997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673997 -13.469679 -13.469679 4.2187062 -2.1946685 3.1051203 11.745667 -13.469679 0 1674000 -13.469684 -13.469684 2.4654471 1.5909393 1.1464058 4.6589963 -13.469684 0 1674100 -13.469753 -13.469753 0.086087367 -0.0062688154 0.28353675 -0.01900584 -13.469753 0 1674200 -13.469755 -13.469755 0.10061359 0.097385296 0.15727461 0.047180868 -13.469755 0 1674300 -13.469755 -13.469755 0.070890277 0.0059317593 0.11438132 0.092357755 -13.469755 0 1674400 -13.469755 -13.469755 0.0018430221 0.0061048625 -0.00060084808 2.5051844e-05 -13.469755 0 1674500 -13.469755 -13.469755 -0.0057509922 0.0078726476 -0.0071739118 -0.017951713 -13.469755 0 1674600 -13.469755 -13.469755 -0.00026750414 -0.001045294 0.00098343724 -0.00074065562 -13.469755 0 1674700 -13.469755 -13.469755 0.00048092875 0.0002406332 0.001056325 0.00014582809 -13.469755 0 1674713 -13.469755 -13.469755 7.3076459e-07 -6.7883209e-09 -9.9810217e-07 3.1971842e-06 -13.469755 0 Loop time of 4.55938 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4696788461 -13.469754945 -13.469754945 Force two-norm initial, final = 0.0408015 1.55716e-07 Force max component initial, final = 0.0381009 3.94789e-08 Final line search alpha, max atom move = 0.5 1.97395e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4125 | 4.4125 | 4.4125 | 0.0 | 96.78 Neigh | 0.011271 | 0.011271 | 0.011271 | 0.0 | 0.25 Comm | 0.03436 | 0.03436 | 0.03436 | 0.0 | 0.75 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.02 Other | | 0.1003 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1674713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674713 -13.468346 -13.468346 2.4027723 -1.2869489 1.921274 6.5739917 -13.468346 0 1674800 -13.468369 -13.468369 0.10305187 -0.1055414 -0.023497965 0.43819498 -13.468369 0 1674900 -13.468369 -13.468369 0.0059183915 0.017043824 0.04147374 -0.040762389 -13.468369 0 1675000 -13.468369 -13.468369 -0.0025497834 -0.003080708 -0.0063543616 0.0017857194 -13.468369 0 1675100 -13.468369 -13.468369 0.011614687 0.009585112 0.015014891 0.010244057 -13.468369 0 1675200 -13.468369 -13.468369 0.0022788455 0.0045507062 0.0021891352 9.6695138e-05 -13.468369 0 1675300 -13.468369 -13.468369 0.00029878615 0.00030915979 0.00054469286 4.2505813e-05 -13.468369 0 1675381 -13.468369 -13.468369 -6.9456812e-05 -6.459151e-05 1.750465e-06 -0.00014552939 -13.468369 0 Loop time of 4.35646 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 = -13.4683457444 -13.4683691707 -13.4683691707 Force two-norm initial, final = 0.0230074 5.16939e-07 Force max component initial, final = 0.0213279 4.72137e-07 Final line search alpha, max atom move = 1 4.72137e-07 Iterations, force evaluations = 668 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2225 | 4.2225 | 4.2225 | 0.0 | 96.92 Neigh | 0.0051808 | 0.0051808 | 0.0051808 | 0.0 | 0.12 Comm | 0.032286 | 0.032286 | 0.032286 | 0.0 | 0.74 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.02 Other | | 0.09568 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 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 : 1675381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675381 -13.468159 -13.468159 0.25255507 -0.42749832 0.22565991 0.95950362 -13.468159 0 1675400 -13.468159 -13.468159 -0.0078587732 -0.11236487 0.085051939 0.0037366082 -13.468159 0 1675500 -13.468159 -13.468159 -0.00052526928 -0.00058246745 -0.0011769571 0.00018361673 -13.468159 0 1675600 -13.468159 -13.468159 -0.00012569002 -0.00022599086 -4.4139638e-05 -0.00010693955 -13.468159 0 1675700 -13.468159 -13.468159 -6.5522819e-06 -1.1467496e-05 -3.7891651e-05 2.9702301e-05 -13.468159 0 1675736 -13.468159 -13.468159 -3.7738416e-10 1.272772e-07 2.3249216e-07 -3.6090151e-07 -13.468159 0 Loop time of 2.28933 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4681587207 -13.46815929 -13.46815929 Force two-norm initial, final = 0.00355063 6.00658e-08 Force max component initial, final = 0.00311316 1.58786e-08 Final line search alpha, max atom move = 0.5 7.93929e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2217 | 2.2217 | 2.2217 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016811 | 0.016811 | 0.016811 | 0.0 | 0.73 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.02 Other | | 0.0504 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675736 -13.469112 -13.469112 -1.4686819 0.92390283 -1.0818986 -4.2480498 -13.469112 0 1675800 -13.469122 -13.469122 0.055365662 0.031023225 0.090116994 0.044956766 -13.469122 0 1675900 -13.469122 -13.469122 -0.0090523372 0.0013698238 -0.003609876 -0.024916959 -13.469122 0 1676000 -13.469122 -13.469122 -0.0037823996 0.005228096 -0.0048438431 -0.011731452 -13.469122 0 1676100 -13.469122 -13.469122 0.00040982523 0.0015507579 8.6016389e-05 -0.00040729864 -13.469122 0 1676200 -13.469122 -13.469122 0.00021711627 -0.00038174258 -0.00017863197 0.0012117234 -13.469122 0 1676300 -13.469122 -13.469122 1.3111137e-05 1.9640338e-05 4.6497191e-05 -2.6804118e-05 -13.469122 0 1676400 -13.469122 -13.469122 3.730368e-07 2.1491992e-06 -2.6767373e-07 -7.6241507e-07 -13.469122 0 1676447 -13.469122 -13.469122 1.3689652e-09 2.2292544e-09 -6.6205387e-09 8.49818e-09 -13.469122 0 Loop time of 4.57939 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4691115241 -13.4691218538 -13.4691218538 Force two-norm initial, final = 0.0148013 4.46464e-10 Force max component initial, final = 0.0137832 9.72764e-11 Final line search alpha, max atom move = 0.5 4.86382e-11 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4403 | 4.4403 | 4.4403 | 0.0 | 96.96 Neigh | 0.0035777 | 0.0035777 | 0.0035777 | 0.0 | 0.08 Comm | 0.034151 | 0.034151 | 0.034151 | 0.0 | 0.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.02 Other | | 0.1004 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 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 : 1676447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676447 -13.471197 -13.471197 -3.2878686 1.9658149 -2.4468287 -9.3825918 -13.471197 0 1676500 -13.471246 -13.471246 -0.01183046 0.13249658 -0.097404407 -0.070583555 -13.471246 0 1676600 -13.471247 -13.471247 0.012004232 0.0018075274 0.030978641 0.0032265273 -13.471247 0 1676700 -13.471247 -13.471247 0.0094360215 0.0083823721 0.013360504 0.0065651888 -13.471247 0 1676800 -13.471247 -13.471247 8.1440161e-06 -0.0015061743 -0.0026734165 0.0042040228 -13.471247 0 1676805 -13.471247 -13.471247 -2.1071867e-06 -1.9390915e-05 1.6974542e-05 -3.9051875e-06 -13.471247 0 Loop time of 2.2975 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4711966277 -13.4712473416 -13.4712473416 Force two-norm initial, final = 0.032679 9.49171e-07 Force max component initial, final = 0.030441 2.5163e-07 Final line search alpha, max atom move = 0.5 1.25815e-07 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2178 | 2.2178 | 2.2178 | 0.0 | 96.53 Neigh | 0.01067 | 0.01067 | 0.01067 | 0.0 | 0.46 Comm | 0.018193 | 0.018193 | 0.018193 | 0.0 | 0.79 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.02 Other | | 0.05032 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676805 -13.474368 -13.474368 -5.0035749 2.6919616 -3.7441742 -13.958512 -13.474368 0 1676900 -13.474484 -13.474484 -0.20104959 -0.2135377 -0.24498269 -0.14462837 -13.474484 0 1677000 -13.474485 -13.474485 0.11881974 0.056676672 0.14867155 0.15111098 -13.474485 0 1677100 -13.474485 -13.474485 0.074094401 0.11470762 0.11123376 -0.0036581779 -13.474485 0 1677200 -13.474485 -13.474485 0.0073241178 0.011363108 0.0041730695 0.0064361756 -13.474485 0 1677300 -13.474485 -13.474485 0.0016338266 0.0011350496 0.002274582 0.0014918481 -13.474485 0 1677400 -13.474485 -13.474485 7.7274421e-06 -1.5563387e-05 4.3999796e-05 -5.2540825e-06 -13.474485 0 1677429 -13.474485 -13.474485 -9.0395635e-06 -6.1518108e-06 -1.1305331e-05 -9.6615485e-06 -13.474485 0 Loop time of 4.09265 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4743682937 -13.4744851282 -13.4744851282 Force two-norm initial, final = 0.0485738 6.47888e-08 Force max component initial, final = 0.0452819 3.66692e-08 Final line search alpha, max atom move = 1 3.66692e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9579 | 3.9579 | 3.9579 | 0.0 | 96.71 Neigh | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.36 Comm | 0.030753 | 0.030753 | 0.030753 | 0.0 | 0.75 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.02 Other | | 0.08844 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677429 -13.478521 -13.478521 -6.3498683 3.8253816 -4.9858281 -17.889158 -13.478521 0 1677500 -13.478708 -13.478708 -0.44292886 0.24417545 -1.0897587 -0.48320336 -13.478708 0 1677600 -13.478713 -13.478713 -0.52288146 -0.48371544 -0.80058651 -0.28434241 -13.478713 0 1677700 -13.478715 -13.478715 -0.011477057 -0.22198913 0.067437053 0.1201209 -13.478715 0 1677800 -13.478716 -13.478716 0.020419028 -0.082755496 0.030901186 0.11311139 -13.478716 0 1677900 -13.478716 -13.478716 0.0013785077 -0.0004328193 -0.0009004282 0.0054687707 -13.478716 0 1678000 -13.478716 -13.478716 -7.829873e-05 -9.5768324e-05 -0.00011487388 -2.4253986e-05 -13.478716 0 1678100 -13.478716 -13.478716 -9.662235e-06 -4.3912934e-06 -5.6900994e-06 -1.8905312e-05 -13.478716 0 1678200 -13.478716 -13.478716 -1.1975739e-06 -1.999168e-06 -1.8122122e-06 2.1865839e-07 -13.478716 0 1678300 -13.478716 -13.478716 -8.5358306e-09 -3.8398669e-09 -1.2825399e-08 -8.9422261e-09 -13.478716 0 1678329 -13.478716 -13.478716 1.7677006e-10 2.5414506e-10 -1.3754917e-11 2.8992003e-10 -13.478716 0 Loop time of 5.87192 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4785210268 -13.4787163716 -13.4787163716 Force two-norm initial, final = 0.0626434 1.74763e-12 Force max component initial, final = 0.0580225 9.40369e-13 Final line search alpha, max atom move = 1 9.40369e-13 Iterations, force evaluations = 900 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6821 | 5.6821 | 5.6821 | 0.0 | 96.77 Neigh | 0.017124 | 0.017124 | 0.017124 | 0.0 | 0.29 Comm | 0.043701 | 0.043701 | 0.043701 | 0.0 | 0.74 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.02 Other | | 0.1278 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678329 -13.483449 -13.483449 -7.2510608 4.8873269 -6.1847881 -20.455721 -13.483449 0 1678400 -13.483715 -13.483715 0.18516868 0.88698956 0.1863321 -0.51781563 -13.483715 0 1678500 -13.483718 -13.483718 0.041793606 0.058311201 0.074233102 -0.0071634845 -13.483718 0 1678600 -13.483718 -13.483718 0.00092283147 0.0010357687 0.00064148676 0.001091239 -13.483718 0 1678684 -13.483718 -13.483718 -2.0662677e-07 -1.0494125e-05 6.2006211e-06 3.6736237e-06 -13.483718 0 Loop time of 2.41936 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4834493344 -13.4837182338 -13.4837182338 Force two-norm initial, final = 0.0724414 6.39744e-07 Force max component initial, final = 0.066332 1.21588e-07 Final line search alpha, max atom move = 0.5 6.0794e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3353 | 2.3353 | 2.3353 | 0.0 | 96.53 Neigh | 0.012432 | 0.012432 | 0.012432 | 0.0 | 0.51 Comm | 0.018151 | 0.018151 | 0.018151 | 0.0 | 0.75 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.02 Other | | 0.05299 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 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 : 1678684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678684 -13.488784 -13.488784 -7.7246615 5.8581872 -7.3409621 -21.69121 -13.488784 0 1678700 -13.48904 -13.48904 0.16599055 -1.3244551 2.6781158 -0.85568905 -13.48904 0 1678800 -13.48909 -13.48909 -0.19916383 -0.23575934 -0.44188216 0.080150005 -13.48909 0 1678900 -13.489091 -13.489091 0.033844114 0.0028171573 0.042901617 0.055813568 -13.489091 0 1679000 -13.489091 -13.489091 -0.039006403 -0.038896802 0.0071511629 -0.08527357 -13.489091 0 1679100 -13.489091 -13.489091 0.010822754 0.013896447 -0.0021047221 0.020676537 -13.489091 0 1679200 -13.489091 -13.489091 0.0018135782 0.0092704423 -0.0015478924 -0.0022818154 -13.489091 0 1679300 -13.489091 -13.489091 -0.0016613163 -0.0030676399 0.0026272631 -0.0045435722 -13.489091 0 1679400 -13.489091 -13.489091 0.00063097623 0.00085086884 9.8276231e-05 0.00094378361 -13.489091 0 1679500 -13.489091 -13.489091 -3.5969579e-05 0.00029059166 5.6747819e-05 -0.00045524822 -13.489091 0 1679581 -13.489091 -13.489091 0.00010107945 0.0005292388 -9.0292182e-05 -0.00013570827 -13.489091 0 Loop time of 5.77431 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4887843566 -13.4890907079 -13.4890907079 Force two-norm initial, final = 0.0780606 2.55836e-06 Force max component initial, final = 0.0703197 1.715e-06 Final line search alpha, max atom move = 1 1.715e-06 Iterations, force evaluations = 897 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5766 | 5.5766 | 5.5766 | 0.0 | 96.58 Neigh | 0.02597 | 0.02597 | 0.02597 | 0.0 | 0.45 Comm | 0.044234 | 0.044234 | 0.044234 | 0.0 | 0.77 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.02 Other | | 0.1264 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 26 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 : 1679581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679581 -13.493872 -13.493872 -7.4071797 6.9609223 -8.2440962 -20.938365 -13.493872 0 1679600 -13.494111 -13.494111 0.50499229 0.80506332 0.18773877 0.52217478 -13.494111 0 1679700 -13.494149 -13.494149 -0.19430675 -0.31260968 -0.1717686 -0.098541989 -13.494149 0 1679800 -13.494149 -13.494149 -0.012813624 0.066014807 -0.0090165053 -0.095439174 -13.494149 0 1679900 -13.494149 -13.494149 0.00032134844 1.1627113e-05 0.00015102858 0.00080138963 -13.494149 0 1680000 -13.494149 -13.494149 9.8307021e-05 0.00081388754 0.00052979574 -0.0010487622 -13.494149 0 1680100 -13.494149 -13.494149 -2.8941923e-05 -1.9175476e-05 -8.4945536e-05 1.7295244e-05 -13.494149 0 1680130 -13.494149 -13.494149 -2.3922343e-06 -1.7282159e-05 -5.0664114e-06 1.5171868e-05 -13.494149 0 Loop time of 3.67476 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4938722234 -13.4941491802 -13.4941491802 Force two-norm initial, final = 0.0776236 7.73176e-08 Force max component initial, final = 0.0678609 5.59863e-08 Final line search alpha, max atom move = 1 5.59863e-08 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5393 | 3.5393 | 3.5393 | 0.0 | 96.31 Neigh | 0.0259 | 0.0259 | 0.0259 | 0.0 | 0.70 Comm | 0.02824 | 0.02824 | 0.02824 | 0.0 | 0.77 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.02 Other | | 0.08056 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 1680130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680130 -13.497725 -13.497725 -5.5193555 7.9073216 -8.7832381 -15.68215 -13.497725 0 1680200 -13.497878 -13.497878 0.10750083 0.11021867 0.10575492 0.1065289 -13.497878 0 1680300 -13.497881 -13.497881 -0.0057135675 -0.029550537 0.021175983 -0.0087661485 -13.497881 0 1680400 -13.497882 -13.497882 -0.0030522745 -0.035094532 -0.0037220213 0.02965973 -13.497882 0 1680500 -13.497882 -13.497882 -0.0037648757 0.015353052 0.039206437 -0.065854117 -13.497882 0 1680600 -13.497882 -13.497882 0.00088131863 -0.0010503553 -7.2260728e-05 0.0037665719 -13.497882 0 1680700 -13.497882 -13.497882 0.00027976571 0.00098940989 0.0017722782 -0.001922391 -13.497882 0 1680800 -13.497882 -13.497882 -0.00010398696 -0.00011093369 -0.00013490829 -6.6118895e-05 -13.497882 0 1680828 -13.497882 -13.497882 7.5638287e-05 3.3440236e-05 6.476894e-05 0.00012870568 -13.497882 0 Loop time of 4.47607 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4977246537 -13.4978818823 -13.4978818823 Force two-norm initial, final = 0.0644957 4.82201e-07 Force max component initial, final = 0.0508128 4.17052e-07 Final line search alpha, max atom move = 1 4.17052e-07 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3218 | 4.3218 | 4.3218 | 0.0 | 96.55 Neigh | 0.020925 | 0.020925 | 0.020925 | 0.0 | 0.47 Comm | 0.034386 | 0.034386 | 0.034386 | 0.0 | 0.77 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.02 Other | | 0.09812 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 1680828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680828 -13.499072 -13.499072 -1.7446262 8.6530353 -8.6239554 -5.2629585 -13.499072 0 1680900 -13.499095 -13.499095 -0.21346534 -0.33373252 -0.20589425 -0.10076924 -13.499095 0 1681000 -13.499095 -13.499095 -0.0072661473 -0.042147486 0.0095700979 0.010778946 -13.499095 0 1681100 -13.499096 -13.499096 -0.0061202165 -0.010466869 -0.010815114 0.0029213333 -13.499096 0 1681200 -13.499096 -13.499096 0.006369021 0.0048743279 0.011593483 0.0026392523 -13.499096 0 1681300 -13.499096 -13.499096 -0.0017239728 0.0014281259 -0.0038194985 -0.0027805459 -13.499096 0 1681400 -13.499096 -13.499096 3.751774e-07 3.1340486e-06 -2.4947994e-06 4.8628298e-07 -13.499096 0 1681484 -13.499096 -13.499096 -1.5143568e-07 3.250369e-07 -4.5436943e-07 -3.2497449e-07 -13.499096 0 Loop time of 4.3961 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4990722246 -13.4990955159 -13.4990955159 Force two-norm initial, final = 0.0432465 2.29001e-09 Force max component initial, final = 0.0280322 1.47217e-09 Final line search alpha, max atom move = 1 1.47217e-09 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2563 | 4.2563 | 4.2563 | 0.0 | 96.82 Neigh | 0.010099 | 0.010099 | 0.010099 | 0.0 | 0.23 Comm | 0.032819 | 0.032819 | 0.032819 | 0.0 | 0.75 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.02 Other | | 0.09601 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 10 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 : 1681484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681484 -13.496796 -13.496796 3.5627712 8.9095739 -7.6060421 9.3847819 -13.496796 0 1681500 -13.496846 -13.496846 0.19799509 -0.13474687 -0.41301741 1.1417496 -13.496846 0 1681600 -13.496852 -13.496852 -0.037447602 -0.0115759 -0.26393025 0.16316334 -13.496852 0 1681700 -13.496853 -13.496853 -0.0081376362 -0.095580468 0.092716266 -0.021548707 -13.496853 0 1681800 -13.496853 -13.496853 0.068226256 0.061671396 0.11684841 0.026158961 -13.496853 0 1681900 -13.496853 -13.496853 0.037463221 0.056756701 0.05449125 0.0011417113 -13.496853 0 1682000 -13.496853 -13.496853 0.013080421 0.012822766 0.011738121 0.014680375 -13.496853 0 1682100 -13.496853 -13.496853 0.0039395808 0.00028846853 0.00015960763 0.011370666 -13.496853 0 1682200 -13.496853 -13.496853 0.00069554683 0.00095174892 0.00042702971 0.00070786185 -13.496853 0 1682300 -13.496853 -13.496853 0.0014845358 -0.0010729167 0.0040886228 0.0014379014 -13.496853 0 1682400 -13.496853 -13.496853 0.00145686 0.0026062155 0.00036124242 0.001403122 -13.496853 0 1682500 -13.496853 -13.496853 0.00055220589 -0.00047100158 0.0014569671 0.00067065211 -13.496853 0 1682600 -13.496853 -13.496853 -0.00073101569 -0.0010330789 -0.0012555569 9.5588669e-05 -13.496853 0 1682700 -13.496853 -13.496853 -4.5643735e-05 -9.6885735e-05 -5.9731486e-05 1.9686016e-05 -13.496853 0 1682800 -13.496853 -13.496853 -1.4139557e-07 -2.1355287e-07 -1.5541854e-07 -5.521529e-08 -13.496853 0 1682810 -13.496853 -13.496853 -1.0842992e-06 -1.0581359e-07 -5.883326e-07 -2.5587513e-06 -13.496853 0 Loop time of 8.59195 on 1 procs for 1326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4967963828 -13.4968530338 -13.4968530338 Force two-norm initial, final = 0.0490561 8.52009e-09 Force max component initial, final = 0.0304011 8.28862e-09 Final line search alpha, max atom move = 1 8.28862e-09 Iterations, force evaluations = 1326 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3335 | 8.3335 | 8.3335 | 0.0 | 96.99 Neigh | 0.004987 | 0.004987 | 0.004987 | 0.0 | 0.06 Comm | 0.063261 | 0.063261 | 0.063261 | 0.0 | 0.74 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.02 Other | | 0.1885 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682810 -13.490653 -13.490653 9.4660482 8.2397745 -5.8864665 26.044837 -13.490653 0 1682900 -13.491035 -13.491035 0.10065101 0.40468729 0.49084554 -0.5935798 -13.491035 0 1683000 -13.491036 -13.491036 0.074231257 0.19994928 0.14347559 -0.1207311 -13.491036 0 1683100 -13.491036 -13.491036 -0.036026033 -0.030131094 -0.030297092 -0.047649914 -13.491036 0 1683200 -13.491036 -13.491036 0.00029748284 0.0017287237 -0.00084091092 4.6357755e-06 -13.491036 0 1683300 -13.491036 -13.491036 0.0017668216 0.0030191282 0.00033509534 0.0019462413 -13.491036 0 1683400 -13.491036 -13.491036 0.00013693219 0.0011722794 -0.00034099356 -0.00042048924 -13.491036 0 1683500 -13.491036 -13.491036 0.00074536412 0.0011697871 0.00039206904 0.00067423617 -13.491036 0 1683600 -13.491036 -13.491036 -0.0014957688 -0.0012768255 -0.0014483559 -0.0017621251 -13.491036 0 1683700 -13.491036 -13.491036 -2.3171841e-05 -1.6529549e-05 -2.1694275e-05 -3.1291698e-05 -13.491036 0 1683800 -13.491036 -13.491036 -2.0216514e-06 1.7652859e-06 4.109143e-06 -1.1939383e-05 -13.491036 0 1683867 -13.491036 -13.491036 2.7695417e-10 -2.29915e-08 2.8397094e-08 -4.5747315e-09 -13.491036 0 Loop time of 6.90841 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4906529124 -13.4910359141 -13.4910359141 Force two-norm initial, final = 0.0922983 1.65133e-09 Force max component initial, final = 0.0843788 5.06433e-10 Final line search alpha, max atom move = 0.5 2.53217e-10 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6797 | 6.6797 | 6.6797 | 0.0 | 96.69 Neigh | 0.026379 | 0.026379 | 0.026379 | 0.0 | 0.38 Comm | 0.051532 | 0.051532 | 0.051532 | 0.0 | 0.75 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.02 Other | | 0.1494 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1683867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683867 -13.481587 -13.481587 14.619082 6.6682047 -3.9296611 41.118703 -13.481587 0 1683900 -13.482404 -13.482404 0.99028062 1.9195765 -0.26744432 1.3187097 -13.482404 0 1684000 -13.482467 -13.482467 -0.0059873532 0.22555575 -0.23067636 -0.01284145 -13.482467 0 1684100 -13.482467 -13.482467 -0.02759955 -0.0040664381 -0.045296636 -0.033435575 -13.482467 0 1684200 -13.482467 -13.482467 0.034835881 0.00014642969 0.066887211 0.037474002 -13.482467 0 1684300 -13.482467 -13.482467 0.002988226 0.013578233 -0.0035318271 -0.0010817278 -13.482467 0 1684400 -13.482467 -13.482467 0.00014234817 0.00027007796 0.000104643 5.2323553e-05 -13.482467 0 1684500 -13.482467 -13.482467 9.999108e-07 8.9740204e-07 1.1724084e-06 9.2992196e-07 -13.482467 0 1684573 -13.482467 -13.482467 -1.7700836e-09 1.408191e-08 -7.1604612e-10 -1.8676115e-08 -13.482467 0 Loop time of 4.58096 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4815870339 -13.4824673041 -13.4824673041 Force two-norm initial, final = 0.138416 2.77936e-09 Force max component initial, final = 0.133252 5.40457e-10 Final line search alpha, max atom move = 0.5 2.70229e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.413 | 4.413 | 4.413 | 0.0 | 96.33 Neigh | 0.032737 | 0.032737 | 0.032737 | 0.0 | 0.71 Comm | 0.035278 | 0.035278 | 0.035278 | 0.0 | 0.77 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.02 Other | | 0.09906 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 37 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 : 1684573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684573 -13.471126 -13.471126 17.34933 4.2453056 -2.2857515 50.088436 -13.471126 0 1684600 -13.472285 -13.472285 -6.0931682 -8.819097 -0.60284416 -8.8575635 -13.472285 0 1684700 -13.472389 -13.472389 -0.037510156 -0.039693418 -0.072070137 -0.00076691201 -13.472389 0 1684800 -13.472389 -13.472389 0.043363588 0.09004868 0.11917441 -0.07913233 -13.472389 0 1684900 -13.472389 -13.472389 0.0094539907 0.012895158 -0.0013062699 0.016773084 -13.472389 0 1685000 -13.472389 -13.472389 0.00050530806 0.0012756475 -0.00062373898 0.00086401565 -13.472389 0 1685100 -13.472389 -13.472389 -0.00049373999 -0.0034109387 0.0031227662 -0.0011930475 -13.472389 0 1685200 -13.472389 -13.472389 -1.3519035e-05 -2.9119546e-06 -2.612986e-05 -1.1515291e-05 -13.472389 0 1685279 -13.472389 -13.472389 9.3958279e-10 2.3885791e-08 -3.1458169e-08 1.0391125e-08 -13.472389 0 Loop time of 4.65379 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4711258064 -13.472389382 -13.472389382 Force two-norm initial, final = 0.166609 5.12484e-09 Force max component initial, final = 0.162391 1.13712e-09 Final line search alpha, max atom move = 0.5 5.6856e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4695 | 4.4695 | 4.4695 | 0.0 | 96.04 Neigh | 0.044767 | 0.044767 | 0.044767 | 0.0 | 0.96 Comm | 0.036983 | 0.036983 | 0.036983 | 0.0 | 0.79 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.02 Other | | 0.1015 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 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 : 1685279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685279 -13.460547 -13.460547 18.363474 2.1659187 -1.0171738 53.941678 -13.460547 0 1685300 -13.461825 -13.461825 4.2729143 -4.3791544 10.802038 6.3958594 -13.461825 0 1685400 -13.461958 -13.461958 0.24921798 -0.031270744 0.26142522 0.51749948 -13.461958 0 1685500 -13.461963 -13.461963 0.013828632 0.0073621011 0.0093472221 0.024776572 -13.461963 0 1685600 -13.461963 -13.461963 0.016240052 -0.018385109 0.055132771 0.011972493 -13.461963 0 1685700 -13.461963 -13.461963 0.0034578605 -0.0009969994 0.010050194 0.0013203865 -13.461963 0 1685800 -13.461963 -13.461963 0.002030879 0.0040943773 -0.0003836431 0.0023819027 -13.461963 0 1685900 -13.461963 -13.461963 0.00045384035 0.00071671001 0.00030403786 0.00034077319 -13.461963 0 1686000 -13.461963 -13.461963 -1.2459984e-05 -2.6515655e-05 4.0060048e-06 -1.4870301e-05 -13.461963 0 1686100 -13.461963 -13.461963 -2.740813e-06 -3.6239874e-06 -6.7508637e-06 2.152412e-06 -13.461963 0 1686183 -13.461963 -13.461963 1.150731e-07 2.2970175e-07 1.1489362e-07 6.239246e-10 -13.461963 0 Loop time of 5.77229 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 = -13.4605468843 -13.4619628225 -13.4619628225 Force two-norm initial, final = 0.178777 1.11663e-09 Force max component initial, final = 0.174977 7.45638e-10 Final line search alpha, max atom move = 1 7.45638e-10 Iterations, force evaluations = 904 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5684 | 5.5684 | 5.5684 | 0.0 | 96.47 Neigh | 0.032351 | 0.032351 | 0.032351 | 0.0 | 0.56 Comm | 0.044346 | 0.044346 | 0.044346 | 0.0 | 0.77 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.02 Other | | 0.126 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 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 : 1686183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686183 -13.450623 -13.450623 17.655536 0.082989002 -0.28453235 53.168152 -13.450623 0 1686200 -13.451812 -13.451812 0.43432757 7.4629205 7.6261762 -13.786114 -13.451812 0 1686300 -13.451968 -13.451968 0.069013344 0.049365734 -0.063286059 0.22096036 -13.451968 0 1686400 -13.451969 -13.451969 -0.12959191 -0.069691398 -0.27336886 -0.045715465 -13.451969 0 1686500 -13.451969 -13.451969 -0.020830988 -0.073547841 -0.0057304441 0.016785322 -13.451969 0 1686600 -13.451969 -13.451969 0.001472937 0.0011342321 0.0012930614 0.0019915176 -13.451969 0 1686700 -13.451969 -13.451969 -0.00012026385 -0.00013592486 -0.00017025037 -5.4616319e-05 -13.451969 0 1686800 -13.451969 -13.451969 2.1963829e-07 2.5102345e-07 2.4293653e-07 1.649549e-07 -13.451969 0 1686900 -13.451969 -13.451969 8.6739028e-11 -5.5925967e-09 6.8382754e-09 -9.8546167e-10 -13.451969 0 1686947 -13.451969 -13.451969 -2.0916361e-08 -1.3584065e-08 -3.1322929e-08 -1.7842088e-08 -13.451969 0 Loop time of 4.9776 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4506227181 -13.4519693805 -13.4519693805 Force two-norm initial, final = 0.176045 1.25505e-10 Force max component initial, final = 0.172569 1.0172e-10 Final line search alpha, max atom move = 1 1.0172e-10 Iterations, force evaluations = 764 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7945 | 4.7945 | 4.7945 | 0.0 | 96.32 Neigh | 0.03465 | 0.03465 | 0.03465 | 0.0 | 0.70 Comm | 0.038779 | 0.038779 | 0.038779 | 0.0 | 0.78 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.02 Other | | 0.1086 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 1686947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686947 -13.441699 -13.441699 16.232303 -1.2775735 0.1505542 49.823929 -13.441699 0 1687000 -13.442818 -13.442818 0.1123583 0.25835834 0.24223521 -0.16351866 -13.442818 0 1687100 -13.442862 -13.442862 0.025314985 0.058962172 -0.010309619 0.027292403 -13.442862 0 1687200 -13.442863 -13.442863 0.02375204 -0.0017403261 0.059943901 0.013052546 -13.442863 0 1687300 -13.442863 -13.442863 0.021862482 0.19263136 -0.17440671 0.047362796 -13.442863 0 1687400 -13.442863 -13.442863 2.2045068e-05 -0.00079595904 8.345124e-05 0.00077864301 -13.442863 0 1687500 -13.442863 -13.442863 1.3480528e-05 1.6717523e-05 1.0063064e-05 1.3660996e-05 -13.442863 0 1687600 -13.442863 -13.442863 -1.1299057e-08 -4.3186791e-08 4.2498184e-07 -4.1569222e-07 -13.442863 0 1687653 -13.442863 -13.442863 2.2660539e-10 1.072395e-08 -1.0992013e-08 9.4787929e-10 -13.442863 0 Loop time of 4.68988 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4416985965 -13.4428627937 -13.4428627937 Force two-norm initial, final = 0.164993 1.30856e-10 Force max component initial, final = 0.16181 3.57159e-11 Final line search alpha, max atom move = 0.5 1.7858e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5157 | 4.5157 | 4.5157 | 0.0 | 96.29 Neigh | 0.03389 | 0.03389 | 0.03389 | 0.0 | 0.72 Comm | 0.036622 | 0.036622 | 0.036622 | 0.0 | 0.78 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.02 Other | | 0.1027 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1687653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687653 -13.433925 -13.433925 14.428737 -1.6523565 0.2926913 44.645877 -13.433925 0 1687700 -13.434802 -13.434802 0.97371325 0.7657478 1.4385953 0.71679667 -13.434802 0 1687800 -13.434862 -13.434862 -0.049088634 -0.060866528 -0.045551128 -0.040848245 -13.434862 0 1687900 -13.434862 -13.434862 0.10662929 0.13181048 0.11657149 0.071505917 -13.434862 0 1688000 -13.434862 -13.434862 -0.0043615312 0.0016615492 0.00010307822 -0.014849221 -13.434862 0 1688100 -13.434862 -13.434862 -0.0053323022 -0.021019284 -0.0063170044 0.011339382 -13.434862 0 1688200 -13.434862 -13.434862 -0.004351694 0.0014344744 0.0043232469 -0.018812803 -13.434862 0 1688300 -13.434862 -13.434862 0.00098212021 0.00090901377 0.00061587473 0.0014214721 -13.434862 0 1688359 -13.434862 -13.434862 -1.216445e-08 -5.8467954e-07 9.1806351e-07 -3.6987732e-07 -13.434862 0 Loop time of 4.54827 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4339251433 -13.434862321 -13.434862321 Force two-norm initial, final = 0.147903 3.09302e-07 Force max component initial, final = 0.145075 6.324e-08 Final line search alpha, max atom move = 0.5 3.162e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3838 | 4.3838 | 4.3838 | 0.0 | 96.38 Neigh | 0.02836 | 0.02836 | 0.02836 | 0.0 | 0.62 Comm | 0.035389 | 0.035389 | 0.035389 | 0.0 | 0.78 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.09975 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1688359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688359 -13.427304 -13.427304 12.332875 -2.0832514 0.48761188 38.594264 -13.427304 0 1688400 -13.427956 -13.427956 1.7187231 3.9993804 -0.05384561 1.2106346 -13.427956 0 1688500 -13.428009 -13.428009 -0.058436594 -0.70376496 0.00084088831 0.52761428 -13.428009 0 1688600 -13.42801 -13.42801 0.018950034 0.007887198 -0.061035217 0.10999812 -13.42801 0 1688700 -13.42801 -13.42801 0.00039470288 0.0043227276 0.004226163 -0.0073647819 -13.42801 0 1688800 -13.42801 -13.42801 0.005125553 0.0020086049 0.0044064472 0.0089616069 -13.42801 0 1688900 -13.42801 -13.42801 -4.0242017e-05 -0.00012601867 -0.00036412691 0.00036941953 -13.42801 0 1689000 -13.42801 -13.42801 -5.2994746e-05 -4.9997418e-05 -4.3350516e-05 -6.5636305e-05 -13.42801 0 1689100 -13.42801 -13.42801 -5.2913703e-05 -7.1741577e-06 -8.6984983e-05 -6.4581967e-05 -13.42801 0 1689144 -13.42801 -13.42801 4.0194834e-06 2.1715021e-05 -2.8173584e-05 1.8517013e-05 -13.42801 0 Loop time of 5.17015 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 = -13.4273044591 -13.4280098358 -13.4280098358 Force two-norm initial, final = 0.127977 1.32573e-07 Force max component initial, final = 0.125476 9.16346e-08 Final line search alpha, max atom move = 1 9.16346e-08 Iterations, force evaluations = 785 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9787 | 4.9787 | 4.9787 | 0.0 | 96.30 Neigh | 0.037025 | 0.037025 | 0.037025 | 0.0 | 0.72 Comm | 0.040099 | 0.040099 | 0.040099 | 0.0 | 0.78 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.02 Other | | 0.1133 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689144 -13.421793 -13.421793 10.235416 -2.1715166 0.43025756 32.447508 -13.421793 0 1689200 -13.422275 -13.422275 -0.98680877 -0.046789674 -1.9352566 -0.97838002 -13.422275 0 1689300 -13.422296 -13.422296 0.0055491425 -0.021468203 0.032633153 0.0054824769 -13.422296 0 1689400 -13.422296 -13.422296 0.0036056967 0.0052406119 0.0042946748 0.0012818033 -13.422296 0 1689500 -13.422296 -13.422296 -0.0016716784 0.046055131 0.031331657 -0.082401824 -13.422296 0 1689600 -13.422296 -13.422296 0.00025294846 -0.00031551107 -0.00050529169 0.0015796481 -13.422296 0 1689700 -13.422296 -13.422296 -1.6690849e-06 1.9155005e-06 -3.3194214e-05 2.6271459e-05 -13.422296 0 1689800 -13.422296 -13.422296 -2.9197276e-07 -1.3251562e-07 -1.548388e-06 8.0498533e-07 -13.422296 0 1689900 -13.422296 -13.422296 4.1403394e-08 5.2160539e-08 6.4834304e-09 6.5566214e-08 -13.422296 0 1690000 -13.422296 -13.422296 -2.2891362e-09 4.5188619e-09 -4.8489449e-09 -6.5373258e-09 -13.422296 0 1690100 -13.422296 -13.422296 4.1044181e-12 -3.9200562e-11 -1.3351055e-10 1.8502437e-10 -13.422296 0 1690152 -13.422296 -13.422296 -1.3320277e-11 -2.6133692e-11 -4.8965191e-11 3.5138053e-11 -13.422296 0 Loop time of 6.49611 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4217931551 -13.4222960832 -13.4222960832 Force two-norm initial, final = 0.107681 2.39795e-13 Force max component initial, final = 0.105541 1.59324e-13 Final line search alpha, max atom move = 1 1.59324e-13 Iterations, force evaluations = 1008 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2787 | 6.2787 | 6.2787 | 0.0 | 96.65 Neigh | 0.025988 | 0.025988 | 0.025988 | 0.0 | 0.40 Comm | 0.048843 | 0.048843 | 0.048843 | 0.0 | 0.75 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.02 Other | | 0.1413 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1690152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690152 -13.417348 -13.417348 8.0952255 -2.1777201 0.23733598 26.226061 -13.417348 0 1690200 -13.417671 -13.417671 -0.16847988 1.0310908 -2.0341325 0.49760208 -13.417671 0 1690300 -13.417681 -13.417681 -0.0066094617 -0.0070845763 0.0042177256 -0.016961534 -13.417681 0 1690400 -13.417681 -13.417681 0.0050561872 0.022858274 0.0047740217 -0.012463734 -13.417681 0 1690500 -13.417681 -13.417681 -0.00038056508 -0.00095360342 -0.00035215847 0.00016406664 -13.417681 0 1690507 -13.417681 -13.417681 7.8318745e-07 5.1069365e-06 -4.5605328e-06 1.8031586e-06 -13.417681 0 Loop time of 2.28922 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.417347822 -13.4176812954 -13.4176812954 Force two-norm initial, final = 0.087145 8.06683e-07 Force max component initial, final = 0.0853386 1.70183e-07 Final line search alpha, max atom move = 0.5 8.50917e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2004 | 2.2004 | 2.2004 | 0.0 | 96.12 Neigh | 0.020442 | 0.020442 | 0.020442 | 0.0 | 0.89 Comm | 0.018088 | 0.018088 | 0.018088 | 0.0 | 0.79 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.02 Other | | 0.04982 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1690507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690507 -13.413912 -13.413912 6.3636765 -1.5977004 0.32463834 20.364092 -13.413912 0 1690600 -13.414114 -13.414114 0.0089264744 -0.095148905 0.15049608 -0.028567752 -13.414114 0 1690700 -13.414115 -13.414115 0.0074384555 -0.097222488 -0.10295174 0.22248959 -13.414115 0 1690800 -13.414115 -13.414115 0.0092642029 0.020961601 0.012103612 -0.0052726048 -13.414115 0 1690900 -13.414115 -13.414115 0.045778708 0.037925092 0.052813315 0.046597716 -13.414115 0 1691000 -13.414115 -13.414115 0.0017323791 0.0016520601 0.0014274121 0.0021176652 -13.414115 0 1691054 -13.414115 -13.414115 0.0033966356 0.0026326844 0.0024566436 0.0051005789 -13.414115 0 Loop time of 3.51126 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4139123397 -13.4141153891 -13.4141153891 Force two-norm initial, final = 0.0676453 2.03832e-05 Force max component initial, final = 0.0662856 1.66026e-05 Final line search alpha, max atom move = 1 1.66026e-05 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3935 | 3.3935 | 3.3935 | 0.0 | 96.65 Neigh | 0.014504 | 0.014504 | 0.014504 | 0.0 | 0.41 Comm | 0.026331 | 0.026331 | 0.026331 | 0.0 | 0.75 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.02 Other | | 0.07626 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1691054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691054 -13.411447 -13.411447 4.3763739 -1.5304145 0.27688965 14.382647 -13.411447 0 1691100 -13.411547 -13.411547 -0.40821257 -1.1746543 -0.35319559 0.30321219 -13.411547 0 1691200 -13.411551 -13.411551 -0.0053125978 -0.016159447 -0.0093842939 0.0096059474 -13.411551 0 1691300 -13.411551 -13.411551 0.018333007 -0.0032496789 0.0024831927 0.055765507 -13.411551 0 1691400 -13.411551 -13.411551 0.013733581 0.01569136 0.013347202 0.012162182 -13.411551 0 1691500 -13.411551 -13.411551 0.0023708459 0.0045061391 0.0071693809 -0.0045629824 -13.411551 0 1691600 -13.411551 -13.411551 -7.672988e-05 -3.8511433e-05 -3.0975288e-05 -0.00016070292 -13.411551 0 1691700 -13.411551 -13.411551 2.8996716e-05 -2.3389302e-05 -7.2008948e-05 0.0001823884 -13.411551 0 1691800 -13.411551 -13.411551 1.4969774e-06 7.9215108e-07 5.2906781e-07 3.1697134e-06 -13.411551 0 1691900 -13.411551 -13.411551 1.7575119e-06 2.4272237e-06 3.0863798e-06 -2.410679e-07 -13.411551 0 1692000 -13.411551 -13.411551 8.1009612e-07 5.5636496e-07 1.6956299e-06 1.782935e-07 -13.411551 0 1692100 -13.411551 -13.411551 9.2193962e-07 2.8725218e-06 1.192789e-06 -1.2994919e-06 -13.411551 0 1692116 -13.411551 -13.411551 -1.6396569e-08 -6.9776912e-08 -3.1120811e-07 3.3179532e-07 -13.411551 0 Loop time of 6.76584 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.411446633 -13.4115510975 -13.4115510975 Force two-norm initial, final = 0.0479185 2.49465e-09 Force max component initial, final = 0.0468281 1.08029e-09 Final line search alpha, max atom move = 0.5 5.40143e-10 Iterations, force evaluations = 1062 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5558 | 6.5558 | 6.5558 | 0.0 | 96.90 Neigh | 0.0088027 | 0.0088027 | 0.0088027 | 0.0 | 0.13 Comm | 0.050807 | 0.050807 | 0.050807 | 0.0 | 0.75 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.02 Other | | 0.1491 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1692116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692116 -13.409922 -13.409922 2.7775715 -0.74306777 0.070161029 9.0056213 -13.409922 0 1692200 -13.409962 -13.409962 0.014204974 0.03262002 0.023200207 -0.013205304 -13.409962 0 1692300 -13.409962 -13.409962 -0.023717722 0.0012246086 0.027661593 -0.10003937 -13.409962 0 1692400 -13.409962 -13.409962 0.020112067 0.026163506 0.0083212155 0.02585148 -13.409962 0 1692500 -13.409962 -13.409962 0.00028153354 0.00013367416 0.00011032488 0.00060060158 -13.409962 0 1692600 -13.409962 -13.409962 -4.603082e-05 -4.8287867e-05 -0.0002080458 0.00011824121 -13.409962 0 1692700 -13.409962 -13.409962 -0.00016804139 -0.00025912508 3.8102702e-05 -0.00028310179 -13.409962 0 1692800 -13.409962 -13.409962 1.3183642e-06 -4.542807e-05 -8.2428722e-06 5.7626035e-05 -13.409962 0 1692845 -13.409962 -13.409962 3.3231586e-08 4.5876218e-08 1.2939599e-06 -1.2401414e-06 -13.409962 0 Loop time of 4.78024 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.409921531 -13.409962488 -13.409962488 Force two-norm initial, final = 0.0299243 2.10326e-07 Force max component initial, final = 0.0293266 4.71339e-08 Final line search alpha, max atom move = 0.5 2.35669e-08 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6299 | 4.6299 | 4.6299 | 0.0 | 96.86 Neigh | 0.0082738 | 0.0082738 | 0.0082738 | 0.0 | 0.17 Comm | 0.035696 | 0.035696 | 0.035696 | 0.0 | 0.75 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.02 Other | | 0.1054 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1692845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692845 -13.409319 -13.409319 1.2850644 -0.049323812 0.078376575 3.8261403 -13.409319 0 1692900 -13.409326 -13.409326 0.011087226 0.069890391 0.055808063 -0.092436777 -13.409326 0 1693000 -13.409327 -13.409327 -0.0055245376 -0.0096628899 -0.0085384321 0.0016277093 -13.409327 0 1693100 -13.409327 -13.409327 0.0028395125 0.0059934185 0.0035811825 -0.0010560635 -13.409327 0 1693200 -13.409327 -13.409327 0.010546636 0.010559646 0.01073994 0.010340324 -13.409327 0 1693288 -13.409327 -13.409327 0.00046948192 -0.0017110089 0.0013394 0.0017800547 -13.409327 0 Loop time of 2.82735 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 = -13.4093194878 -13.4093265496 -13.4093265496 Force two-norm initial, final = 0.0126571 9.2863e-06 Force max component initial, final = 0.0124612 5.79743e-06 Final line search alpha, max atom move = 1 5.79743e-06 Iterations, force evaluations = 443 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7406 | 2.7406 | 2.7406 | 0.0 | 96.93 Neigh | 0.003195 | 0.003195 | 0.003195 | 0.0 | 0.11 Comm | 0.021055 | 0.021055 | 0.021055 | 0.0 | 0.74 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.02 Other | | 0.06191 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693288 -13.40962 -13.40962 -0.56600481 0.018268277 0.040881408 -1.7571641 -13.40962 0 1693300 -13.409621 -13.409621 -0.0034537104 -0.0089492615 -0.38142048 0.38000861 -13.409621 0 1693400 -13.409621 -13.409621 0.067480203 0.11521136 0.022941373 0.064287873 -13.409621 0 1693500 -13.409621 -13.409621 -0.0012169856 0.00060649588 -0.0042212899 -3.6162845e-05 -13.409621 0 1693600 -13.409621 -13.409621 0.0017061638 0.01127124 -0.0060538096 -9.8939484e-05 -13.409621 0 1693700 -13.409621 -13.409621 -0.00032827015 -0.0001478628 -4.221374e-05 -0.00079473392 -13.409621 0 1693786 -13.409621 -13.409621 -3.9950947e-05 -0.00032779716 -0.00038678104 0.00059472535 -13.409621 0 Loop time of 3.14576 on 1 procs for 498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4096199847 -13.4096214192 -13.4096214192 Force two-norm initial, final = 0.00580652 3.53668e-06 Force max component initial, final = 0.00572316 1.93704e-06 Final line search alpha, max atom move = 1 1.93704e-06 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0502 | 3.0502 | 3.0502 | 0.0 | 96.96 Neigh | 0.0017498 | 0.0017498 | 0.0017498 | 0.0 | 0.06 Comm | 0.023621 | 0.023621 | 0.023621 | 0.0 | 0.75 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.02 Other | | 0.06952 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 1693786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693786 -13.410828 -13.410828 -2.0662591 0.6450171 -0.15122704 -6.6925673 -13.410828 0 1693800 -13.410847 -13.410847 0.2316586 0.053655671 0.34159264 0.29972748 -13.410847 0 1693900 -13.410851 -13.410851 0.3419862 0.36492711 0.13136112 0.52967036 -13.410851 0 1694000 -13.410852 -13.410852 0.074177338 0.11536268 0.067156225 0.040013114 -13.410852 0 1694100 -13.410852 -13.410852 0.0059481334 0.0045621076 0.011055381 0.0022269117 -13.410852 0 1694200 -13.410852 -13.410852 0.002337014 0.0024921344 0.0025401356 0.001978772 -13.410852 0 1694300 -13.410852 -13.410852 2.4682205e-05 2.6908397e-05 2.8275541e-05 1.8862676e-05 -13.410852 0 1694400 -13.410852 -13.410852 1.2274723e-05 2.5626174e-05 2.3506105e-05 -1.2308111e-05 -13.410852 0 1694500 -13.410852 -13.410852 -4.9822438e-07 1.369269e-06 -5.150903e-07 -2.3488519e-06 -13.410852 0 1694600 -13.410852 -13.410852 1.2015029e-07 8.1643694e-08 7.4634308e-08 2.0417285e-07 -13.410852 0 1694614 -13.410852 -13.410852 -2.50656e-09 3.3804104e-09 3.9452472e-08 -5.0352563e-08 -13.410852 0 Loop time of 5.32345 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.410827862 -13.4108517068 -13.4108517068 Force two-norm initial, final = 0.02227 2.14998e-10 Force max component initial, final = 0.0217975 1.63996e-10 Final line search alpha, max atom move = 1 1.63996e-10 Iterations, force evaluations = 828 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.161 | 5.161 | 5.161 | 0.0 | 96.95 Neigh | 0.0047872 | 0.0047872 | 0.0047872 | 0.0 | 0.09 Comm | 0.039386 | 0.039386 | 0.039386 | 0.0 | 0.74 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.02 Other | | 0.1172 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1694614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694614 -13.412964 -13.412964 -3.6151311 0.98971898 -0.19747439 -11.637638 -13.412964 0 1694700 -13.413036 -13.413036 -0.020855553 0.0010059663 0.03648219 -0.10005481 -13.413036 0 1694800 -13.413037 -13.413037 -0.087546144 -0.13056841 -0.13567775 0.0036077257 -13.413037 0 1694900 -13.413037 -13.413037 -0.092372721 -0.20145811 -0.1053818 0.029721747 -13.413037 0 1695000 -13.413038 -13.413038 0.001125569 -0.0040723021 -0.00058742405 0.0080364332 -13.413038 0 1695100 -13.413038 -13.413038 0.0061446613 0.0029584546 0.012109418 0.0033661117 -13.413038 0 1695200 -13.413038 -13.413038 -1.9561986e-06 1.0226231e-05 1.0487137e-05 -2.6581964e-05 -13.413038 0 1695300 -13.413038 -13.413038 -2.3872786e-06 -4.4864306e-06 -2.8115125e-06 1.3610725e-07 -13.413038 0 1695400 -13.413038 -13.413038 1.4379269e-07 4.5881102e-07 3.6348456e-07 -3.909175e-07 -13.413038 0 1695500 -13.413038 -13.413038 -7.7096687e-07 -8.6031731e-07 -7.6084847e-07 -6.9173483e-07 -13.413038 0 1695600 -13.413038 -13.413038 1.7224323e-07 -1.6203236e-09 -8.6875939e-08 6.0522594e-07 -13.413038 0 1695677 -13.413038 -13.413038 7.5696164e-09 8.0522786e-09 6.8520179e-09 7.8045528e-09 -13.413038 0 Loop time of 6.84884 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4129638327 -13.4130377161 -13.4130377161 Force two-norm initial, final = 0.0386867 9.75676e-11 Force max component initial, final = 0.0378999 2.6219e-11 Final line search alpha, max atom move = 0.5 1.31095e-11 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6366 | 6.6366 | 6.6366 | 0.0 | 96.90 Neigh | 0.010291 | 0.010291 | 0.010291 | 0.0 | 0.15 Comm | 0.050471 | 0.050471 | 0.050471 | 0.0 | 0.74 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.02 Other | | 0.15 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1695677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695677 -13.416058 -13.416058 -5.0144824 1.3931099 -0.069736168 -16.366821 -13.416058 0 1695700 -13.416195 -13.416195 -0.49292382 1.3325004 -0.8488335 -1.9624384 -13.416195 0 1695800 -13.416208 -13.416208 -0.10775542 -0.025344159 -0.26760153 -0.030320561 -13.416208 0 1695900 -13.416209 -13.416209 -0.093004479 -0.17863193 -0.034972942 -0.065408566 -13.416209 0 1696000 -13.416209 -13.416209 0.029284809 0.066854195 -0.060917846 0.081918078 -13.416209 0 1696100 -13.416209 -13.416209 0.035266287 0.038409645 0.052986049 0.014403166 -13.416209 0 1696200 -13.416209 -13.416209 -0.0019921325 -0.013209901 -0.0086999863 0.01593349 -13.416209 0 1696300 -13.416209 -13.416209 -0.0014833778 0.00048676772 0.0055518981 -0.010488799 -13.416209 0 1696400 -13.416209 -13.416209 -0.0053231823 -0.0063751282 0.0047151037 -0.014309522 -13.416209 0 1696500 -13.416209 -13.416209 -5.0096288e-05 -0.0034535644 -0.00025231481 0.0035555904 -13.416209 0 1696600 -13.416209 -13.416209 0.00025286367 0.00048064141 0.00071586627 -0.00043791668 -13.416209 0 1696700 -13.416209 -13.416209 -2.3398089e-05 -3.0870722e-05 -3.3597357e-05 -5.7261886e-06 -13.416209 0 1696734 -13.416209 -13.416209 -2.7689357e-09 3.5094143e-08 -7.6789602e-08 3.3388651e-08 -13.416209 0 Loop time of 6.86344 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4160584727 -13.4162092596 -13.4162092596 Force two-norm initial, final = 0.0544131 2.47535e-08 Force max component initial, final = 0.0532925 5.11075e-09 Final line search alpha, max atom move = 0.5 2.55537e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6446 | 6.6446 | 6.6446 | 0.0 | 96.81 Neigh | 0.016581 | 0.016581 | 0.016581 | 0.0 | 0.24 Comm | 0.051075 | 0.051075 | 0.051075 | 0.0 | 0.74 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.02 Other | | 0.1497 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 1696734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696734 -13.420153 -13.420153 -6.6919351 1.6234566 -0.32115032 -21.378112 -13.420153 0 1696800 -13.4204 -13.4204 0.75417249 0.0937732 1.1538697 1.0148745 -13.4204 0 1696900 -13.420408 -13.420408 -0.17274205 0.099830958 -0.92533353 0.30727641 -13.420408 0 1697000 -13.420409 -13.420409 -0.08874573 -0.18686062 0.17847128 -0.25784786 -13.420409 0 1697100 -13.420411 -13.420411 0.048691835 0.089104189 -0.0097825668 0.066753883 -13.420411 0 1697200 -13.420412 -13.420412 0.0015240822 0.00083849091 0.001242415 0.0024913407 -13.420412 0 1697300 -13.420412 -13.420412 -0.0026583794 -0.0010899527 -0.0031643989 -0.0037207867 -13.420412 0 1697400 -13.420412 -13.420412 1.1412875e-05 3.1453816e-05 3.0922266e-06 -3.0741872e-07 -13.420412 0 1697500 -13.420412 -13.420412 4.2754632e-07 5.386534e-06 2.3481778e-06 -6.4520728e-06 -13.420412 0 1697600 -13.420412 -13.420412 -5.7258565e-08 2.0478759e-09 4.0088128e-09 -1.7783238e-07 -13.420412 0 1697615 -13.420412 -13.420412 1.3626504e-07 1.149387e-07 1.4631917e-07 1.4753726e-07 -13.420412 0 Loop time of 5.72874 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.420152707 -13.4204116313 -13.4204116313 Force two-norm initial, final = 0.0710019 8.49981e-10 Force max component initial, final = 0.069594 4.80289e-10 Final line search alpha, max atom move = 1 4.80289e-10 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5343 | 5.5343 | 5.5343 | 0.0 | 96.61 Neigh | 0.025432 | 0.025432 | 0.025432 | 0.0 | 0.44 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 0.75 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.02 Other | | 0.1247 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697615 -13.425297 -13.425297 -8.3015253 1.7124367 -0.47366239 -26.14335 -13.425297 0 1697700 -13.425685 -13.425685 0.040345648 -0.86970838 0.70031493 0.29043039 -13.425685 0 1697800 -13.425692 -13.425692 -0.025115211 -0.00036317325 -0.027891365 -0.047091095 -13.425692 0 1697900 -13.425692 -13.425692 -0.023624928 -0.022585509 -0.026770731 -0.021518543 -13.425692 0 1698000 -13.425692 -13.425692 -0.0054542837 -0.0029121329 -0.0038338052 -0.0096169131 -13.425692 0 1698100 -13.425692 -13.425692 0.00037440403 0.00042796517 0.00036363733 0.00033160958 -13.425692 0 1698200 -13.425692 -13.425692 -0.00024919563 -0.0008766564 -0.00050612638 0.0006351959 -13.425692 0 1698228 -13.425692 -13.425692 0.00012280136 0.00020013043 0.00015409098 1.4182662e-05 -13.425692 0 Loop time of 4.00021 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4252973451 -13.4256924666 -13.4256924666 Force two-norm initial, final = 0.0867626 8.46996e-07 Force max component initial, final = 0.0850809 6.51036e-07 Final line search alpha, max atom move = 1 6.51036e-07 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8474 | 3.8474 | 3.8474 | 0.0 | 96.18 Neigh | 0.032892 | 0.032892 | 0.032892 | 0.0 | 0.82 Comm | 0.031592 | 0.031592 | 0.031592 | 0.0 | 0.79 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.02 Other | | 0.0875 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1698228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698228 -13.431541 -13.431541 -9.798429 1.7061441 -0.43537857 -30.666053 -13.431541 0 1698300 -13.432084 -13.432084 0.20011591 0.93588692 0.12133175 -0.45687094 -13.432084 0 1698400 -13.432096 -13.432096 -0.19185969 -0.15110759 0.023177909 -0.4476494 -13.432096 0 1698500 -13.432098 -13.432098 -0.023901397 0.069255698 -0.10226835 -0.038691543 -13.432098 0 1698600 -13.432098 -13.432098 0.025686165 0.025787715 0.042147821 0.0091229599 -13.432098 0 1698700 -13.432098 -13.432098 0.0046305463 -0.00039924685 0.0038162187 0.010474667 -13.432098 0 1698800 -13.432098 -13.432098 -0.0010180879 -0.0020477223 -0.0024724837 0.0014659424 -13.432098 0 1698900 -13.432098 -13.432098 -0.0014935864 -0.0006231115 -0.0013012495 -0.0025563983 -13.432098 0 1698934 -13.432098 -13.432098 6.7703194e-07 7.4866515e-06 -7.6351499e-06 2.1795942e-06 -13.432098 0 Loop time of 4.5138 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4315413189 -13.4320983831 -13.4320983831 Force two-norm initial, final = 0.101707 8.14871e-07 Force max component initial, final = 0.0997622 2.26617e-07 Final line search alpha, max atom move = 0.5 1.13308e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3503 | 4.3503 | 4.3503 | 0.0 | 96.38 Neigh | 0.028096 | 0.028096 | 0.028096 | 0.0 | 0.62 Comm | 0.035484 | 0.035484 | 0.035484 | 0.0 | 0.79 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.02 Other | | 0.099 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698934 -13.438916 -13.438916 -11.149209 1.6643401 -0.22381684 -34.88815 -13.438916 0 1699000 -13.439626 -13.439626 0.17616718 0.047176974 0.2686062 0.21271836 -13.439626 0 1699100 -13.439646 -13.439646 0.1146467 0.2341622 0.048256453 0.061521449 -13.439646 0 1699200 -13.439648 -13.439648 0.1556134 0.16707527 0.092208532 0.20755641 -13.439648 0 1699300 -13.439652 -13.439652 -0.29350773 -0.31669264 -0.4245082 -0.13932234 -13.439652 0 1699400 -13.439654 -13.439654 -0.045814332 0.071911385 -0.038995485 -0.1703589 -13.439654 0 1699500 -13.439654 -13.439654 0.039676983 0.10509432 0.018372162 -0.0044355324 -13.439654 0 1699600 -13.439655 -13.439655 0.07047101 0.097778547 0.054040315 0.059594168 -13.439655 0 1699700 -13.439655 -13.439655 -0.0015647772 0.0043997883 -0.0031535436 -0.0059405762 -13.439655 0 1699800 -13.439655 -13.439655 -0.00046648497 5.8128607e-05 2.6379026e-05 -0.0014839626 -13.439655 0 1699900 -13.439655 -13.439655 -0.00010576695 -0.00026495588 0.00023879333 -0.0002911383 -13.439655 0 1699962 -13.439655 -13.439655 -1.2331584e-05 -3.2796898e-05 4.3654026e-05 -4.7851879e-05 -13.439655 0 Loop time of 6.5629 on 1 procs for 1028 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4389155433 -13.4396546544 -13.4396546544 Force two-norm initial, final = 0.115653 2.58887e-07 Force max component initial, final = 0.113448 1.55605e-07 Final line search alpha, max atom move = 1 1.55605e-07 Iterations, force evaluations = 1028 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3309 | 6.3309 | 6.3309 | 0.0 | 96.47 Neigh | 0.035761 | 0.035761 | 0.035761 | 0.0 | 0.54 Comm | 0.050788 | 0.050788 | 0.050788 | 0.0 | 0.77 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.02 Other | | 0.1441 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 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 : 1699962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699962 -13.447401 -13.447401 -12.70143 0.93616398 -0.28376855 -38.756686 -13.447401 0 1700000 -13.448269 -13.448269 0.3701766 0.50196087 0.073995107 0.53457383 -13.448269 0 1700100 -13.448333 -13.448333 0.000887899 -0.0056116395 -0.010665257 0.018940594 -13.448333 0 1700200 -13.448333 -13.448333 0.048863225 0.027354714 0.046410459 0.072824503 -13.448333 0 1700300 -13.448333 -13.448333 0.010646486 0.017029808 0.011956374 0.0029532751 -13.448333 0 1700400 -13.448333 -13.448333 -0.014057967 -0.031468206 -0.0069222772 -0.0037834175 -13.448333 0 1700500 -13.448333 -13.448333 -0.00063578142 -0.0018106341 -0.0022470322 0.0021503221 -13.448333 0 1700600 -13.448333 -13.448333 5.0847095e-06 2.8101391e-05 -3.8381618e-05 2.5534356e-05 -13.448333 0 1700668 -13.448333 -13.448333 1.1216289e-09 -7.6650373e-09 2.9380113e-09 8.0919127e-09 -13.448333 0 Loop time of 4.4879 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4474010006 -13.4483330567 -13.4483330567 Force two-norm initial, final = 0.12836 5.85757e-09 Force max component initial, final = 0.125965 1.20769e-09 Final line search alpha, max atom move = 0.5 6.03847e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3226 | 4.3226 | 4.3226 | 0.0 | 96.32 Neigh | 0.030607 | 0.030607 | 0.030607 | 0.0 | 0.68 Comm | 0.035158 | 0.035158 | 0.035158 | 0.0 | 0.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.02 Other | | 0.09864 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 1700668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700668 -13.456894 -13.456894 -13.983206 0.1551105 -0.11580206 -41.988926 -13.456894 0 1700700 -13.457846 -13.457846 -2.7809682 -0.035202158 -9.4640677 1.1563652 -13.457846 0 1700800 -13.457994 -13.457994 -0.14607872 -0.53202389 -0.15892679 0.25271451 -13.457994 0 1700900 -13.458 -13.458 0.082573212 -0.013398722 0.12260832 0.13851004 -13.458 0 1701000 -13.458 -13.458 0.060495688 0.0072031169 -0.0044034703 0.17868742 -13.458 0 1701100 -13.458 -13.458 0.031374351 0.030333271 0.034065914 0.029723868 -13.458 0 1701200 -13.458 -13.458 0.016422566 0.030962383 0.053568668 -0.035263353 -13.458 0 1701300 -13.458 -13.458 -0.00029150305 -0.00055361798 0.00030429266 -0.00062518382 -13.458 0 1701377 -13.458 -13.458 -1.510514e-08 -2.0319969e-06 -2.0791084e-06 4.0657899e-06 -13.458 0 Loop time of 4.61675 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4568938759 -13.4579999516 -13.4579999516 Force two-norm initial, final = 0.138979 6.0643e-08 Force max component initial, final = 0.136395 1.60488e-08 Final line search alpha, max atom move = 0.5 8.02441e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4158 | 4.4158 | 4.4158 | 0.0 | 95.65 Neigh | 0.060725 | 0.060725 | 0.060725 | 0.0 | 1.32 Comm | 0.03817 | 0.03817 | 0.03817 | 0.0 | 0.83 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.02 Other | | 0.1011 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 1701377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701377 -13.467103 -13.467103 -14.558822 -0.99429097 0.39423012 -43.076406 -13.467103 0 1701400 -13.46814 -13.46814 -0.50584907 -0.09808174 -1.9607334 0.54126797 -13.46814 0 1701500 -13.468298 -13.468298 -0.0069797292 0.18377265 -0.38921842 0.18450658 -13.468298 0 1701600 -13.468304 -13.468304 -0.072311363 -0.053369395 -0.074405675 -0.08915902 -13.468304 0 1701700 -13.468304 -13.468304 0.0031896124 0.015244366 0.022452372 -0.028127901 -13.468304 0 1701800 -13.468304 -13.468304 -0.011583917 -0.012657011 -0.0029443434 -0.019150397 -13.468304 0 1701900 -13.468304 -13.468304 -0.00069413795 -0.00089919369 -0.00029550209 -0.00088771808 -13.468304 0 1702000 -13.468304 -13.468304 -3.6191844e-05 -5.27011e-05 -3.558219e-05 -2.0292242e-05 -13.468304 0 1702100 -13.468304 -13.468304 2.9385956e-06 8.5092043e-07 6.2857538e-06 1.6791124e-06 -13.468304 0 1702200 -13.468304 -13.468304 -1.1313206e-06 -2.5197206e-06 -1.5128416e-06 6.3860055e-07 -13.468304 0 1702300 -13.468304 -13.468304 1.1736503e-06 4.5002849e-06 -1.6827224e-07 -8.1106191e-07 -13.468304 0 1702400 -13.468304 -13.468304 8.448308e-08 3.8879449e-07 -1.0651728e-06 9.2982756e-07 -13.468304 0 1702434 -13.468304 -13.468304 3.0675858e-09 1.3171529e-09 2.9321839e-09 4.9534207e-09 -13.468304 0 Loop time of 6.93765 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4671031905 -13.4683037514 -13.4683037514 Force two-norm initial, final = 0.142651 9.86203e-10 Force max component initial, final = 0.139846 2.2594e-10 Final line search alpha, max atom move = 0.5 1.1297e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6767 | 6.6767 | 6.6767 | 0.0 | 96.24 Neigh | 0.054351 | 0.054351 | 0.054351 | 0.0 | 0.78 Comm | 0.054046 | 0.054046 | 0.054046 | 0.0 | 0.78 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.02 Other | | 0.1512 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1702434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702434 -13.477443 -13.477443 -14.329621 -2.5667846 1.3659319 -41.788012 -13.477443 0 1702500 -13.478569 -13.478569 -0.32419939 -1.7271036 2.0158148 -1.2613093 -13.478569 0 1702600 -13.478595 -13.478595 -0.11124725 -0.14774657 -0.18287933 -0.00311584 -13.478595 0 1702700 -13.478596 -13.478596 -0.060189267 -0.04366712 -0.045485408 -0.091415273 -13.478596 0 1702800 -13.478596 -13.478596 -0.0061916338 -0.009103697 0.003867691 -0.013338896 -13.478596 0 1702900 -13.478596 -13.478596 -2.4280061e-05 -1.9203185e-05 -6.5295538e-05 1.165854e-05 -13.478596 0 1703000 -13.478596 -13.478596 -3.4807736e-06 -4.6305704e-06 -2.029759e-06 -3.7819912e-06 -13.478596 0 1703100 -13.478596 -13.478596 -4.3726006e-08 6.4170951e-08 -2.3078716e-07 3.5438196e-08 -13.478596 0 1703200 -13.478596 -13.478596 -2.8083304e-09 -2.6082785e-09 -1.2900272e-09 -4.5266854e-09 -13.478596 0 1703287 -13.478596 -13.478596 -1.0057906e-09 -3.3706882e-10 -4.5368078e-10 -2.2266221e-09 -13.478596 0 Loop time of 5.59088 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4774428434 -13.4785955708 -13.4785955708 Force two-norm initial, final = 0.13869 8.00766e-12 Force max component initial, final = 0.135582 7.225e-12 Final line search alpha, max atom move = 1 7.225e-12 Iterations, force evaluations = 853 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3743 | 5.3743 | 5.3743 | 0.0 | 96.13 Neigh | 0.050973 | 0.050973 | 0.050973 | 0.0 | 0.91 Comm | 0.043544 | 0.043544 | 0.043544 | 0.0 | 0.78 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.02 Other | | 0.121 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 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 : 1703287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703287 -13.486936 -13.486936 -13.013579 -4.5796131 2.5869903 -37.048114 -13.486936 0 1703300 -13.487675 -13.487675 0.63473946 0.7663224 0.74336329 0.39453268 -13.487675 0 1703400 -13.487849 -13.487849 -0.043889525 -0.03911305 -0.048277452 -0.044278071 -13.487849 0 1703500 -13.487849 -13.487849 -0.050026602 -0.11180635 0.031805214 -0.070078667 -13.487849 0 1703600 -13.487849 -13.487849 -0.026608687 0.023000816 -0.067450489 -0.035376388 -13.487849 0 1703700 -13.487849 -13.487849 -0.0029318868 -0.049229669 -0.010558017 0.050992025 -13.487849 0 1703800 -13.487849 -13.487849 -0.00051709021 0.00093035968 -0.0023908552 -9.0775123e-05 -13.487849 0 1703838 -13.487849 -13.487849 0.00046815757 0.0014172945 -0.00033525837 0.00032243657 -13.487849 0 Loop time of 3.56634 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4869360939 -13.4878494389 -13.4878494389 Force two-norm initial, final = 0.123864 5.75892e-06 Force max component initial, final = 0.120137 4.59338e-06 Final line search alpha, max atom move = 1 4.59338e-06 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4334 | 3.4334 | 3.4334 | 0.0 | 96.27 Neigh | 0.027192 | 0.027192 | 0.027192 | 0.0 | 0.76 Comm | 0.02766 | 0.02766 | 0.02766 | 0.0 | 0.78 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.02 Other | | 0.07733 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 Neighbor list builds = 28 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 : 1703838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703838 -13.494296 -13.494296 -9.9372525 -6.4515302 4.5892407 -27.949468 -13.494296 0 1703900 -13.494785 -13.494785 -0.17019196 0.080469982 0.67324038 -1.2642862 -13.494785 0 1704000 -13.494801 -13.494801 0.63242219 1.4849116 0.56038455 -0.14802959 -13.494801 0 1704100 -13.494804 -13.494804 -0.082227286 -0.11046521 -0.31321115 0.1769945 -13.494804 0 1704200 -13.494807 -13.494807 -0.72931274 0.24999787 -0.88373207 -1.554204 -13.494807 0 1704300 -13.494808 -13.494808 -0.022724853 -0.043217579 0.043076078 -0.068033057 -13.494808 0 1704400 -13.494808 -13.494808 0.00050077762 -0.00012442235 -0.0031165852 0.0047433404 -13.494808 0 1704500 -13.494808 -13.494808 0.00079290583 0.00076867961 0.0014614646 0.00014857328 -13.494808 0 1704544 -13.494808 -13.494808 -2.0871438e-07 -2.0892359e-07 4.1874763e-07 -8.3596719e-07 -13.494808 0 Loop time of 4.70428 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4942957729 -13.4948078406 -13.4948078406 Force two-norm initial, final = 0.0960404 3.65563e-07 Force max component initial, final = 0.090589 9.90381e-08 Final line search alpha, max atom move = 0.5 4.9519e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5294 | 4.5294 | 4.5294 | 0.0 | 96.28 Neigh | 0.034523 | 0.034523 | 0.034523 | 0.0 | 0.73 Comm | 0.036494 | 0.036494 | 0.036494 | 0.0 | 0.78 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.02 Other | | 0.1029 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 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 : 1704544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704544 -13.49828 -13.49828 -5.1987075 -7.9263443 6.6989757 -14.368754 -13.49828 0 1704600 -13.498414 -13.498414 0.021428082 -1.1851957 0.054738632 1.1947413 -13.498414 0 1704700 -13.498418 -13.498418 0.0071442391 0.049984728 -0.0067494293 -0.021802581 -13.498418 0 1704800 -13.498418 -13.498418 -0.00038854009 -0.00064306972 0.00082640983 -0.0013489604 -13.498418 0 1704899 -13.498418 -13.498418 1.0280118e-08 4.2156542e-08 9.1521289e-08 -1.0283748e-07 -13.498418 0 Loop time of 2.3199 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4982804868 -13.4984180245 -13.4984180245 Force two-norm initial, final = 0.0582962 9.02925e-08 Force max component initial, final = 0.0465554 1.88365e-08 Final line search alpha, max atom move = 0.5 9.41824e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2371 | 2.2371 | 2.2371 | 0.0 | 96.43 Neigh | 0.013589 | 0.013589 | 0.013589 | 0.0 | 0.59 Comm | 0.017865 | 0.017865 | 0.017865 | 0.0 | 0.77 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.02 Other | | 0.05097 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1704899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704899 -13.498424 -13.498424 -0.29270106 -9.2110801 8.3137431 0.019233881 -13.498424 0 1704900 -13.49843 -13.49843 0.41810559 0.76085779 0.13869125 0.35476772 -13.49843 0 1705000 -13.49843 -13.49843 0.00046440115 0.00043859893 0.00068683446 0.00026777007 -13.49843 0 1705100 -13.49843 -13.49843 -2.0402093e-05 -1.5091641e-05 -4.0076747e-05 -6.0378922e-06 -13.49843 0 1705200 -13.49843 -13.49843 1.0045904e-06 7.6669493e-07 1.7877884e-06 4.5928783e-07 -13.49843 0 1705254 -13.49843 -13.49843 1.0271075e-09 1.4622653e-09 8.9527161e-10 7.2378574e-10 -13.49843 0 Loop time of 2.33421 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4984243105 -13.4984300953 -13.4984300953 Force two-norm initial, final = 0.0401964 2.46936e-10 Force max component initial, final = 0.0298393 4.93585e-11 Final line search alpha, max atom move = 0.5 2.46792e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2652 | 2.2652 | 2.2652 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 0.74 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.02 Other | | 0.05129 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705254 -13.49542 -13.49542 4.5805672 -8.8653641 9.4183535 13.188712 -13.49542 0 1705300 -13.49552 -13.49552 -0.093740195 -0.098513568 -0.075401995 -0.10730502 -13.49552 0 1705400 -13.495524 -13.495524 0.061327858 0.013427236 0.077077576 0.093478763 -13.495524 0 1705500 -13.495524 -13.495524 -0.0084345404 -0.012335834 -0.021567304 0.0085995165 -13.495524 0 1705600 -13.495524 -13.495524 -0.0042840396 0.0045270051 -0.008844389 -0.0085347348 -13.495524 0 1705700 -13.495524 -13.495524 -0.0016103386 -0.0087537901 -0.0049883679 0.0089111422 -13.495524 0 1705800 -13.495524 -13.495524 -0.0016220782 -0.0030722865 -0.0022095488 0.00041560076 -13.495524 0 1705900 -13.495524 -13.495524 -0.0016420553 -0.0019704513 -0.0011719445 -0.0017837701 -13.495524 0 1706000 -13.495524 -13.495524 -7.3924354e-07 -1.1113775e-07 2.1992034e-05 -2.4098627e-05 -13.495524 0 1706100 -13.495524 -13.495524 5.9746235e-06 7.7962219e-06 3.6090739e-06 6.5185747e-06 -13.495524 0 1706200 -13.495524 -13.495524 -9.4424073e-08 -5.4192779e-07 -4.4301134e-07 7.0166692e-07 -13.495524 0 1706300 -13.495524 -13.495524 -3.6192822e-08 -8.8371261e-08 2.3527992e-08 -4.3735197e-08 -13.495524 0 1706311 -13.495524 -13.495524 7.5721091e-10 8.4074293e-10 7.9755116e-10 6.3333864e-10 -13.495524 0 Loop time of 7.01277 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4954196716 -13.4955242975 -13.4955242975 Force two-norm initial, final = 0.0605034 1.1261e-10 Force max component initial, final = 0.0427244 2.52153e-11 Final line search alpha, max atom move = 0.5 1.26076e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7959 | 6.7959 | 6.7959 | 0.0 | 96.91 Neigh | 0.0087469 | 0.0087469 | 0.0087469 | 0.0 | 0.12 Comm | 0.051872 | 0.051872 | 0.051872 | 0.0 | 0.74 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.02 Other | | 0.1548 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 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 : 1706311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706311 -13.499677 -13.499677 -6.3734091 -1.1656461 -0.42593203 -17.528649 -13.499677 0 1706400 -13.499874 -13.499874 0.074784932 0.27606951 0.029909287 -0.081624001 -13.499874 0 1706500 -13.499879 -13.499879 -0.12560807 -0.19758483 -0.31558536 0.13634599 -13.499879 0 1706600 -13.499879 -13.499879 -0.017621131 -0.072755081 -0.13134563 0.15123732 -13.499879 0 1706700 -13.499879 -13.499879 -0.0019634411 -0.022234693 0.0095200222 0.0068243471 -13.499879 0 1706800 -13.499879 -13.499879 -7.4536234e-06 -0.0024205263 -0.0051791304 0.0075772958 -13.499879 0 1706900 -13.499879 -13.499879 0.00051613878 0.0032113428 -0.0052392131 0.0035762867 -13.499879 0 1706966 -13.499879 -13.499879 0.00087706156 0.00064307568 0.0016467421 0.0003413669 -13.499879 0 Loop time of 4.22596 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4996773318 -13.4998793279 -13.4998793279 Force two-norm initial, final = 0.0582041 6.00972e-06 Force max component initial, final = 0.0567914 5.33387e-06 Final line search alpha, max atom move = 1 5.33387e-06 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0797 | 4.0797 | 4.0797 | 0.0 | 96.54 Neigh | 0.020445 | 0.020445 | 0.020445 | 0.0 | 0.48 Comm | 0.032267 | 0.032267 | 0.032267 | 0.0 | 0.76 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.02 Other | | 0.0927 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48331 ave 48331 max 48331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48331 Ave neighs/atom = 416.647 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706966 -13.495606 -13.495606 6.6719646 -8.7503822 10.316033 18.450243 -13.495606 0 1707000 -13.495787 -13.495787 -2.5616072 -3.3319482 -1.6984434 -2.6544301 -13.495787 0 1707100 -13.495802 -13.495802 -0.15307403 -0.17957581 -0.021080502 -0.25856577 -13.495802 0 1707200 -13.495802 -13.495802 0.012095589 -0.044063967 0.061829772 0.01852096 -13.495802 0 1707300 -13.495802 -13.495802 0.047534153 0.020856559 0.097150397 0.024595502 -13.495802 0 1707400 -13.495802 -13.495802 0.0034077432 0.003583941 2.4753413e-05 0.0066145352 -13.495802 0 1707500 -13.495802 -13.495802 0.00052045769 0.00085566572 0.00040812112 0.00029758622 -13.495802 0 1707600 -13.495802 -13.495802 -0.0038082978 -0.0062844008 -0.0016682939 -0.0034721988 -13.495802 0 1707700 -13.495802 -13.495802 -0.00018797504 0.00013500514 5.0400238e-06 -0.00070397028 -13.495802 0 1707736 -13.495802 -13.495802 0.00016724155 -2.0996976e-05 -0.00010250452 0.00062522614 -13.495802 0 Loop time of 4.96922 on 1 procs for 770 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4956064716 -13.4958021988 -13.4958021988 Force two-norm initial, final = 0.0751526 2.23728e-06 Force max component initial, final = 0.0597642 2.02512e-06 Final line search alpha, max atom move = 1 2.02512e-06 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8107 | 4.8107 | 4.8107 | 0.0 | 96.81 Neigh | 0.01141 | 0.01141 | 0.01141 | 0.0 | 0.23 Comm | 0.036975 | 0.036975 | 0.036975 | 0.0 | 0.74 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.02 Other | | 0.1091 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48299 ave 48299 max 48299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48299 Ave neighs/atom = 416.371 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707736 -13.490522 -13.490522 8.2198531 -7.6847878 9.7193667 22.62498 -13.490522 0 1707800 -13.490801 -13.490801 0.12426697 0.14683336 0.084545803 0.14142176 -13.490801 0 1707900 -13.490807 -13.490807 0.096312827 0.020246802 0.10945355 0.15923813 -13.490807 0 1708000 -13.490808 -13.490808 -0.16707945 -0.21170777 -0.057834355 -0.23169624 -13.490808 0 1708100 -13.490809 -13.490809 0.053258421 0.037673089 0.074721378 0.047380797 -13.490809 0 1708200 -13.490809 -13.490809 -0.1346384 -0.11717296 -0.17544543 -0.11129681 -13.490809 0 1708300 -13.490809 -13.490809 -0.0012309074 0.005365518 -0.0043139003 -0.00474434 -13.490809 0 1708400 -13.490809 -13.490809 0.0055597645 0.005245538 0.0065916991 0.0048420564 -13.490809 0 1708500 -13.490809 -13.490809 -0.00018502105 -0.00041881033 0.0014849546 -0.0016212074 -13.490809 0 1708600 -13.490809 -13.490809 -2.070787e-05 2.4316903e-05 5.4821307e-06 -9.1922644e-05 -13.490809 0 1708700 -13.490809 -13.490809 -2.3925654e-06 1.6679055e-06 -3.3489647e-06 -5.4966368e-06 -13.490809 0 1708793 -13.490809 -13.490809 2.1815299e-09 2.0256548e-08 -1.3839343e-08 1.2738464e-10 -13.490809 0 Loop time of 6.93822 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4905216579 -13.4908093082 -13.4908093082 Force two-norm initial, final = 0.0849859 1.12028e-09 Force max component initial, final = 0.0733017 1.90746e-10 Final line search alpha, max atom move = 0.5 9.53728e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7171 | 6.7171 | 6.7171 | 0.0 | 96.81 Neigh | 0.015842 | 0.015842 | 0.015842 | 0.0 | 0.23 Comm | 0.051635 | 0.051635 | 0.051635 | 0.0 | 0.74 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.02 Other | | 0.1523 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48281 ave 48281 max 48281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48281 Ave neighs/atom = 416.216 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 : 1708793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708793 -13.485495 -13.485495 8.2486176 -6.4328469 8.4647915 22.713908 -13.485495 0 1708800 -13.485693 -13.485693 2.1173488 -0.40202158 3.9356076 2.8184606 -13.485693 0 1708900 -13.485785 -13.485785 -0.0029881333 0.087980336 -0.15817002 0.061225283 -13.485785 0 1709000 -13.485785 -13.485785 0.035374642 0.059978909 0.019648265 0.026496752 -13.485785 0 1709100 -13.485785 -13.485785 -0.013326475 -0.011619431 -0.042296184 0.01393619 -13.485785 0 1709200 -13.485785 -13.485785 -0.00022838858 0.00037816909 8.1910153e-05 -0.001145245 -13.485785 0 1709300 -13.485785 -13.485785 -0.00047912036 -0.00030224952 -0.00083095041 -0.00030416115 -13.485785 0 1709400 -13.485785 -13.485785 4.682114e-05 3.4375667e-05 2.1190934e-05 8.4896819e-05 -13.485785 0 1709500 -13.485785 -13.485785 4.2109819e-07 4.2355342e-07 4.1901443e-07 4.2072671e-07 -13.485785 0 1709600 -13.485785 -13.485785 -6.871487e-08 2.125484e-09 -3.3714806e-08 -1.7455529e-07 -13.485785 0 1709700 -13.485785 -13.485785 1.6899908e-08 -4.7669977e-08 -7.6976047e-08 1.7534575e-07 -13.485785 0 1709800 -13.485785 -13.485785 3.2937318e-08 5.0627674e-08 3.9708879e-08 8.4753998e-09 -13.485785 0 1709868 -13.485785 -13.485785 -2.4273905e-10 -5.4719957e-10 -6.1434928e-10 4.3333171e-10 -13.485785 0 Loop time of 7.0002 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854951244 -13.4857849859 -13.4857849859 Force two-norm initial, final = 0.0827421 6.3538e-11 Force max component initial, final = 0.0736081 1.24429e-11 Final line search alpha, max atom move = 0.5 6.22143e-12 Iterations, force evaluations = 1075 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7734 | 6.7734 | 6.7734 | 0.0 | 96.76 Neigh | 0.0213 | 0.0213 | 0.0213 | 0.0 | 0.30 Comm | 0.05198 | 0.05198 | 0.05198 | 0.0 | 0.74 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.02 Other | | 0.1522 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 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 : 1709868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709868 -13.481082 -13.481082 7.4150015 -5.0160507 6.9320357 20.32902 -13.481082 0 1709900 -13.481291 -13.481291 -0.2349661 -0.023421553 -0.68077787 -0.00069886423 -13.481291 0 1710000 -13.481312 -13.481312 0.0050462997 0.00013707267 -0.021297308 0.036299134 -13.481312 0 1710100 -13.481312 -13.481312 -0.081706462 -0.12480615 -0.045154385 -0.075158855 -13.481312 0 1710200 -13.481312 -13.481312 0.00022544651 0.0030849787 -0.00076124074 -0.0016473984 -13.481312 0 1710300 -13.481312 -13.481312 0.0030448583 0.0027322607 0.0011103843 0.0052919299 -13.481312 0 1710400 -13.481312 -13.481312 -0.00028031677 0.00030745126 -0.00024945362 -0.00089894795 -13.481312 0 1710500 -13.481312 -13.481312 -0.00029156267 -0.00041381814 -0.00092839816 0.00046752829 -13.481312 0 1710574 -13.481312 -13.481312 -8.9579228e-09 -1.463092e-08 6.2663016e-09 -1.850915e-08 -13.481312 0 Loop time of 4.54812 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4810817935 -13.4813118062 -13.4813118062 Force two-norm initial, final = 0.0728154 1.13702e-08 Force max component initial, final = 0.0658964 1.83137e-09 Final line search alpha, max atom move = 0.5 9.15684e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3952 | 4.3952 | 4.3952 | 0.0 | 96.64 Neigh | 0.019398 | 0.019398 | 0.019398 | 0.0 | 0.43 Comm | 0.034069 | 0.034069 | 0.034069 | 0.0 | 0.75 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.02 Other | | 0.09856 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 1710574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710574 -13.477572 -13.477572 5.9644806 -3.6256575 5.1732933 16.345806 -13.477572 0 1710600 -13.477704 -13.477704 0.21300838 0.47314016 0.41633124 -0.25044626 -13.477704 0 1710700 -13.477721 -13.477721 -0.019190503 0.11051594 0.014871003 -0.18295846 -13.477721 0 1710800 -13.477721 -13.477721 0.0017757259 0.013320608 0.0059633974 -0.013956828 -13.477721 0 1710900 -13.477721 -13.477721 0.0088265525 0.0041026355 0.050997915 -0.028620893 -13.477721 0 1711000 -13.477721 -13.477721 -0.0021986851 -0.0019944804 -0.0019930238 -0.0026085512 -13.477721 0 1711100 -13.477721 -13.477721 1.8166211e-05 -1.7304312e-05 2.7100011e-05 4.4702933e-05 -13.477721 0 1711200 -13.477721 -13.477721 4.0214638e-07 5.7051338e-07 1.806771e-06 -1.1708452e-06 -13.477721 0 1711280 -13.477721 -13.477721 1.4913175e-09 1.1412438e-09 2.0281029e-09 1.304606e-09 -13.477721 0 Loop time of 4.64154 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4775722659 -13.4777210613 -13.4777210613 Force two-norm initial, final = 0.0578766 2.91504e-10 Force max component initial, final = 0.0529973 5.93086e-11 Final line search alpha, max atom move = 0.5 2.96543e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4868 | 4.4868 | 4.4868 | 0.0 | 96.67 Neigh | 0.016059 | 0.016059 | 0.016059 | 0.0 | 0.35 Comm | 0.035218 | 0.035218 | 0.035218 | 0.0 | 0.76 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.02 Other | | 0.1025 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1711280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711280 -13.475114 -13.475114 4.3880241 -2.3091112 3.7688537 11.70433 -13.475114 0 1711300 -13.475178 -13.475178 -2.3257486 -1.1110366 -2.6026399 -3.2635693 -13.475178 0 1711400 -13.475189 -13.475189 -0.14885417 0.11988445 -0.26205287 -0.30439408 -13.475189 0 1711500 -13.475189 -13.475189 -0.0080440551 -0.014264371 -0.015448225 0.0055804304 -13.475189 0 1711600 -13.475189 -13.475189 -0.0022257409 -0.00017906083 -0.0074564842 0.00095832226 -13.475189 0 1711700 -13.475189 -13.475189 0.00041823002 -0.00045141455 0.0015358269 0.00017027768 -13.475189 0 1711784 -13.475189 -13.475189 4.9471957e-06 6.298195e-06 4.5308666e-06 4.0125255e-06 -13.475189 0 Loop time of 3.27391 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4751138884 -13.4751891684 -13.4751891684 Force two-norm initial, final = 0.0413032 7.38658e-08 Force max component initial, final = 0.0379558 2.0428e-08 Final line search alpha, max atom move = 1 2.0428e-08 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1712 | 3.1712 | 3.1712 | 0.0 | 96.86 Neigh | 0.0052478 | 0.0052478 | 0.0052478 | 0.0 | 0.16 Comm | 0.024679 | 0.024679 | 0.024679 | 0.0 | 0.75 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.02 Other | | 0.07217 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711784 -13.473784 -13.473784 2.1841855 -1.5264866 1.8444414 6.2346017 -13.473784 0 1711800 -13.473804 -13.473804 1.1856264 0.87564054 2.3595372 0.32170156 -13.473804 0 1711900 -13.473806 -13.473806 -0.085637808 -0.12795501 -0.28851685 0.15955843 -13.473806 0 1712000 -13.473807 -13.473807 -0.0078695387 -0.016472208 0.011564107 -0.018700515 -13.473807 0 1712100 -13.473807 -13.473807 -0.0085167417 0.0052764561 -0.014328787 -0.016497894 -13.473807 0 1712200 -13.473807 -13.473807 0.00074108046 -0.0013912417 0.00063492763 0.0029795555 -13.473807 0 1712300 -13.473807 -13.473807 -0.0068217072 -0.0077887946 -0.004363718 -0.0083126091 -13.473807 0 1712400 -13.473807 -13.473807 0.0002538248 0.00023434943 0.000464443 6.2681977e-05 -13.473807 0 1712490 -13.473807 -13.473807 -7.6574255e-09 2.5668426e-08 -1.2262067e-08 -3.6378636e-08 -13.473807 0 Loop time of 4.51655 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.47378448 -13.4738066821 -13.4738066821 Force two-norm initial, final = 0.0220615 2.49459e-08 Force max component initial, final = 0.020221 6.00891e-09 Final line search alpha, max atom move = 0.5 3.00446e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3776 | 4.3776 | 4.3776 | 0.0 | 96.92 Neigh | 0.0052462 | 0.0052462 | 0.0052462 | 0.0 | 0.12 Comm | 0.033531 | 0.033531 | 0.033531 | 0.0 | 0.74 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.02 Other | | 0.0992 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 1712490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712490 -13.473608 -13.473608 0.16422696 -0.34032391 0.087222887 0.74578191 -13.473608 0 1712500 -13.473608 -13.473608 -0.018394225 -0.015088234 0.00096430597 -0.041058748 -13.473608 0 1712600 -13.473608 -13.473608 -0.038340934 -0.0057548485 -0.056107966 -0.053159989 -13.473608 0 1712700 -13.473608 -13.473608 -0.002260007 -0.0030901953 -0.00060857851 -0.0030812473 -13.473608 0 1712800 -13.473608 -13.473608 -0.0035658201 -0.0072620994 -0.0017628439 -0.001672517 -13.473608 0 1712900 -13.473608 -13.473608 2.1684324e-05 0.0020744024 -0.0012153419 -0.00079400747 -13.473608 0 1713000 -13.473608 -13.473608 4.6590198e-05 0.00029162863 0.00012426313 -0.00027612117 -13.473608 0 1713100 -13.473608 -13.473608 2.853199e-07 1.5525778e-06 1.2790185e-06 -1.9756366e-06 -13.473608 0 1713151 -13.473608 -13.473608 7.2170118e-07 3.7385744e-07 1.0430419e-06 7.4820418e-07 -13.473608 0 Loop time of 4.24226 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4736075553 -13.4736080082 -13.4736080082 Force two-norm initial, final = 0.00274659 4.34318e-09 Force max component initial, final = 0.00241901 3.38323e-09 Final line search alpha, max atom move = 1 3.38323e-09 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1171 | 4.1171 | 4.1171 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031201 | 0.031201 | 0.031201 | 0.0 | 0.74 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.02 Other | | 0.09309 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713151 -13.474584 -13.474584 -1.502558 1.0021629 -1.243713 -4.266124 -13.474584 0 1713200 -13.474595 -13.474595 0.016885223 0.021747641 0.11087903 -0.081971001 -13.474595 0 1713300 -13.474595 -13.474595 -0.0027534486 -0.0033406629 -0.0062148342 0.0012951515 -13.474595 0 1713400 -13.474595 -13.474595 -0.00026164944 0.0026616732 0.00057548552 -0.004022107 -13.474595 0 1713500 -13.474595 -13.474595 -0.00013774196 0.00044591682 3.9126742e-07 -0.00085953396 -13.474595 0 1713510 -13.474595 -13.474595 3.276954e-05 -7.9856508e-05 2.6769134e-05 0.00015139599 -13.474595 0 Loop time of 2.32156 on 1 procs for 359 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4745844879 -13.4745950428 -13.4745950428 Force two-norm initial, final = 0.0150435 1.18408e-06 Force max component initial, final = 0.0138377 4.91074e-07 Final line search alpha, max atom move = 0.5 2.45537e-07 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.251 | 2.251 | 2.251 | 0.0 | 96.96 Neigh | 0.0016189 | 0.0016189 | 0.0016189 | 0.0 | 0.07 Comm | 0.017182 | 0.017182 | 0.017182 | 0.0 | 0.74 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.02 Other | | 0.05126 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 1713510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713510 -13.476702 -13.476702 -3.3991351 1.9997021 -2.8253297 -9.3717778 -13.476702 0 1713600 -13.476751 -13.476751 0.61824969 0.84106811 0.45085684 0.56282412 -13.476751 0 1713700 -13.476752 -13.476752 0.40990767 0.1522019 0.68225805 0.39526307 -13.476752 0 1713800 -13.476753 -13.476753 -0.0040068442 -0.0033253938 -0.0079064657 -0.00078867298 -13.476753 0 1713900 -13.476753 -13.476753 0.00088977928 0.00093609362 0.00011564325 0.001617601 -13.476753 0 1714000 -13.476753 -13.476753 -3.0836747e-06 -5.2390692e-06 8.8362187e-06 -1.2848174e-05 -13.476753 0 1714100 -13.476753 -13.476753 -1.4126424e-07 -3.6287649e-07 -6.6483936e-08 5.5677161e-09 -13.476753 0 1714200 -13.476753 -13.476753 3.7316185e-09 2.7845822e-09 2.5141026e-09 5.8961707e-09 -13.476753 0 1714292 -13.476753 -13.476753 -1.3799549e-11 2.6229981e-10 1.8005714e-10 -4.837556e-10 -13.476753 0 Loop time of 5.07954 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.476701618 -13.4767526635 -13.4767526635 Force two-norm initial, final = 0.0329823 2.32006e-12 Force max component initial, final = 0.0303969 1.56906e-12 Final line search alpha, max atom move = 1 1.56906e-12 Iterations, force evaluations = 782 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9213 | 4.9213 | 4.9213 | 0.0 | 96.88 Neigh | 0.0081871 | 0.0081871 | 0.0081871 | 0.0 | 0.16 Comm | 0.037906 | 0.037906 | 0.037906 | 0.0 | 0.75 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.02 Other | | 0.1112 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 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 : 1714292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714292 -13.4799 -13.4799 -4.960998 3.0685707 -4.2122088 -13.739356 -13.4799 0 1714300 -13.479976 -13.479976 0.50815042 0.31076511 0.087903128 1.125783 -13.479976 0 1714400 -13.480013 -13.480013 -0.12125221 0.75876768 -0.62535715 -0.49716718 -13.480013 0 1714500 -13.480014 -13.480014 0.0094887653 0.044141018 -0.087753522 0.0720788 -13.480014 0 1714600 -13.480014 -13.480014 -0.0045350601 -0.0049884113 -0.01372098 0.0051042106 -13.480014 0 1714700 -13.480014 -13.480014 0.0030005436 0.0065898916 0.0050199254 -0.0026081863 -13.480014 0 1714800 -13.480014 -13.480014 0.00034060026 0.0015265248 0.0021712615 -0.0026759855 -13.480014 0 1714900 -13.480014 -13.480014 -0.0004089871 0.0010069634 7.4607652e-05 -0.0023085323 -13.480014 0 1715000 -13.480014 -13.480014 9.1918009e-07 -4.4461764e-05 5.5635659e-05 -8.4163552e-06 -13.480014 0 1715100 -13.480014 -13.480014 -5.0054367e-06 1.4142418e-05 1.4300208e-05 -4.3458936e-05 -13.480014 0 1715200 -13.480014 -13.480014 2.1618531e-05 6.5385645e-05 5.458393e-05 -5.5113983e-05 -13.480014 0 1715300 -13.480014 -13.480014 1.2044051e-05 1.9417693e-05 1.8304117e-05 -1.5896586e-06 -13.480014 0 1715349 -13.480014 -13.480014 -7.1106853e-09 5.035066e-08 -8.03131e-08 8.6303846e-09 -13.480014 0 Loop time of 6.83563 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4798996178 -13.4800139293 -13.4800139293 Force two-norm initial, final = 0.0485318 5.88579e-09 Force max component initial, final = 0.0445576 1.3313e-09 Final line search alpha, max atom move = 0.5 6.6565e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6212 | 6.6212 | 6.6212 | 0.0 | 96.86 Neigh | 0.014373 | 0.014373 | 0.014373 | 0.0 | 0.21 Comm | 0.050243 | 0.050243 | 0.050243 | 0.0 | 0.74 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.02 Other | | 0.1484 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 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 : 1715349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715349 -13.484042 -13.484042 -6.3230592 4.1854326 -5.6555615 -17.499049 -13.484042 0 1715400 -13.484224 -13.484224 -0.62183087 -0.44843496 -0.052880762 -1.3641769 -13.484224 0 1715500 -13.484228 -13.484228 -0.18398416 -0.0016232323 -0.47747408 -0.07285516 -13.484228 0 1715600 -13.48423 -13.48423 0.19720357 -0.017519874 0.27892212 0.33020846 -13.48423 0 1715700 -13.484231 -13.484231 -0.047428543 -0.051872228 -0.087659424 -0.0027539767 -13.484231 0 1715800 -13.484232 -13.484232 -0.00052319808 -0.00063881455 -0.0010241618 9.3382103e-05 -13.484232 0 1715900 -13.484232 -13.484232 -0.00027023281 0.00050995231 -0.00051320896 -0.00080744178 -13.484232 0 1716000 -13.484232 -13.484232 -0.00017583867 -0.00036087469 -6.3588966e-05 -0.00010305236 -13.484232 0 1716055 -13.484232 -13.484232 -1.8451816e-08 2.1250695e-07 -5.3978034e-07 2.7191794e-07 -13.484232 0 Loop time of 4.69235 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4840422756 -13.4842317982 -13.4842317982 Force two-norm initial, final = 0.062276 4.94543e-08 Force max component initial, final = 0.0567407 8.88119e-09 Final line search alpha, max atom move = 0.5 4.44059e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5354 | 4.5354 | 4.5354 | 0.0 | 96.66 Neigh | 0.019418 | 0.019418 | 0.019418 | 0.0 | 0.41 Comm | 0.03494 | 0.03494 | 0.03494 | 0.0 | 0.74 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.02 Other | | 0.1016 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716055 -13.488888 -13.488888 -7.3584791 5.2359632 -7.1038757 -20.207525 -13.488888 0 1716100 -13.489132 -13.489132 -2.0275957 -2.0023968 -2.0897067 -1.9906836 -13.489132 0 1716200 -13.489142 -13.489142 0.27946566 0.70356707 0.13366529 0.0011646204 -13.489142 0 1716300 -13.489143 -13.489143 0.022410297 0.0052884292 0.22977807 -0.1678356 -13.489143 0 1716400 -13.489143 -13.489143 0.12397849 0.032065294 0.19209335 0.14777683 -13.489143 0 1716500 -13.489144 -13.489144 -0.026932335 -0.044972719 -0.027317821 -0.0085064631 -13.489144 0 1716600 -13.489144 -13.489144 -0.0038693949 -0.0058467261 -0.0016274191 -0.0041340394 -13.489144 0 1716700 -13.489144 -13.489144 -0.0050048528 0.0052884263 -0.013790746 -0.0065122388 -13.489144 0 1716800 -13.489144 -13.489144 -0.0010952639 -0.0020312678 -0.00040693084 -0.00084759313 -13.489144 0 1716900 -13.489144 -13.489144 -1.4067199e-05 -2.4215119e-05 -2.0966022e-06 -1.5889876e-05 -13.489144 0 1717000 -13.489144 -13.489144 1.7801527e-07 9.929251e-07 1.5425227e-07 -6.1313154e-07 -13.489144 0 1717019 -13.489144 -13.489144 -7.9310077e-07 -2.4392e-07 -1.0678037e-06 -1.0675786e-06 -13.489144 0 Loop time of 6.355 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4888878977 -13.4891435926 -13.4891435926 Force two-norm initial, final = 0.0727625 4.97047e-09 Force max component initial, final = 0.0655085 3.46102e-09 Final line search alpha, max atom move = 1 3.46102e-09 Iterations, force evaluations = 964 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1417 | 6.1417 | 6.1417 | 0.0 | 96.64 Neigh | 0.024436 | 0.024436 | 0.024436 | 0.0 | 0.38 Comm | 0.048364 | 0.048364 | 0.048364 | 0.0 | 0.76 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.02 Other | | 0.1392 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 28 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 : 1717019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717019 -13.493993 -13.493993 -7.5171751 6.4766992 -8.3182429 -20.709981 -13.493993 0 1717100 -13.494261 -13.494261 -0.19707093 0.3429394 -0.011537829 -0.92261435 -13.494261 0 1717200 -13.494267 -13.494267 -0.24119657 0.18326087 -0.68850761 -0.21834299 -13.494267 0 1717300 -13.494268 -13.494268 0.14763551 0.36253433 -0.039379141 0.11975134 -13.494268 0 1717400 -13.49427 -13.49427 -0.015629656 0.002835728 -0.021634684 -0.028090013 -13.49427 0 1717500 -13.49427 -13.49427 0.041672706 0.053756845 0.0098249824 0.061436289 -13.49427 0 1717600 -13.49427 -13.49427 -0.029987751 -0.036431625 -0.011976848 -0.041554781 -13.49427 0 1717700 -13.49427 -13.49427 0.013888936 0.014285788 0.0077552913 0.019625729 -13.49427 0 1717800 -13.49427 -13.49427 -0.00044021596 -0.00016554739 -0.00090412369 -0.00025097681 -13.49427 0 1717900 -13.49427 -13.49427 -0.00016841362 -0.00034371168 4.5816426e-06 -0.00016611081 -13.49427 0 1718000 -13.49427 -13.49427 -8.3307453e-05 -4.4307423e-05 -0.00017743548 -2.817946e-05 -13.49427 0 1718086 -13.49427 -13.49427 -1.4625202e-06 -1.3626661e-06 -1.2155863e-06 -1.8093082e-06 -13.49427 0 Loop time of 7.01087 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4939933187 -13.494269923 -13.494269923 Force two-norm initial, final = 0.076629 2.51886e-08 Force max component initial, final = 0.0671204 5.86425e-09 Final line search alpha, max atom move = 0.5 2.93212e-09 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7758 | 6.7758 | 6.7758 | 0.0 | 96.65 Neigh | 0.026411 | 0.026411 | 0.026411 | 0.0 | 0.38 Comm | 0.053078 | 0.053078 | 0.053078 | 0.0 | 0.76 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.02 Other | | 0.1543 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718086 -13.498615 -13.498615 -6.7643352 7.7334649 -9.2827853 -18.743685 -13.498615 0 1718100 -13.498799 -13.498799 0.81092158 0.0075436675 1.8357993 0.5894218 -13.498799 0 1718200 -13.498834 -13.498834 -0.69690578 -1.5565211 -0.54294935 0.0087530725 -13.498834 0 1718300 -13.498838 -13.498838 0.05285389 0.16454365 -0.059958034 0.053976059 -13.498838 0 1718400 -13.498839 -13.498839 0.05422815 0.098049817 0.016271399 0.048363235 -13.498839 0 1718500 -13.49884 -13.49884 -0.013999847 -0.013045171 -0.022593025 -0.006361344 -13.49884 0 1718600 -13.49884 -13.49884 0.00047723165 -0.00082179348 -0.0010141618 0.0032676502 -13.49884 0 1718700 -13.49884 -13.49884 0.0032663538 0.0038083545 -0.0036562897 0.0096469966 -13.49884 0 1718800 -13.49884 -13.49884 0.00016025044 0.0014601879 -0.0011817302 0.00020229362 -13.49884 0 1718900 -13.49884 -13.49884 3.2510918e-06 -3.6549838e-06 8.1289076e-06 5.2793518e-06 -13.49884 0 1719000 -13.49884 -13.49884 2.3148319e-07 -2.1828325e-11 3.1971738e-07 3.7475403e-07 -13.49884 0 1719100 -13.49884 -13.49884 1.3204307e-08 1.369925e-08 1.278835e-08 1.312532e-08 -13.49884 0 1719151 -13.49884 -13.49884 1.5526017e-10 3.0646375e-10 5.9559841e-10 -4.3628166e-10 -13.49884 0 Loop time of 6.96914 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4986150414 -13.4988397132 -13.4988397132 Force two-norm initial, final = 0.0733568 4.02675e-12 Force max component initial, final = 0.0607323 1.92969e-12 Final line search alpha, max atom move = 0.5 9.64843e-13 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7411 | 6.7411 | 6.7411 | 0.0 | 96.73 Neigh | 0.020678 | 0.020678 | 0.020678 | 0.0 | 0.30 Comm | 0.052648 | 0.052648 | 0.052648 | 0.0 | 0.76 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.02 Other | | 0.1533 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 21 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 : 1719151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719151 -13.501664 -13.501664 -4.2349046 8.9452716 -9.7039001 -11.946085 -13.501664 0 1719200 -13.501753 -13.501753 -0.7604636 -0.8946059 -1.2442075 -0.14257742 -13.501753 0 1719300 -13.501759 -13.501759 0.16791881 -0.23353598 0.17846821 0.55882419 -13.501759 0 1719400 -13.501761 -13.501761 -0.085957198 0.13425351 -0.17525493 -0.21687018 -13.501761 0 1719500 -13.501761 -13.501761 -0.052323076 -0.2133304 0.065023091 -0.0086619222 -13.501761 0 1719600 -13.501762 -13.501762 -0.043380352 -0.041521809 -0.036771344 -0.051847903 -13.501762 0 1719700 -13.501762 -13.501762 -0.011341802 -0.0096695056 -0.0031990468 -0.021156853 -13.501762 0 1719800 -13.501762 -13.501762 -0.00084300955 -0.0010406592 -0.00093431334 -0.00055405611 -13.501762 0 1719866 -13.501762 -13.501762 -4.0243659e-08 3.5530151e-06 -6.6564467e-06 2.9827006e-06 -13.501762 0 Loop time of 4.70683 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5016639563 -13.5017618443 -13.5017618443 Force two-norm initial, final = 0.0582559 3.46295e-08 Force max component initial, final = 0.0386985 2.15644e-08 Final line search alpha, max atom move = 0.5 1.07822e-08 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5557 | 4.5557 | 4.5557 | 0.0 | 96.79 Neigh | 0.011571 | 0.011571 | 0.011571 | 0.0 | 0.25 Comm | 0.035044 | 0.035044 | 0.035044 | 0.0 | 0.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.02 Other | | 0.1035 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719866 -13.501843 -13.501843 -0.0459814 9.8369795 -9.4324646 -0.54245907 -13.501843 0 1719900 -13.50185 -13.50185 -0.098558526 -0.077853453 -0.11475169 -0.10307043 -13.50185 0 1720000 -13.50185 -13.50185 0.0067562114 0.0071821163 0.020926408 -0.0078398903 -13.50185 0 1720100 -13.50185 -13.50185 0.00037844398 0.00043327263 -0.00040182479 0.0011038841 -13.50185 0 1720200 -13.50185 -13.50185 -0.00072340617 -0.0010917317 -0.00059361877 -0.00048486802 -13.50185 0 1720300 -13.50185 -13.50185 0.00012162325 0.0021960629 -0.0002460673 -0.0015851259 -13.50185 0 1720400 -13.50185 -13.50185 -2.0950792e-05 -2.7063737e-06 -3.3652189e-05 -2.6493812e-05 -13.50185 0 1720500 -13.50185 -13.50185 2.1225281e-05 -1.0672709e-06 4.2939942e-05 2.1803172e-05 -13.50185 0 1720572 -13.50185 -13.50185 4.6947115e-10 1.3249504e-09 7.147775e-09 -7.064312e-09 -13.50185 0 Loop time of 4.5439 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5018432239 -13.5018504305 -13.5018504305 Force two-norm initial, final = 0.0441793 1.5957e-09 Force max component initial, final = 0.0318619 2.9269e-10 Final line search alpha, max atom move = 0.5 1.46345e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4099 | 4.4099 | 4.4099 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033395 | 0.033395 | 0.033395 | 0.0 | 0.73 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.02 Other | | 0.09969 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720572 -13.498192 -13.498192 5.5868542 9.9588908 -8.217795 15.019467 -13.498192 0 1720600 -13.498322 -13.498322 0.63150948 3.1456131 -1.4222144 0.1711297 -13.498322 0 1720700 -13.49833 -13.49833 0.025656092 0.023945073 0.051200673 0.0018225296 -13.49833 0 1720800 -13.49833 -13.49833 0.025243838 0.026507866 0.0041681909 0.045055458 -13.49833 0 1720900 -13.49833 -13.49833 0.022043032 0.0098426522 0.051723491 0.0045629536 -13.49833 0 1721000 -13.49833 -13.49833 -0.0051932908 -0.0071424335 -0.0038379764 -0.0045994624 -13.49833 0 1721100 -13.49833 -13.49833 0.00044176954 -0.0038440459 0.0032082395 0.0019611151 -13.49833 0 1721200 -13.49833 -13.49833 0.0058550106 0.0047842447 0.0076852948 0.0050954922 -13.49833 0 1721278 -13.49833 -13.49833 -1.4542768e-06 -1.0101044e-05 -1.2870918e-05 1.8609131e-05 -13.49833 0 Loop time of 4.74487 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4981923761 -13.4983300317 -13.4983300317 Force two-norm initial, final = 0.064997 3.49352e-07 Force max component initial, final = 0.0486478 8.91395e-08 Final line search alpha, max atom move = 0.5 4.45697e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6001 | 4.6001 | 4.6001 | 0.0 | 96.95 Neigh | 0.0046563 | 0.0046563 | 0.0046563 | 0.0 | 0.10 Comm | 0.035127 | 0.035127 | 0.035127 | 0.0 | 0.74 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.02 Other | | 0.1041 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721278 -13.490786 -13.490786 11.473995 9.0703554 -6.2978373 31.649468 -13.490786 0 1721300 -13.491273 -13.491273 -5.5036447 -7.0057357 -9.2872657 -0.21793279 -13.491273 0 1721400 -13.491343 -13.491343 -0.33069312 -0.33549466 -0.50405675 -0.15252795 -13.491343 0 1721500 -13.491344 -13.491344 -0.11663298 -0.024202066 -0.2232915 -0.10240538 -13.491344 0 1721600 -13.491344 -13.491344 -0.047175633 0.025061932 -0.082083641 -0.08450519 -13.491344 0 1721700 -13.491344 -13.491344 -0.024480698 -0.0080477345 -0.043184554 -0.022209807 -13.491344 0 1721800 -13.491344 -13.491344 -0.00043986477 1.3866406e-05 -0.00024160144 -0.0010918593 -13.491344 0 1721900 -13.491344 -13.491344 2.9801377e-05 6.3493091e-05 2.5795868e-05 1.1517184e-07 -13.491344 0 1721989 -13.491344 -13.491344 2.3005745e-09 -2.613004e-07 -1.2523652e-07 3.9343865e-07 -13.491344 0 Loop time of 4.59676 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4907855356 -13.4913442805 -13.4913442805 Force two-norm initial, final = 0.110774 3.99185e-09 Force max component initial, final = 0.102529 1.27443e-09 Final line search alpha, max atom move = 0.5 6.37217e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4371 | 4.4371 | 4.4371 | 0.0 | 96.53 Neigh | 0.024261 | 0.024261 | 0.024261 | 0.0 | 0.53 Comm | 0.034834 | 0.034834 | 0.034834 | 0.0 | 0.76 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.02 Other | | 0.09965 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1721989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721989 -13.480825 -13.480825 16.096838 7.170886 -4.2493577 45.368985 -13.480825 0 1722000 -13.481673 -13.481673 9.1718392 -0.55900456 4.7788865 23.295636 -13.481673 0 1722100 -13.481894 -13.481894 -0.049613463 -0.26910435 0.38430461 -0.26404065 -13.481894 0 1722200 -13.481895 -13.481895 -0.0092632091 -0.0039538533 0.044035812 -0.067871586 -13.481895 0 1722300 -13.481895 -13.481895 0.051744177 0.05110461 0.12008291 -0.015954987 -13.481895 0 1722400 -13.481895 -13.481895 -0.018405008 -0.0057574679 0.02314458 -0.072602137 -13.481895 0 1722500 -13.481896 -13.481896 -0.029982776 -0.033882415 -0.022277241 -0.033788671 -13.481896 0 1722600 -13.481896 -13.481896 -0.0049904331 -0.012218203 -0.0069559609 0.0042028642 -13.481896 0 1722700 -13.481896 -13.481896 -0.00017931947 -0.0016736565 -0.0017750149 0.002910713 -13.481896 0 1722800 -13.481896 -13.481896 0.00042594693 0.00013206604 -0.00031788665 0.0014636614 -13.481896 0 1722900 -13.481896 -13.481896 -0.00011756759 -0.00012904247 -0.00026291137 3.9251063e-05 -13.481896 0 1723000 -13.481896 -13.481896 -2.9513909e-07 -2.9336651e-08 1.3610638e-06 -2.2171444e-06 -13.481896 0 1723046 -13.481896 -13.481896 -1.1906667e-09 -5.2557718e-08 4.9410197e-08 -4.2447918e-10 -13.481896 0 Loop time of 6.87582 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4808248048 -13.4818955112 -13.4818955112 Force two-norm initial, final = 0.152656 2.45497e-09 Force max component initial, final = 0.147024 5.04708e-10 Final line search alpha, max atom move = 0.5 2.52354e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6479 | 6.6479 | 6.6479 | 0.0 | 96.68 Neigh | 0.025812 | 0.025812 | 0.025812 | 0.0 | 0.38 Comm | 0.051503 | 0.051503 | 0.051503 | 0.0 | 0.75 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.02 Other | | 0.1492 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723046 -13.469846 -13.469846 18.449847 4.5788696 -2.5390791 53.309751 -13.469846 0 1723100 -13.471223 -13.471223 1.6397464 5.3795446 2.1461781 -2.6064836 -13.471223 0 1723200 -13.471262 -13.471262 -0.092410446 -0.14001591 -0.18561548 0.048400057 -13.471262 0 1723300 -13.471262 -13.471262 0.0151745 0.09184459 0.13583105 -0.18215214 -13.471262 0 1723400 -13.471263 -13.471263 -0.046709657 -0.034297586 -0.041374968 -0.064456416 -13.471263 0 1723500 -13.471263 -13.471263 -0.0072111893 0.0024362564 0.0025723831 -0.026642207 -13.471263 0 1723600 -13.471263 -13.471263 0.0099190685 0.0098545646 0.014940048 0.0049625929 -13.471263 0 1723700 -13.471263 -13.471263 0.011010022 0.005479303 0.0029935195 0.024557243 -13.471263 0 1723800 -13.471263 -13.471263 0.00038857099 0.000372623 0.000426419 0.00036667097 -13.471263 0 1723900 -13.471263 -13.471263 0.00015085571 0.00010319757 0.00010699954 0.00024237003 -13.471263 0 1724000 -13.471263 -13.471263 5.2416976e-06 8.4648622e-06 9.9151619e-06 -2.6549313e-06 -13.471263 0 1724100 -13.471263 -13.471263 4.6771883e-09 5.9165193e-09 1.0955455e-08 -2.8404096e-09 -13.471263 0 1724108 -13.471263 -13.471263 7.1854839e-12 7.3842777e-09 9.7259186e-09 -1.708864e-08 -13.471263 0 Loop time of 6.88298 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4698458056 -13.4712626075 -13.4712626075 Force two-norm initial, final = 0.177353 1.67036e-10 Force max component initial, final = 0.17284 5.53989e-11 Final line search alpha, max atom move = 0.5 2.76995e-11 Iterations, force evaluations = 1062 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6491 | 6.6491 | 6.6491 | 0.0 | 96.60 Neigh | 0.02976 | 0.02976 | 0.02976 | 0.0 | 0.43 Comm | 0.052224 | 0.052224 | 0.052224 | 0.0 | 0.76 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.02 Other | | 0.1505 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 1724108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724108 -13.45903 -13.45903 19.001393 2.3689087 -1.2580473 55.893316 -13.45903 0 1724200 -13.460482 -13.460482 1.4575151 1.506393 2.815637 0.050515269 -13.460482 0 1724300 -13.460521 -13.460521 -0.36938075 0.29488079 0.082558762 -1.4855818 -13.460521 0 1724400 -13.460531 -13.460531 -0.062817389 -0.41772867 0.22787362 0.0014028818 -13.460531 0 1724500 -13.460534 -13.460534 0.013854092 0.030886389 0.017842195 -0.0071663088 -13.460534 0 1724600 -13.460534 -13.460534 -0.0011968067 0.048025459 -0.023840804 -0.027775075 -13.460534 0 1724700 -13.460534 -13.460534 0.00012982327 -0.00054482367 0.00038498086 0.00054931262 -13.460534 0 1724800 -13.460534 -13.460534 -0.00012826486 0.0001082979 -4.4926224e-05 -0.00044816626 -13.460534 0 1724814 -13.460534 -13.460534 1.6609359e-06 -2.2933863e-06 3.0789583e-06 4.1972357e-06 -13.460534 0 Loop time of 4.7466 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4590300888 -13.4605340315 -13.4605340315 Force two-norm initial, final = 0.185273 5.14607e-07 Force max component initial, final = 0.18132 8.83546e-08 Final line search alpha, max atom move = 0.5 4.41773e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5347 | 4.5347 | 4.5347 | 0.0 | 95.54 Neigh | 0.068382 | 0.068382 | 0.068382 | 0.0 | 1.44 Comm | 0.038998 | 0.038998 | 0.038998 | 0.0 | 0.82 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.02 Other | | 0.1036 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 1724814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724814 -13.449008 -13.449008 17.988546 0.21669525 -0.51254835 54.26149 -13.449008 0 1724900 -13.45038 -13.45038 0.10575392 1.8278349 -0.51012458 -1.0004485 -13.45038 0 1725000 -13.450402 -13.450402 0.0070612195 0.030160063 -0.00096718668 -0.0080092172 -13.450402 0 1725100 -13.450402 -13.450402 -0.00036884396 -0.00097401716 0.0040039637 -0.0041364785 -13.450402 0 1725200 -13.450402 -13.450402 -0.0037083528 -0.002600212 -0.0023740947 -0.0061507517 -13.450402 0 1725300 -13.450402 -13.450402 -0.0013864669 -0.001163597 -0.0011658042 -0.0018299997 -13.450402 0 1725400 -13.450402 -13.450402 -0.002295851 -0.001767633 -0.0016427441 -0.003477176 -13.450402 0 1725500 -13.450402 -13.450402 -0.00012313725 -7.2220082e-05 -7.0041071e-05 -0.00022715059 -13.450402 0 1725518 -13.450402 -13.450402 -4.3829265e-06 -8.2102849e-06 -8.5360119e-06 3.5975173e-06 -13.450402 0 Loop time of 4.55007 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.449008327 -13.450402107 -13.450402107 Force two-norm initial, final = 0.17967 6.75385e-08 Force max component initial, final = 0.176132 2.77228e-08 Final line search alpha, max atom move = 0.5 1.38614e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3866 | 4.3866 | 4.3866 | 0.0 | 96.41 Neigh | 0.027769 | 0.027769 | 0.027769 | 0.0 | 0.61 Comm | 0.035225 | 0.035225 | 0.035225 | 0.0 | 0.77 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.02 Other | | 0.09956 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 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 : 1725518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725518 -13.440071 -13.440071 16.4442 -1.0461534 -0.026444827 50.405199 -13.440071 0 1725600 -13.441242 -13.441242 -0.33102524 -0.28353706 -0.53663335 -0.17290529 -13.441242 0 1725700 -13.441255 -13.441255 -0.21975051 -0.26396379 0.67831557 -1.0736033 -13.441255 0 1725800 -13.441255 -13.441255 -0.013081505 -0.0050246224 -0.04609196 0.011872068 -13.441255 0 1725900 -13.441255 -13.441255 -0.039199892 -0.051132797 0.023112433 -0.08957931 -13.441255 0 1726000 -13.441256 -13.441256 0.0085472128 0.0054984878 0.032626187 -0.012483037 -13.441256 0 1726100 -13.441256 -13.441256 0.0019366826 0.0018457104 0.0050626961 -0.0010983586 -13.441256 0 1726200 -13.441256 -13.441256 0.0084082246 0.0079990824 0.0041374537 0.013088138 -13.441256 0 1726300 -13.441256 -13.441256 0.00092737739 0.0010397742 0.0023713119 -0.00062895388 -13.441256 0 1726400 -13.441256 -13.441256 -0.00038181309 -0.00011154484 -0.00042746895 -0.00060642548 -13.441256 0 1726500 -13.441256 -13.441256 -3.2342383e-05 -4.2891015e-05 -0.00017748366 0.00012334753 -13.441256 0 1726518 -13.441256 -13.441256 0.0001016183 8.9870515e-05 4.4662263e-05 0.00017032211 -13.441256 0 Loop time of 6.59804 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4400706992 -13.4412555306 -13.4412555306 Force two-norm initial, final = 0.166895 6.74425e-07 Force max component initial, final = 0.163713 5.53179e-07 Final line search alpha, max atom move = 1 5.53179e-07 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3766 | 6.3766 | 6.3766 | 0.0 | 96.64 Neigh | 0.025352 | 0.025352 | 0.025352 | 0.0 | 0.38 Comm | 0.049725 | 0.049725 | 0.049725 | 0.0 | 0.75 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.02 Other | | 0.145 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1726518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726518 -13.432322 -13.432322 14.428513 -1.6455296 0.17734144 44.753727 -13.432322 0 1726600 -13.433258 -13.433258 -0.16008301 0.024767367 0.1657748 -0.6707912 -13.433258 0 1726700 -13.433261 -13.433261 0.017608714 -0.023504553 -0.016825304 0.093156 -13.433261 0 1726800 -13.433261 -13.433261 0.15682918 0.10705707 0.084096674 0.2793338 -13.433261 0 1726900 -13.433261 -13.433261 0.0056013196 0.026800092 0.022084991 -0.032081124 -13.433261 0 1727000 -13.433261 -13.433261 0.00091236649 0.004950015 0.011457756 -0.013670672 -13.433261 0 1727100 -13.433261 -13.433261 -0.00038396867 0.0014661568 0.0048563333 -0.0074743961 -13.433261 0 1727200 -13.433261 -13.433261 -0.00056664567 0.0015828234 0.0012609282 -0.0045436886 -13.433261 0 1727300 -13.433261 -13.433261 0.00066768424 0.00087466125 0.00017653522 0.00095185624 -13.433261 0 1727400 -13.433261 -13.433261 0.00017485495 0.00030780078 5.4961437e-05 0.00016180263 -13.433261 0 1727500 -13.433261 -13.433261 7.4113871e-05 -0.00017911087 0.00054316798 -0.00014171549 -13.433261 0 1727600 -13.433261 -13.433261 -3.8175438e-06 7.0084418e-05 -2.6170525e-05 -5.5366525e-05 -13.433261 0 1727700 -13.433261 -13.433261 2.3164879e-05 2.1429514e-05 2.7141813e-05 2.0923311e-05 -13.433261 0 1727800 -13.433261 -13.433261 3.5369155e-06 3.944363e-06 6.1630435e-06 5.0333985e-07 -13.433261 0 1727900 -13.433261 -13.433261 2.3038728e-06 3.3328093e-06 4.4112609e-06 -8.3245167e-07 -13.433261 0 1727901 -13.433261 -13.433261 -1.9731912e-06 -1.5732331e-06 2.8019349e-07 -4.626534e-06 -13.433261 0 Loop time of 8.95981 on 1 procs for 1383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4323218259 -13.4332611126 -13.4332611126 Force two-norm initial, final = 0.148271 1.59611e-08 Force max component initial, final = 0.145441 1.50351e-08 Final line search alpha, max atom move = 1 1.50351e-08 Iterations, force evaluations = 1383 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6701 | 8.6701 | 8.6701 | 0.0 | 96.77 Neigh | 0.021407 | 0.021407 | 0.021407 | 0.0 | 0.24 Comm | 0.067389 | 0.067389 | 0.067389 | 0.0 | 0.75 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 0.02 Other | | 0.1991 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727901 -13.425733 -13.425733 12.24951 -2.0907198 0.21211382 38.627135 -13.425733 0 1728000 -13.426429 -13.426429 -0.89921106 -1.1477809 -0.67319179 -0.87666053 -13.426429 0 1728100 -13.426438 -13.426438 0.03957937 -0.0077901041 0.043423793 0.083104421 -13.426438 0 1728200 -13.426438 -13.426438 0.037850592 0.0032744451 0.037647523 0.072629808 -13.426438 0 1728300 -13.426439 -13.426439 0.015533077 -0.012389808 -0.0010221882 0.060011227 -13.426439 0 1728400 -13.426439 -13.426439 -0.016992824 -0.027667812 -0.0095553104 -0.013755348 -13.426439 0 1728500 -13.426439 -13.426439 -6.6500179e-05 -0.0023635256 0.0050726279 -0.0029086028 -13.426439 0 1728600 -13.426439 -13.426439 0.0021954119 0.00091033026 0.0032866701 0.0023892355 -13.426439 0 1728700 -13.426439 -13.426439 0.0006380969 0.0019247684 -0.00037110052 0.0003606228 -13.426439 0 1728800 -13.426439 -13.426439 0.00028040941 -0.000179854 0.0007234147 0.00029766752 -13.426439 0 1728900 -13.426439 -13.426439 0.0011361817 -3.6831465e-05 0.002239483 0.0012058935 -13.426439 0 1729000 -13.426439 -13.426439 -7.3483658e-05 0.0018342917 0.00079417789 -0.0028489206 -13.426439 0 1729100 -13.426439 -13.426439 -1.5250797e-07 -1.3180492e-06 -1.8859654e-06 2.7464907e-06 -13.426439 0 1729200 -13.426439 -13.426439 4.2540336e-07 3.4867418e-07 7.6474636e-07 1.6278955e-07 -13.426439 0 1729262 -13.426439 -13.426439 7.1322521e-10 5.4380127e-09 -1.9476626e-10 -3.1035708e-09 -13.426439 0 Loop time of 8.95958 on 1 procs for 1361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4257330046 -13.4264385695 -13.4264385695 Force two-norm initial, final = 0.12808 3.34795e-11 Force max component initial, final = 0.125596 1.7691e-11 Final line search alpha, max atom move = 1 1.7691e-11 Iterations, force evaluations = 1361 2719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6592 | 8.6592 | 8.6592 | 0.0 | 96.65 Neigh | 0.033921 | 0.033921 | 0.033921 | 0.0 | 0.38 Comm | 0.067585 | 0.067585 | 0.067585 | 0.0 | 0.75 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.02 Other | | 0.1971 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1729262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729262 -13.420265 -13.420265 10.229815 -2.0685617 0.35512015 32.402885 -13.420265 0 1729300 -13.420721 -13.420721 0.22508047 -0.33348061 0.88392941 0.1247926 -13.420721 0 1729400 -13.420761 -13.420761 -0.042346404 -0.18555306 0.27532798 -0.21681413 -13.420761 0 1729500 -13.420763 -13.420763 -0.12184858 -0.27298873 0.092997821 -0.18555483 -13.420763 0 1729600 -13.420764 -13.420764 -0.026121055 0.11390787 -0.17734649 -0.014924547 -13.420764 0 1729700 -13.420765 -13.420765 -0.070268405 -0.11036853 -0.064142666 -0.036294017 -13.420765 0 1729800 -13.420765 -13.420765 0.014836059 0.053240236 0.035223728 -0.043955786 -13.420765 0 1729900 -13.420765 -13.420765 0.0097998692 0.007332345 -0.023956053 0.046023315 -13.420765 0 1730000 -13.420765 -13.420765 -0.00023611827 0.0055555672 0.0054264847 -0.011690407 -13.420765 0 1730100 -13.420765 -13.420765 0.0041480023 0.0043940233 0.0033785274 0.0046714562 -13.420765 0 1730169 -13.420765 -13.420765 0.00079021159 0.0020242606 0.0013833148 -0.0010369407 -13.420765 0 Loop time of 5.91139 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 = -13.4202648983 -13.4207654528 -13.4207654528 Force two-norm initial, final = 0.107511 1.07332e-05 Force max component initial, final = 0.105407 6.58786e-06 Final line search alpha, max atom move = 1 6.58786e-06 Iterations, force evaluations = 907 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.714 | 5.714 | 5.714 | 0.0 | 96.66 Neigh | 0.022983 | 0.022983 | 0.022983 | 0.0 | 0.39 Comm | 0.044733 | 0.044733 | 0.044733 | 0.0 | 0.76 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.02 Other | | 0.1285 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1730169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730169 -13.415859 -13.415859 8.1187565 -2.0990912 0.27100623 26.184355 -13.415859 0 1730200 -13.416165 -13.416165 0.086585972 0.36177326 0.25114968 -0.35316503 -13.416165 0 1730300 -13.41619 -13.41619 -0.063435673 -0.19251912 0.077625894 -0.075413797 -13.41619 0 1730400 -13.41619 -13.41619 -0.0066118992 -0.017899921 -0.008016906 0.0060811295 -13.41619 0 1730500 -13.41619 -13.41619 -0.0066305336 -0.00082258866 0.007099327 -0.026168339 -13.41619 0 1730600 -13.41619 -13.41619 -0.0001522634 0.00073182786 -0.00076173881 -0.00042687925 -13.41619 0 1730700 -13.41619 -13.41619 -1.1880583e-06 1.0589855e-06 -3.0256925e-07 -4.3205912e-06 -13.41619 0 1730800 -13.41619 -13.41619 -2.7155432e-09 -1.7634394e-08 2.1185636e-09 7.3692003e-09 -13.41619 0 1730900 -13.41619 -13.41619 -8.3665038e-09 -1.1286897e-09 -1.097634e-08 -1.2994481e-08 -13.41619 0 1730911 -13.41619 -13.41619 -4.0089457e-10 -1.2846569e-09 -3.6000708e-10 4.4198024e-10 -13.41619 0 Loop time of 4.80075 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4158589044 -13.4161902875 -13.4161902875 Force two-norm initial, final = 0.0869854 1.42395e-11 Force max component initial, final = 0.0852122 4.18219e-12 Final line search alpha, max atom move = 0.5 2.09109e-12 Iterations, force evaluations = 742 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6475 | 4.6475 | 4.6475 | 0.0 | 96.81 Neigh | 0.012098 | 0.012098 | 0.012098 | 0.0 | 0.25 Comm | 0.035657 | 0.035657 | 0.035657 | 0.0 | 0.74 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.02 Other | | 0.1045 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1730911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730911 -13.412459 -13.412459 6.3169489 -1.5595348 0.24969927 20.260682 -13.412459 0 1731000 -13.412654 -13.412654 0.00048473238 0.14934128 -0.012222104 -0.13566498 -13.412654 0 1731100 -13.412659 -13.412659 0.14808485 -0.35580582 0.47496582 0.32509454 -13.412659 0 1731200 -13.412659 -13.412659 0.01228929 -0.014914931 0.013370267 0.038412535 -13.412659 0 1731300 -13.412659 -13.412659 0.00037579504 0.00090061463 -0.0015009367 0.0017277072 -13.412659 0 1731400 -13.412659 -13.412659 3.5784491e-05 -0.0010848874 0.00066242227 0.00052981865 -13.412659 0 1731465 -13.412659 -13.412659 -0.0004024853 -0.00018517363 -0.00067265722 -0.00034962505 -13.412659 0 Loop time of 3.54804 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 = -13.4124587221 -13.4126594402 -13.4126594402 Force two-norm initial, final = 0.0672924 2.58802e-06 Force max component initial, final = 0.0659563 2.19027e-06 Final line search alpha, max atom move = 1 2.19027e-06 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4292 | 3.4292 | 3.4292 | 0.0 | 96.65 Neigh | 0.014387 | 0.014387 | 0.014387 | 0.0 | 0.41 Comm | 0.026772 | 0.026772 | 0.026772 | 0.0 | 0.75 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.02 Other | | 0.077 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1731465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731465 -13.410022 -13.410022 4.3311497 -1.4164449 0.028337362 14.381557 -13.410022 0 1731500 -13.410118 -13.410118 0.84159566 2.4431113 -0.58243203 0.66410774 -13.410118 0 1731600 -13.410124 -13.410124 0.20912131 -0.20504218 0.28433312 0.548073 -13.410124 0 1731700 -13.410125 -13.410125 0.0454265 0.13023575 0.00023882212 0.0058049244 -13.410125 0 1731800 -13.410125 -13.410125 0.045239223 -0.097764565 0.20448071 0.029001519 -13.410125 0 1731900 -13.410126 -13.410126 0.0016634083 -0.018132399 0.011178855 0.011943769 -13.410126 0 1732000 -13.410126 -13.410126 0.00020532077 0.0015901468 -0.0073317826 0.0063575982 -13.410126 0 1732051 -13.410126 -13.410126 0.00062340139 0.0017002023 0.0015566273 -0.0013866254 -13.410126 0 Loop time of 3.73492 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4100224228 -13.4101257256 -13.4101257256 Force two-norm initial, final = 0.0478595 1.08099e-05 Force max component initial, final = 0.0468297 5.53737e-06 Final line search alpha, max atom move = 1 5.53737e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6158 | 3.6158 | 3.6158 | 0.0 | 96.81 Neigh | 0.0078297 | 0.0078297 | 0.0078297 | 0.0 | 0.21 Comm | 0.028107 | 0.028107 | 0.028107 | 0.0 | 0.75 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.00 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.02 Other | | 0.08243 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1732051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732051 -13.408517 -13.408517 2.8163576 -0.70818289 0.32530149 8.8319541 -13.408517 0 1732100 -13.408555 -13.408555 -0.081936564 0.00037893568 0.14566324 -0.39185187 -13.408555 0 1732200 -13.408556 -13.408556 -0.10056216 -0.040816547 0.0027604289 -0.26363038 -13.408556 0 1732300 -13.408557 -13.408557 -0.0095896248 -0.079470413 -0.021001782 0.071703321 -13.408557 0 1732400 -13.408557 -13.408557 0.028543034 0.13885738 0.022657123 -0.0758854 -13.408557 0 1732500 -13.408557 -13.408557 0.0064437025 0.0095496326 0.0029917409 0.0067897338 -13.408557 0 1732600 -13.408557 -13.408557 0.00030513136 0.00033743424 0.00041352116 0.00016443868 -13.408557 0 1732700 -13.408557 -13.408557 6.4477509e-05 -0.00046418151 0.00026508839 0.00039252565 -13.408557 0 1732767 -13.408557 -13.408557 1.1482584e-06 -2.7501251e-06 3.8024813e-06 2.3924191e-06 -13.408557 0 Loop time of 4.61575 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4085174007 -13.4085574672 -13.4085574672 Force two-norm initial, final = 0.0293723 8.66066e-08 Force max component initial, final = 0.0287642 1.86863e-08 Final line search alpha, max atom move = 0.5 9.34316e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4696 | 4.4696 | 4.4696 | 0.0 | 96.83 Neigh | 0.0078998 | 0.0078998 | 0.0078998 | 0.0 | 0.17 Comm | 0.034936 | 0.034936 | 0.034936 | 0.0 | 0.76 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.02 Other | | 0.1023 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1732767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732767 -13.407929 -13.407929 1.1913996 -0.15069028 0.016222596 3.7086665 -13.407929 0 1732800 -13.407936 -13.407936 -0.10757417 -0.23637292 -0.080671105 -0.0056784768 -13.407936 0 1732900 -13.407936 -13.407936 -0.025822677 -0.001897141 -0.05635276 -0.019218129 -13.407936 0 1733000 -13.407936 -13.407936 -0.021161128 0.0093101552 -0.079497408 0.0067038703 -13.407936 0 1733100 -13.407936 -13.407936 -0.0073268009 -0.015684256 -0.0071377185 0.00084157187 -13.407936 0 1733200 -13.407936 -13.407936 0.0027817314 0.0041313129 0.0028541215 0.0013597597 -13.407936 0 1733300 -13.407936 -13.407936 -0.00043334995 -0.0004266197 -0.00091277385 3.9343694e-05 -13.407936 0 1733400 -13.407936 -13.407936 8.2027962e-05 0.0013008318 0.00029591885 -0.0013506668 -13.407936 0 1733482 -13.407936 -13.407936 -1.2674816e-07 -2.8812285e-06 -2.9008075e-06 5.4017916e-06 -13.407936 0 Loop time of 4.57071 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.40792947 -13.4079361612 -13.4079361612 Force two-norm initial, final = 0.0122784 9.07972e-08 Force max component initial, final = 0.01208 1.75949e-08 Final line search alpha, max atom move = 0.5 8.79746e-09 Iterations, force evaluations = 715 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4321 | 4.4321 | 4.4321 | 0.0 | 96.97 Neigh | 0.0033712 | 0.0033712 | 0.0033712 | 0.0 | 0.07 Comm | 0.033707 | 0.033707 | 0.033707 | 0.0 | 0.74 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.02 Other | | 0.1006 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733482 -13.408238 -13.408238 -0.61690608 0.015125156 -0.045413418 -1.82043 -13.408238 0 1733500 -13.40824 -13.40824 -0.10963704 -0.11823946 -0.097403763 -0.11326789 -13.40824 0 1733600 -13.40824 -13.40824 -0.004109919 -0.0012494066 -0.0037224965 -0.007357854 -13.40824 0 1733700 -13.40824 -13.40824 -0.0013063082 0.00019324275 -0.0012409366 -0.0028712307 -13.40824 0 1733800 -13.40824 -13.40824 0.0011524623 0.00068089457 0.0017111847 0.0010653076 -13.40824 0 1733900 -13.40824 -13.40824 0.00037815262 0.0017438735 0.00074296507 -0.0013523807 -13.40824 0 1734000 -13.40824 -13.40824 -0.00022546654 7.0135084e-06 -0.00073448715 5.1074017e-05 -13.40824 0 1734100 -13.40824 -13.40824 9.4559745e-05 0.00012698731 7.6507289e-05 8.0184636e-05 -13.40824 0 1734200 -13.40824 -13.40824 1.256961e-05 -2.9171777e-05 1.97494e-05 4.7131206e-05 -13.40824 0 1734300 -13.40824 -13.40824 1.1113945e-06 -2.8162275e-06 3.0167536e-06 3.1336573e-06 -13.40824 0 1734400 -13.40824 -13.40824 5.4782774e-07 9.1225955e-07 3.0369422e-07 4.2752946e-07 -13.40824 0 1734500 -13.40824 -13.40824 1.8233797e-09 -3.3183485e-09 4.5206655e-09 4.2678222e-09 -13.40824 0 1734600 -13.40824 -13.40824 4.9405385e-09 9.9997914e-09 -4.5340592e-10 5.2752302e-09 -13.40824 0 1734700 -13.40824 -13.40824 2.6053422e-09 4.2877954e-09 1.0894371e-09 2.4387943e-09 -13.40824 0 1734795 -13.40824 -13.40824 2.7998413e-10 3.1409167e-11 4.4935524e-10 3.5918797e-10 -13.40824 0 Loop time of 8.53787 on 1 procs for 1313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4082381863 -13.4082397281 -13.4082397281 Force two-norm initial, final = 0.00601614 1.92759e-12 Force max component initial, final = 0.00592986 1.46369e-12 Final line search alpha, max atom move = 1 1.46369e-12 Iterations, force evaluations = 1313 2621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2814 | 8.2814 | 8.2814 | 0.0 | 97.00 Neigh | 0.002301 | 0.002301 | 0.002301 | 0.0 | 0.03 Comm | 0.063005 | 0.063005 | 0.063005 | 0.0 | 0.74 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.02 Other | | 0.1895 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1734795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734795 -13.409445 -13.409445 -2.1065599 0.61829854 -0.20099296 -6.7369851 -13.409445 0 1734800 -13.40946 -13.40946 0.75647102 -0.15400521 3.9409164 -1.5174981 -13.40946 0 1734900 -13.409468 -13.409468 -0.043563021 -0.025529208 0.3054869 -0.41064675 -13.409468 0 1735000 -13.409468 -13.409468 0.12618589 -0.049347193 0.15413397 0.27377088 -13.409468 0 1735100 -13.409469 -13.409469 -0.072055393 -0.074704484 -0.032208448 -0.10925325 -13.409469 0 1735200 -13.409469 -13.409469 0.01439784 0.042697552 -0.0085039119 0.0089998795 -13.409469 0 1735300 -13.409469 -13.409469 0.00017588245 -0.00040059103 0.00079415784 0.00013408052 -13.409469 0 1735400 -13.409469 -13.409469 6.0236838e-06 6.9267721e-06 2.1317255e-05 -1.0172975e-05 -13.409469 0 1735500 -13.409469 -13.409469 1.6689102e-09 -9.0153671e-09 -1.5120012e-08 2.9142109e-08 -13.409469 0 1735506 -13.409469 -13.409469 -2.9955502e-09 1.9986947e-07 -1.7721395e-07 -3.1642178e-08 -13.409469 0 Loop time of 4.48961 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4094445349 -13.4094686891 -13.4094686891 Force two-norm initial, final = 0.0224132 1.32209e-09 Force max component initial, final = 0.0219444 6.50971e-10 Final line search alpha, max atom move = 0.5 3.25485e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3489 | 4.3489 | 4.3489 | 0.0 | 96.87 Neigh | 0.0074284 | 0.0074284 | 0.0074284 | 0.0 | 0.17 Comm | 0.033653 | 0.033653 | 0.033653 | 0.0 | 0.75 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.02 Other | | 0.09867 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735506 -13.411573 -13.411573 -3.5085879 1.1011672 -0.12552597 -11.501405 -13.411573 0 1735600 -13.411645 -13.411645 -0.092013721 -0.13619181 0.43420164 -0.57405099 -13.411645 0 1735700 -13.411646 -13.411646 0.072970348 0.017552135 0.056709362 0.14464955 -13.411646 0 1735800 -13.411646 -13.411646 -0.017404108 0.08660574 -0.13621097 -0.0026070921 -13.411646 0 1735900 -13.411646 -13.411646 -0.0010132075 -0.0058896085 -0.0011654736 0.0040154595 -13.411646 0 1736000 -13.411646 -13.411646 -0.0001238925 0.00044521969 -0.00089788521 8.0988005e-05 -13.411646 0 1736100 -13.411646 -13.411646 5.3113048e-05 0.00023018779 -0.00011879124 4.7942595e-05 -13.411646 0 1736200 -13.411646 -13.411646 -2.8108178e-06 3.08843e-06 -8.0700034e-06 -3.4508801e-06 -13.411646 0 1736300 -13.411646 -13.411646 1.0861171e-08 1.8744367e-08 1.7759773e-08 -3.9206253e-09 -13.411646 0 1736326 -13.411646 -13.411646 8.8257573e-09 1.3096263e-08 1.3140827e-08 2.401813e-10 -13.411646 0 Loop time of 5.33715 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 = -13.4115726256 -13.4116462294 -13.4116462294 Force two-norm initial, final = 0.0382826 6.67485e-11 Force max component initial, final = 0.0374601 4.27934e-11 Final line search alpha, max atom move = 1 4.27934e-11 Iterations, force evaluations = 820 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1674 | 5.1674 | 5.1674 | 0.0 | 96.82 Neigh | 0.012337 | 0.012337 | 0.012337 | 0.0 | 0.23 Comm | 0.039795 | 0.039795 | 0.039795 | 0.0 | 0.75 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.02 Other | | 0.1166 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 1736326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736326 -13.414656 -13.414656 -5.1141311 1.3221105 -0.17546531 -16.489038 -13.414656 0 1736400 -13.414807 -13.414807 0.029114652 -0.12897669 -0.24348428 0.45980493 -13.414807 0 1736500 -13.414808 -13.414808 0.023048553 0.01229166 0.044088464 0.012765534 -13.414808 0 1736600 -13.414808 -13.414808 -0.032947192 -0.048241398 -0.04953311 -0.0010670684 -13.414808 0 1736700 -13.414808 -13.414808 0.012468243 -0.004185774 0.014745978 0.026844524 -13.414808 0 1736800 -13.414808 -13.414808 -0.00012312732 -7.4679578e-05 -0.00020143568 -9.32667e-05 -13.414808 0 1736900 -13.414808 -13.414808 6.026333e-07 1.52021e-06 3.3112028e-07 -4.3430404e-08 -13.414808 0 1737000 -13.414808 -13.414808 8.8041712e-10 -7.9662975e-08 -5.0039251e-10 8.2804619e-08 -13.414808 0 1737021 -13.414808 -13.414808 9.661689e-10 2.0263504e-09 6.4297971e-10 2.2917658e-10 -13.414808 0 Loop time of 4.5805 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4146560169 -13.414807848 -13.414807848 Force two-norm initial, final = 0.0547914 1.08424e-11 Force max component initial, final = 0.0536961 6.5971e-12 Final line search alpha, max atom move = 1 6.5971e-12 Iterations, force evaluations = 695 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4345 | 4.4345 | 4.4345 | 0.0 | 96.81 Neigh | 0.011818 | 0.011818 | 0.011818 | 0.0 | 0.26 Comm | 0.033751 | 0.033751 | 0.033751 | 0.0 | 0.74 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.02 Other | | 0.09952 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1737021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737021 -13.418734 -13.418734 -6.7540309 1.5343779 -0.34564745 -21.450823 -13.418734 0 1737100 -13.418988 -13.418988 0.05015926 -0.052021707 0.42322485 -0.22072536 -13.418988 0 1737200 -13.418991 -13.418991 -0.075330607 0.065929285 -0.19353406 -0.098387047 -13.418991 0 1737300 -13.418992 -13.418992 -0.1401508 -0.31513838 -0.17365602 0.068342 -13.418992 0 1737400 -13.418994 -13.418994 -0.023979629 -0.034667237 -0.014668621 -0.022603028 -13.418994 0 1737500 -13.418994 -13.418994 0.00092009408 -0.00075796412 0.0024473127 0.0010709337 -13.418994 0 1737600 -13.418994 -13.418994 0.00047788348 -0.00019653718 0.00065116165 0.00097902597 -13.418994 0 1737700 -13.418994 -13.418994 4.6876061e-06 6.2132567e-07 4.8177696e-07 1.2959716e-05 -13.418994 0 1737757 -13.418994 -13.418994 1.7853491e-07 -8.4631191e-08 -4.6744074e-08 6.6698001e-07 -13.418994 0 Loop time of 4.69215 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4187338954 -13.4189937331 -13.4189937331 Force two-norm initial, final = 0.0712196 2.3523e-09 Force max component initial, final = 0.0698377 2.17148e-09 Final line search alpha, max atom move = 0.5 1.08574e-09 Iterations, force evaluations = 736 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5297 | 4.5297 | 4.5297 | 0.0 | 96.54 Neigh | 0.023528 | 0.023528 | 0.023528 | 0.0 | 0.50 Comm | 0.035758 | 0.035758 | 0.035758 | 0.0 | 0.76 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.02 Other | | 0.1023 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1737757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737757 -13.423863 -13.423863 -8.2286601 1.7204299 -0.26693114 -26.139479 -13.423863 0 1737800 -13.424226 -13.424226 -1.3115739 -1.6735584 -1.5318234 -0.72934003 -13.424226 0 1737900 -13.424242 -13.424242 -0.17836679 0.2523249 -0.1100439 -0.67738137 -13.424242 0 1738000 -13.424247 -13.424247 0.056549727 -0.15391242 0.16556469 0.15799691 -13.424247 0 1738100 -13.42425 -13.42425 0.25204262 0.14793992 0.50123427 0.10695367 -13.42425 0 1738200 -13.424258 -13.424258 0.011068442 0.013629752 0.0049226711 0.014652902 -13.424258 0 1738300 -13.424258 -13.424258 0.00016078833 -0.00026293851 0.0022438784 -0.0014985749 -13.424258 0 1738400 -13.424258 -13.424258 -5.3266392e-06 -1.2012297e-05 -8.449443e-06 4.4818227e-06 -13.424258 0 1738500 -13.424258 -13.424258 -7.3597218e-07 -1.0189991e-06 2.1251407e-06 -3.3140581e-06 -13.424258 0 1738600 -13.424258 -13.424258 3.6674041e-08 -1.8800767e-06 -4.8413934e-07 2.4742381e-06 -13.424258 0 1738628 -13.424258 -13.424258 1.2074606e-07 5.3841615e-07 5.5663666e-07 -7.3281464e-07 -13.424258 0 Loop time of 5.69989 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 = -13.4238625055 -13.4242576847 -13.4242576847 Force two-norm initial, final = 0.0867474 3.51535e-09 Force max component initial, final = 0.0850765 2.3851e-09 Final line search alpha, max atom move = 1 2.3851e-09 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.495 | 5.495 | 5.495 | 0.0 | 96.40 Neigh | 0.03416 | 0.03416 | 0.03416 | 0.0 | 0.60 Comm | 0.044133 | 0.044133 | 0.044133 | 0.0 | 0.77 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.02 Other | | 0.1255 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1738628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738628 -13.430094 -13.430094 -9.7025442 1.7786974 -0.19083687 -30.695493 -13.430094 0 1738700 -13.430645 -13.430645 -3.164316 -3.4580239 -1.1186248 -4.9162993 -13.430645 0 1738800 -13.43065 -13.43065 0.087541916 0.34522239 0.019029526 -0.10162617 -13.43065 0 1738900 -13.430651 -13.430651 0.099005981 -0.023242558 0.38622466 -0.065964157 -13.430651 0 1739000 -13.430652 -13.430652 0.06030228 -0.25722352 0.14970871 0.28842165 -13.430652 0 1739100 -13.430653 -13.430653 0.03072786 0.0034243542 -0.0041614081 0.092920633 -13.430653 0 1739200 -13.430653 -13.430653 0.0073624246 0.019687191 0.020544396 -0.018144313 -13.430653 0 1739300 -13.430653 -13.430653 -0.008385625 -0.023842636 -0.008511723 0.0071974839 -13.430653 0 1739400 -13.430653 -13.430653 -0.0027589612 -0.0023274818 -0.0032980163 -0.0026513855 -13.430653 0 1739500 -13.430653 -13.430653 4.6201842e-05 -0.00036491812 7.7257323e-05 0.00042626632 -13.430653 0 1739600 -13.430653 -13.430653 0.00012977857 5.1575468e-05 0.00020723765 0.00013052258 -13.430653 0 1739690 -13.430653 -13.430653 6.5704733e-10 4.5698909e-07 -2.6950764e-07 -1.8551031e-07 -13.430653 0 Loop time of 6.78345 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4300942697 -13.430653016 -13.430653016 Force two-norm initial, final = 0.101814 2.7834e-09 Force max component initial, final = 0.0998677 1.48608e-09 Final line search alpha, max atom move = 0.5 7.43042e-10 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5517 | 6.5517 | 6.5517 | 0.0 | 96.58 Neigh | 0.028911 | 0.028911 | 0.028911 | 0.0 | 0.43 Comm | 0.052059 | 0.052059 | 0.052059 | 0.0 | 0.77 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.02 Other | | 0.1494 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 1739690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739690 -13.437473 -13.437473 -11.150911 1.5667954 -0.0025622746 -35.016965 -13.437473 0 1739700 -13.438015 -13.438015 -7.8902159 -4.3409593 -3.0292422 -16.300446 -13.438015 0 1739800 -13.438217 -13.438217 -0.0097583165 -0.14543744 0.24605667 -0.12989417 -13.438217 0 1739900 -13.438218 -13.438218 0.12168609 0.17405228 0.17347722 0.017528771 -13.438218 0 1740000 -13.438218 -13.438218 0.030282169 0.026619417 0.013738315 0.050488774 -13.438218 0 1740100 -13.438218 -13.438218 -0.02264893 -0.00021023719 -0.011180045 -0.056556509 -13.438218 0 1740200 -13.438218 -13.438218 -0.008006075 0.0025011113 -0.0020371033 -0.024482233 -13.438218 0 1740300 -13.438218 -13.438218 -0.0036283523 0.0028881632 0.00059564844 -0.014368869 -13.438218 0 1740400 -13.438218 -13.438218 0.0016788942 0.0035091468 -5.6698619e-05 0.0015842344 -13.438218 0 1740500 -13.438218 -13.438218 -0.0035414345 -0.0069300609 -0.00019968842 -0.0034945542 -13.438218 0 1740600 -13.438218 -13.438218 -0.0025969348 -0.0032247249 -0.00096917953 -0.0035969 -13.438218 0 1740700 -13.438218 -13.438218 -0.00027173178 -3.0577832e-05 -0.00051052333 -0.00027409418 -13.438218 0 1740800 -13.438218 -13.438218 -7.9793013e-06 -5.4558923e-06 2.5718252e-05 -4.4200263e-05 -13.438218 0 1740900 -13.438218 -13.438218 1.1076335e-07 9.8898831e-08 1.4219499e-07 9.1196222e-08 -13.438218 0 1741000 -13.438218 -13.438218 1.0879182e-10 -1.424221e-10 -3.0189613e-10 7.7069368e-10 -13.438218 0 1741051 -13.438218 -13.438218 5.8893596e-11 3.4339089e-11 2.219945e-11 1.2014225e-10 -13.438218 0 Loop time of 8.89295 on 1 procs for 1361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4374728626 -13.4382182479 -13.4382182479 Force two-norm initial, final = 0.116068 5.35345e-13 Force max component initial, final = 0.113878 3.90716e-13 Final line search alpha, max atom move = 1 3.90716e-13 Iterations, force evaluations = 1361 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5959 | 8.5959 | 8.5959 | 0.0 | 96.66 Neigh | 0.031312 | 0.031312 | 0.031312 | 0.0 | 0.35 Comm | 0.067694 | 0.067694 | 0.067694 | 0.0 | 0.76 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 0.02 Other | | 0.1963 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 1741051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741051 -13.445995 -13.445995 -12.718467 0.94934329 -0.070480805 -39.034264 -13.445995 0 1741100 -13.446888 -13.446888 -0.23752157 -0.60215187 -0.1300006 0.019587777 -13.446888 0 1741200 -13.44694 -13.44694 0.17950642 0.093248091 0.030918817 0.41435234 -13.44694 0 1741300 -13.44694 -13.44694 0.17015491 0.39352682 0.00011868403 0.11681921 -13.44694 0 1741400 -13.446941 -13.446941 -0.00017331422 -0.004009561 0.0056038431 -0.0021142248 -13.446941 0 1741500 -13.446941 -13.446941 -0.00031475844 -0.00023951728 -0.00041855555 -0.00028620249 -13.446941 0 1741600 -13.446941 -13.446941 1.8434247e-05 2.1601969e-05 1.3237519e-05 2.0463253e-05 -13.446941 0 1741700 -13.446941 -13.446941 -1.0107071e-06 -1.1424276e-06 -5.8812255e-07 -1.3015711e-06 -13.446941 0 1741754 -13.446941 -13.446941 -1.1590554e-09 5.9334012e-09 -7.2186705e-09 -2.1918969e-09 -13.446941 0 Loop time of 4.60484 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4459945625 -13.4469405898 -13.4469405898 Force two-norm initial, final = 0.129281 5.87271e-11 Force max component initial, final = 0.126879 2.34523e-11 Final line search alpha, max atom move = 1 2.34523e-11 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4184 | 4.4184 | 4.4184 | 0.0 | 95.95 Neigh | 0.047362 | 0.047362 | 0.047362 | 0.0 | 1.03 Comm | 0.03713 | 0.03713 | 0.03713 | 0.0 | 0.81 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.02 Other | | 0.101 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1741754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741754 -13.455587 -13.455587 -14.091174 -0.044204808 0.30199814 -42.531315 -13.455587 0 1741800 -13.456667 -13.456667 2.9382617 0.52325765 6.4671819 1.8243455 -13.456667 0 1741900 -13.456722 -13.456722 -0.003779112 -0.26125895 0.15326729 0.096654319 -13.456722 0 1742000 -13.456723 -13.456723 0.018497398 -0.0014373026 0.020679176 0.036250319 -13.456723 0 1742100 -13.456723 -13.456723 0.00296216 -0.021123446 0.046714018 -0.016704092 -13.456723 0 1742200 -13.456723 -13.456723 0.0074839748 0.0088939911 0.0079492703 0.0056086628 -13.456723 0 1742300 -13.456723 -13.456723 -0.0065284355 8.7006571e-05 -0.010055939 -0.009616374 -13.456723 0 1742400 -13.456723 -13.456723 0.00071411254 0.0019012019 -0.0025926334 0.0028337691 -13.456723 0 1742500 -13.456723 -13.456723 0.00021804977 -0.00023267072 0.00059534368 0.00029147637 -13.456723 0 1742600 -13.456723 -13.456723 0.00033770788 0.00034565787 0.00044235119 0.00022511458 -13.456723 0 1742622 -13.456723 -13.456723 5.708237e-05 -0.00016249282 9.5473667e-05 0.00023826626 -13.456723 0 Loop time of 5.63707 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4555869658 -13.4567227978 -13.4567227978 Force two-norm initial, final = 0.140781 1.00542e-06 Force max component initial, final = 0.138169 7.74074e-07 Final line search alpha, max atom move = 1 7.74074e-07 Iterations, force evaluations = 868 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4129 | 5.4129 | 5.4129 | 0.0 | 96.02 Neigh | 0.054896 | 0.054896 | 0.054896 | 0.0 | 0.97 Comm | 0.045174 | 0.045174 | 0.045174 | 0.0 | 0.80 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.02 Other | | 0.1229 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 1742622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742622 -13.46601 -13.46601 -14.783388 -1.1245757 0.71752853 -43.943116 -13.46601 0 1742700 -13.467247 -13.467247 1.4710042 1.8652987 0.80804589 1.7396682 -13.467247 0 1742800 -13.467265 -13.467265 0.12158162 0.33891403 -0.1168368 0.14266764 -13.467265 0 1742900 -13.467265 -13.467265 0.056399294 0.10961565 0.072243416 -0.012661182 -13.467265 0 1743000 -13.467265 -13.467265 0.024771187 0.016964564 0.098619749 -0.041270752 -13.467265 0 1743100 -13.467265 -13.467265 0.0097756908 0.07153275 0.0085650781 -0.050770756 -13.467265 0 1743200 -13.467265 -13.467265 -0.00050979412 -0.00078464125 0.02859082 -0.029335561 -13.467265 0 1743300 -13.467265 -13.467265 -0.0026394487 0.0093623791 0.0013329002 -0.018613625 -13.467265 0 1743400 -13.467265 -13.467265 -2.9664021e-05 0.00076816601 0.0001967529 -0.001053911 -13.467265 0 1743446 -13.467265 -13.467265 -6.2231974e-05 -2.2230502e-05 -0.00013568883 -2.8776587e-05 -13.467265 0 Loop time of 5.27946 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 = -13.4660095269 -13.4672650836 -13.4672650836 Force two-norm initial, final = 0.145559 5.37842e-07 Force max component initial, final = 0.14267 4.40297e-07 Final line search alpha, max atom move = 1 4.40297e-07 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.089 | 5.089 | 5.089 | 0.0 | 96.39 Neigh | 0.034197 | 0.034197 | 0.034197 | 0.0 | 0.65 Comm | 0.040437 | 0.040437 | 0.040437 | 0.0 | 0.77 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.02 Other | | 0.1147 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1743446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743446 -13.47674 -13.47674 -14.995173 -2.8114442 1.4196197 -43.593696 -13.47674 0 1743500 -13.477948 -13.477948 0.26142955 0.75139218 -0.44852841 0.48142487 -13.477948 0 1743600 -13.477997 -13.477997 0.079093926 0.054173459 0.053863888 0.12924443 -13.477997 0 1743700 -13.477998 -13.477998 0.073115391 0.065547779 0.22970037 -0.075901972 -13.477998 0 1743800 -13.477999 -13.477999 -0.045652959 -0.076040069 -0.019502821 -0.041415986 -13.477999 0 1743900 -13.477999 -13.477999 -0.0014090654 -0.0028503973 -0.0014521121 7.5313102e-05 -13.477999 0 1743958 -13.477999 -13.477999 -0.00043282548 -0.00029119984 -0.00068781618 -0.00031946042 -13.477999 0 Loop time of 3.35696 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4767402581 -13.4779986283 -13.4779986283 Force two-norm initial, final = 0.144691 2.65847e-06 Force max component initial, final = 0.14145 2.23052e-06 Final line search alpha, max atom move = 1 2.23052e-06 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2015 | 3.2015 | 3.2015 | 0.0 | 95.37 Neigh | 0.055028 | 0.055028 | 0.055028 | 0.0 | 1.64 Comm | 0.027834 | 0.027834 | 0.027834 | 0.0 | 0.83 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.02 Other | | 0.07199 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 57 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 : 1743958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743958 -13.486922 -13.486922 -13.860942 -4.8081309 2.8587889 -39.633485 -13.486922 0 1744000 -13.487913 -13.487913 0.29802536 0.12640191 -0.1405025 0.90817668 -13.487913 0 1744100 -13.487973 -13.487973 -0.022710889 -0.01987608 -0.1654063 0.11714971 -13.487973 0 1744200 -13.487973 -13.487973 -0.033419514 -0.0015213597 -0.018758854 -0.079978327 -13.487973 0 1744300 -13.487973 -13.487973 -0.062213648 -0.057416758 -0.085488893 -0.043735293 -13.487973 0 1744400 -13.487974 -13.487974 -0.0058855667 -0.00088113811 -0.041016028 0.024240466 -13.487974 0 1744500 -13.487974 -13.487974 0.0011921292 -0.012079383 0.0015648303 0.01409094 -13.487974 0 1744600 -13.487974 -13.487974 -8.5544195e-05 0.00029498714 -0.001214114 0.00066249424 -13.487974 0 1744672 -13.487974 -13.487974 -4.4928122e-05 -2.2683322e-05 1.4532403e-05 -0.00012663345 -13.487974 0 Loop time of 4.64165 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4869222376 -13.4879736295 -13.4879736295 Force two-norm initial, final = 0.132496 9.45982e-07 Force max component initial, final = 0.128524 4.10693e-07 Final line search alpha, max atom move = 0.5 2.05346e-07 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4762 | 4.4762 | 4.4762 | 0.0 | 96.44 Neigh | 0.028249 | 0.028249 | 0.028249 | 0.0 | 0.61 Comm | 0.035472 | 0.035472 | 0.035472 | 0.0 | 0.76 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.02 Other | | 0.1008 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48309 ave 48309 max 48309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48309 Ave neighs/atom = 416.457 Neighbor list builds = 32 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 : 1744672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744672 -13.495273 -13.495273 -11.352245 -7.0165421 4.5855497 -31.625742 -13.495273 0 1744700 -13.49588 -13.49588 2.1909759 4.7054433 -1.4626722 3.3301566 -13.49588 0 1744800 -13.495939 -13.495939 0.28436235 -0.074257701 1.3889746 -0.46162988 -13.495939 0 1744900 -13.495941 -13.495941 0.065445724 0.025023159 0.17598645 -0.0046724337 -13.495941 0 1745000 -13.495941 -13.495941 0.017341275 -0.012041409 0.022808752 0.041256482 -13.495941 0 1745100 -13.495941 -13.495941 -0.0039460816 0.028633865 0.0038194772 -0.044291587 -13.495941 0 1745200 -13.495941 -13.495941 -0.016223383 0.00047885584 -0.0043286967 -0.044820308 -13.495941 0 1745300 -13.495941 -13.495941 -0.0064305364 -0.0063763653 -0.0031044421 -0.0098108018 -13.495941 0 1745400 -13.495941 -13.495941 -0.00014228299 0.0054751871 -0.0005379027 -0.0053641333 -13.495941 0 1745500 -13.495941 -13.495941 0.0025663145 0.0020608356 0.0011390315 0.0044990765 -13.495941 0 1745600 -13.495941 -13.495941 -0.00077478417 -0.0014389853 -0.0007258432 -0.00015952401 -13.495941 0 1745699 -13.495941 -13.495941 -0.00024919693 -0.00019739197 -0.00036903707 -0.00018116173 -13.495941 0 Loop time of 6.6442 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4952732799 -13.4959408986 -13.4959408986 Force two-norm initial, final = 0.108195 1.56138e-06 Force max component initial, final = 0.102504 1.1955e-06 Final line search alpha, max atom move = 1 1.1955e-06 Iterations, force evaluations = 1027 2051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4143 | 6.4143 | 6.4143 | 0.0 | 96.54 Neigh | 0.031506 | 0.031506 | 0.031506 | 0.0 | 0.47 Comm | 0.050894 | 0.050894 | 0.050894 | 0.0 | 0.77 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.02 Other | | 0.1461 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 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 : 1745699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745699 -13.50049 -13.50049 -6.9284354 -8.6719795 6.9487699 -19.062096 -13.50049 0 1745700 -13.500503 -13.500503 3.5628842 1.9609776 7.4251663 1.3025087 -13.500503 0 1745800 -13.50073 -13.50073 0.20193101 -0.43311421 0.95697536 0.081931874 -13.50073 0 1745900 -13.500731 -13.500731 -0.072759714 -0.073742865 -0.11394328 -0.030592997 -13.500731 0 1746000 -13.500731 -13.500731 -0.025989607 -0.0081938099 -0.082568592 0.012793581 -13.500731 0 1746100 -13.500731 -13.500731 0.014035084 -0.0032581445 0.031255299 0.014108097 -13.500731 0 1746200 -13.500731 -13.500731 0.017996854 0.041818421 0.0014807364 0.010691404 -13.500731 0 1746300 -13.500731 -13.500731 0.000742749 -0.0037845709 0.0038861407 0.0021266772 -13.500731 0 1746400 -13.500731 -13.500731 0.0037691159 -0.004033444 -0.0056374284 0.02097822 -13.500731 0 1746500 -13.500731 -13.500731 0.0013839604 -0.002665454 0.0056135864 0.0012037488 -13.500731 0 1746600 -13.500731 -13.500731 -0.00011829499 -0.00024229594 -0.00017661298 6.4023934e-05 -13.500731 0 1746628 -13.500731 -13.500731 -1.7593731e-05 -3.2502759e-05 2.1427187e-05 -4.1705621e-05 -13.500731 0 Loop time of 6.10012 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5004901326 -13.5007314167 -13.5007314167 Force two-norm initial, final = 0.0726926 1.97816e-07 Force max component initial, final = 0.0617585 1.35129e-07 Final line search alpha, max atom move = 1 1.35129e-07 Iterations, force evaluations = 929 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8908 | 5.8908 | 5.8908 | 0.0 | 96.57 Neigh | 0.02661 | 0.02661 | 0.02661 | 0.0 | 0.44 Comm | 0.046678 | 0.046678 | 0.046678 | 0.0 | 0.77 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.02 Other | | 0.1348 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746628 -13.501851 -13.501851 -1.8878289 -10.099188 9.0716911 -4.6359893 -13.501851 0 1746700 -13.501871 -13.501871 0.032639916 0.019099112 0.035169952 0.043650685 -13.501871 0 1746800 -13.501871 -13.501871 -0.041773615 -0.038819395 -0.052094683 -0.034406767 -13.501871 0 1746900 -13.501871 -13.501871 -0.00078483473 -0.0010768512 -0.00072937945 -0.00054827351 -13.501871 0 1747000 -13.501871 -13.501871 -3.9444104e-07 1.1397781e-05 1.2005453e-05 -2.4586557e-05 -13.501871 0 1747100 -13.501871 -13.501871 -2.9239376e-06 -4.8907758e-06 -4.6563083e-06 7.7527114e-07 -13.501871 0 1747200 -13.501871 -13.501871 5.3886503e-08 5.2252413e-08 5.396568e-08 5.5441417e-08 -13.501871 0 1747300 -13.501871 -13.501871 -3.4584971e-08 -1.2553111e-08 -8.2135706e-09 -8.2988231e-08 -13.501871 0 1747400 -13.501871 -13.501871 1.0779613e-09 1.1405098e-09 9.8196418e-10 1.1114098e-09 -13.501871 0 1747491 -13.501871 -13.501871 -2.3099702e-11 -2.8795241e-11 -2.4400289e-11 -1.6103575e-11 -13.501871 0 Loop time of 5.62459 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5018514534 -13.5018714072 -13.5018714072 Force two-norm initial, final = 0.0465718 2.9846e-13 Force max component initial, final = 0.0327125 9.32859e-14 Final line search alpha, max atom move = 1 9.32859e-14 Iterations, force evaluations = 863 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4523 | 5.4523 | 5.4523 | 0.0 | 96.94 Neigh | 0.0056677 | 0.0056677 | 0.0056677 | 0.0 | 0.10 Comm | 0.041809 | 0.041809 | 0.041809 | 0.0 | 0.74 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.02 Other | | 0.1237 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 1747491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747491 -13.49979 -13.49979 2.9795573 -9.7260232 10.163026 8.5016692 -13.49979 0 1747500 -13.49983 -13.49983 0.80446523 1.094714 0.58690957 0.73177208 -13.49983 0 1747600 -13.499842 -13.499842 -0.26919234 -0.25333328 -0.39137821 -0.16286552 -13.499842 0 1747700 -13.499843 -13.499843 -0.021674009 -0.13050164 0.084443329 -0.018963716 -13.499843 0 1747800 -13.499843 -13.499843 -0.018269424 -0.025127199 0.0058687658 -0.035549839 -13.499843 0 1747900 -13.499843 -13.499843 -0.0036966911 -0.0046454016 -0.0056915988 -0.00075307279 -13.499843 0 1748000 -13.499843 -13.499843 0.00076352063 -0.001407287 -0.0020169411 0.0057147901 -13.499843 0 1748100 -13.499843 -13.499843 0.0023202278 0.0020253254 0.0023888961 0.0025464621 -13.499843 0 1748200 -13.499843 -13.499843 0.0023044851 -0.005220289 0.010568529 0.0015652149 -13.499843 0 1748300 -13.499843 -13.499843 -0.00094314134 4.1043609e-05 0.00010219547 -0.0029726631 -13.499843 0 1748400 -13.499843 -13.499843 3.7720172e-05 7.5599152e-05 8.6004782e-05 -4.8443417e-05 -13.499843 0 1748500 -13.499843 -13.499843 4.1042282e-06 3.7851479e-06 4.3896294e-06 4.1379071e-06 -13.499843 0 1748546 -13.499843 -13.499843 -3.7532544e-08 1.01519e-07 1.0291085e-07 -3.1702748e-07 -13.499843 0 Loop time of 6.8888 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4997900334 -13.4998433088 -13.4998433088 Force two-norm initial, final = 0.0535892 2.04463e-09 Force max component initial, final = 0.0329173 1.02679e-09 Final line search alpha, max atom move = 0.5 5.13397e-10 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6796 | 6.6796 | 6.6796 | 0.0 | 96.96 Neigh | 0.0055838 | 0.0055838 | 0.0055838 | 0.0 | 0.08 Comm | 0.050818 | 0.050818 | 0.050818 | 0.0 | 0.74 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.02 Other | | 0.1513 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48331 ave 48331 max 48331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48331 Ave neighs/atom = 416.647 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 : 1748546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748546 -13.503411 -13.503411 -5.4883761 -1.0515014 -0.5330154 -14.880611 -13.503411 0 1748600 -13.503553 -13.503553 -0.10384939 -0.3088254 -0.041370869 0.038648111 -13.503553 0 1748700 -13.503557 -13.503557 -0.026524654 -0.044592639 -0.0072837037 -0.027697619 -13.503557 0 1748800 -13.503557 -13.503557 -0.0045934555 -0.002172029 -0.025554124 0.013945787 -13.503557 0 1748900 -13.503557 -13.503557 0.00025409311 1.9783883e-05 0.00027106511 0.00047143033 -13.503557 0 1749000 -13.503557 -13.503557 -0.00274867 -0.0057818602 2.1645615e-05 -0.0024857955 -13.503557 0 1749100 -13.503557 -13.503557 -0.0010456326 0.0023293788 -0.0024881897 -0.0029780869 -13.503557 0 1749200 -13.503557 -13.503557 -0.00090501202 -0.0007505275 -0.0018619425 -0.00010256604 -13.503557 0 1749300 -13.503557 -13.503557 4.6995138e-06 6.9245069e-05 1.6501536e-05 -7.1648063e-05 -13.503557 0 1749400 -13.503557 -13.503557 4.6992865e-07 -6.6125069e-07 -1.4013326e-06 3.4723692e-06 -13.503557 0 1749500 -13.503557 -13.503557 -3.6712799e-07 1.2813386e-07 -2.0808023e-07 -1.0214376e-06 -13.503557 0 1749600 -13.503557 -13.503557 4.0989312e-09 3.0072662e-10 9.2561614e-09 2.7399057e-09 -13.503557 0 1749661 -13.503557 -13.503557 -1.7919909e-10 3.2507052e-10 -3.6408534e-10 -4.9858244e-10 -13.503557 0 Loop time of 7.22492 on 1 procs for 1115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.503411346 -13.5035568157 -13.5035568157 Force two-norm initial, final = 0.0494448 2.98249e-12 Force max component initial, final = 0.0482015 1.6151e-12 Final line search alpha, max atom move = 0.5 8.07551e-13 Iterations, force evaluations = 1115 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9933 | 6.9933 | 6.9933 | 0.0 | 96.79 Neigh | 0.01766 | 0.01766 | 0.01766 | 0.0 | 0.24 Comm | 0.05418 | 0.05418 | 0.05418 | 0.0 | 0.75 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.02 Other | | 0.1583 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 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 : 1749661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749661 -13.499875 -13.499875 5.9274811 -9.3986685 11.293081 15.888031 -13.499875 0 1749700 -13.500015 -13.500015 -1.8767337 -3.4475483 -1.3510828 -0.83157 -13.500015 0 1749800 -13.500022 -13.500022 0.083398959 0.11894617 0.042699463 0.088551241 -13.500022 0 1749900 -13.500023 -13.500023 0.020285329 0.01743994 0.035372543 0.0080435029 -13.500023 0 1750000 -13.500023 -13.500023 0.017210001 0.034538639 0.0077820875 0.0093092762 -13.500023 0 1750100 -13.500023 -13.500023 -0.0049621812 0.0041576851 -0.0096856988 -0.0093585299 -13.500023 0 1750200 -13.500023 -13.500023 0.00097985314 0.0010223591 0.0010088638 0.00090833647 -13.500023 0 1750300 -13.500023 -13.500023 4.0203737e-05 0.00035291897 0.00032267552 -0.00055498328 -13.500023 0 1750370 -13.500023 -13.500023 3.5707451e-08 3.9840606e-05 -3.7018024e-05 -2.7154604e-06 -13.500023 0 Loop time of 4.65966 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.499874688 -13.5000226654 -13.5000226654 Force two-norm initial, final = 0.0708953 3.60365e-07 Force max component initial, final = 0.0514554 1.29082e-07 Final line search alpha, max atom move = 0.5 6.45412e-08 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5109 | 4.5109 | 4.5109 | 0.0 | 96.81 Neigh | 0.010032 | 0.010032 | 0.010032 | 0.0 | 0.22 Comm | 0.034696 | 0.034696 | 0.034696 | 0.0 | 0.74 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.02 Other | | 0.1032 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750370 -13.495096 -13.495096 7.6138306 -8.342616 10.489038 20.695069 -13.495096 0 1750400 -13.495322 -13.495322 -0.16128844 -0.38808212 -0.3445268 0.24874362 -13.495322 0 1750500 -13.495342 -13.495342 0.051585011 0.22159853 0.093435947 -0.16027944 -13.495342 0 1750600 -13.495343 -13.495343 -0.028286202 -0.1573228 0.007294767 0.065169426 -13.495343 0 1750700 -13.495345 -13.495345 0.003097505 0.08216122 0.076043982 -0.14891269 -13.495345 0 1750800 -13.495345 -13.495345 -0.0015181323 0.053875576 0.04800346 -0.10643343 -13.495345 0 1750900 -13.495345 -13.495345 0.039991771 0.048095439 0.038488611 0.033391264 -13.495345 0 1751000 -13.495345 -13.495345 0.0052513966 -0.0029033659 -0.0017702796 0.020427835 -13.495345 0 1751100 -13.495345 -13.495345 -0.00044855176 0.00034845267 -0.00095205993 -0.00074204801 -13.495345 0 1751200 -13.495345 -13.495345 0.00038840061 0.0061817252 -0.0039604597 -0.0010560636 -13.495345 0 1751300 -13.495345 -13.495345 0.00058485517 0.00088761007 0.00047662804 0.0003903274 -13.495345 0 1751400 -13.495345 -13.495345 0.00014674426 0.00041521208 6.9425232e-05 -4.4404524e-05 -13.495345 0 1751427 -13.495345 -13.495345 8.071576e-08 -1.5330365e-07 6.7795401e-06 -6.3840892e-06 -13.495345 0 Loop time of 6.82943 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4950958034 -13.4953454504 -13.4953454504 Force two-norm initial, final = 0.0811255 4.47251e-07 Force max component initial, final = 0.0670353 9.23022e-08 Final line search alpha, max atom move = 0.5 4.61511e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6059 | 6.6059 | 6.6059 | 0.0 | 96.73 Neigh | 0.021083 | 0.021083 | 0.021083 | 0.0 | 0.31 Comm | 0.051443 | 0.051443 | 0.051443 | 0.0 | 0.75 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.02 Other | | 0.1496 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48331 ave 48331 max 48331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48331 Ave neighs/atom = 416.647 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751427 -13.490217 -13.490217 8.0004697 -6.8367883 9.2880807 21.550117 -13.490217 0 1751500 -13.490475 -13.490475 -0.027861906 -0.011650703 -0.18161089 0.10967588 -13.490475 0 1751600 -13.490482 -13.490482 -0.039187909 0.043531664 -0.28295928 0.12186388 -13.490482 0 1751700 -13.490482 -13.490482 0.0030294594 0.0054991149 0.0031466125 0.00044265067 -13.490482 0 1751800 -13.490482 -13.490482 0.00013107785 0.0017423177 -0.00057881832 -0.00077026588 -13.490482 0 1751879 -13.490482 -13.490482 2.3908007e-06 8.0632214e-06 -5.1502342e-06 4.2594148e-06 -13.490482 0 Loop time of 2.87967 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4902166148 -13.4904823586 -13.4904823586 Force two-norm initial, final = 0.0805711 9.69839e-08 Force max component initial, final = 0.0698213 2.61345e-08 Final line search alpha, max atom move = 0.5 1.30673e-08 Iterations, force evaluations = 452 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7756 | 2.7756 | 2.7756 | 0.0 | 96.39 Neigh | 0.019129 | 0.019129 | 0.019129 | 0.0 | 0.66 Comm | 0.022119 | 0.022119 | 0.022119 | 0.0 | 0.77 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.02 Other | | 0.06224 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48305 ave 48305 max 48305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48305 Ave neighs/atom = 416.422 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 : 1751879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751879 -13.485858 -13.485858 7.2199783 -5.4689772 7.5375222 19.59139 -13.485858 0 1751900 -13.48605 -13.48605 -3.4623749 -0.54513908 -3.7506023 -6.0913833 -13.48605 0 1752000 -13.48607 -13.48607 -0.28706846 -0.013584659 0.18279541 -1.0304161 -13.48607 0 1752100 -13.486073 -13.486073 0.20049364 0.052328655 0.29241064 0.25674163 -13.486073 0 1752200 -13.486074 -13.486074 -0.092921027 -0.1339103 -0.34060779 0.19575502 -13.486074 0 1752300 -13.486076 -13.486076 0.02369764 0.021858136 -0.028053522 0.077288307 -13.486076 0 1752400 -13.486076 -13.486076 0.014998395 0.0074636839 0.016924032 0.020607471 -13.486076 0 1752500 -13.486076 -13.486076 0.0089458465 0.011298193 0.011841697 0.0036976498 -13.486076 0 1752600 -13.486076 -13.486076 -0.0012162669 0.0019333922 -0.0043166957 -0.0012654971 -13.486076 0 1752700 -13.486076 -13.486076 -2.7704702e-05 0.0023069864 -0.0016637783 -0.00072632215 -13.486076 0 1752800 -13.486076 -13.486076 2.6445183e-05 0.00011579839 -9.673656e-06 -2.6789183e-05 -13.486076 0 1752839 -13.486076 -13.486076 1.6763412e-05 8.6649943e-05 -5.4055933e-05 1.7696226e-05 -13.486076 0 Loop time of 6.10451 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4858583893 -13.4860763611 -13.4860763611 Force two-norm initial, final = 0.0715683 3.36775e-07 Force max component initial, final = 0.0634905 2.80901e-07 Final line search alpha, max atom move = 1 2.80901e-07 Iterations, force evaluations = 960 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9056 | 5.9056 | 5.9056 | 0.0 | 96.74 Neigh | 0.019475 | 0.019475 | 0.019475 | 0.0 | 0.32 Comm | 0.045608 | 0.045608 | 0.045608 | 0.0 | 0.75 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.02 Other | | 0.1327 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 1752839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752839 -13.482362 -13.482362 5.9215746 -3.8839474 5.710422 15.938249 -13.482362 0 1752900 -13.482503 -13.482503 0.018812618 -0.089271784 0.11508258 0.030627061 -13.482503 0 1753000 -13.482506 -13.482506 0.0073013237 -0.0024260658 0.0035157813 0.020814255 -13.482506 0 1753100 -13.482506 -13.482506 0.0025413469 0.0010859032 0.0018689284 0.0046692092 -13.482506 0 1753200 -13.482506 -13.482506 2.3830014e-05 -0.00031012536 0.00040376279 -2.2147389e-05 -13.482506 0 1753300 -13.482506 -13.482506 6.2229023e-05 -0.00067891483 0.00049374153 0.00037186037 -13.482506 0 1753400 -13.482506 -13.482506 0.00017278797 0.00020861257 0.0001719605 0.00013779082 -13.482506 0 1753500 -13.482506 -13.482506 4.328772e-06 8.6207559e-06 -4.9009109e-05 5.3374669e-05 -13.482506 0 1753577 -13.482506 -13.482506 -2.8507494e-06 -6.7672377e-06 6.7518335e-07 -2.4601937e-06 -13.482506 0 Loop time of 4.89733 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4823615058 -13.4825059525 -13.4825059525 Force two-norm initial, final = 0.0573364 3.13617e-08 Force max component initial, final = 0.0516632 2.19414e-08 Final line search alpha, max atom move = 0.5 1.09707e-08 Iterations, force evaluations = 738 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7271 | 4.7271 | 4.7271 | 0.0 | 96.52 Neigh | 0.024251 | 0.024251 | 0.024251 | 0.0 | 0.50 Comm | 0.037318 | 0.037318 | 0.037318 | 0.0 | 0.76 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.02 Other | | 0.1077 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 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 : 1753577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753577 -13.479912 -13.479912 4.1944366 -2.5272457 3.8482613 11.262294 -13.479912 0 1753600 -13.479976 -13.479976 -0.95712642 -0.2923669 -1.568195 -1.0108174 -13.479976 0 1753700 -13.479984 -13.479984 -0.0059228331 -0.14206127 -0.03824091 0.16253368 -13.479984 0 1753800 -13.479984 -13.479984 -0.00069534721 -0.0013651679 -0.017998444 0.01727757 -13.479984 0 1753900 -13.479984 -13.479984 0.0027587353 0.015222791 -0.011108046 0.004161461 -13.479984 0 1754000 -13.479984 -13.479984 -0.00044530647 5.9065731e-05 -0.00073134681 -0.00066363834 -13.479984 0 1754100 -13.479984 -13.479984 0.00023488446 0.00018406882 0.00030186782 0.00021871673 -13.479984 0 1754171 -13.479984 -13.479984 1.3025229e-06 5.3742403e-06 -1.7400479e-06 2.733762e-07 -13.479984 0 Loop time of 3.91684 on 1 procs for 594 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4799120818 -13.479984343 -13.479984343 Force two-norm initial, final = 0.0401742 2.59763e-08 Force max component initial, final = 0.0365133 1.74268e-08 Final line search alpha, max atom move = 1 1.74268e-08 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7951 | 3.7951 | 3.7951 | 0.0 | 96.89 Neigh | 0.0055339 | 0.0055339 | 0.0055339 | 0.0 | 0.14 Comm | 0.029071 | 0.029071 | 0.029071 | 0.0 | 0.74 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.02 Other | | 0.08637 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 1754171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754171 -13.478587 -13.478587 2.1733784 -1.6035019 2.0296139 6.0940233 -13.478587 0 1754200 -13.478607 -13.478607 0.024555274 0.093298136 -0.012150226 -0.0074820875 -13.478607 0 1754300 -13.478608 -13.478608 -0.011857001 0.015377137 -0.022620333 -0.028327807 -13.478608 0 1754400 -13.478608 -13.478608 0.013031892 -0.043697383 0.042044484 0.040748574 -13.478608 0 1754500 -13.478608 -13.478608 0.0018240419 -0.0061909098 0.0040473104 0.0076157251 -13.478608 0 1754600 -13.478608 -13.478608 -0.00059642051 -0.0010100118 -0.0021735404 0.0013942906 -13.478608 0 1754700 -13.478608 -13.478608 -7.3007954e-05 -1.5467634e-07 0.00011392662 -0.0003327958 -13.478608 0 1754728 -13.478608 -13.478608 4.0259098e-07 6.9130658e-07 1.1134802e-06 -5.9701383e-07 -13.478608 0 Loop time of 3.57221 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 = -13.4785865603 -13.4786081018 -13.4786081018 Force two-norm initial, final = 0.0218591 1.12704e-08 Force max component initial, final = 0.01976 3.61071e-09 Final line search alpha, max atom move = 1 3.61071e-09 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4612 | 3.4612 | 3.4612 | 0.0 | 96.89 Neigh | 0.0048647 | 0.0048647 | 0.0048647 | 0.0 | 0.14 Comm | 0.026756 | 0.026756 | 0.026756 | 0.0 | 0.75 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.02 Other | | 0.07868 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 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 : 1754728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754728 -13.478422 -13.478422 0.25000864 -0.33011211 0.25762203 0.82251601 -13.478422 0 1754800 -13.478422 -13.478422 -0.0052876028 -0.005984192 -0.0079135017 -0.0019651148 -13.478422 0 1754900 -13.478422 -13.478422 0.00049599983 0.00052611004 0.0003551461 0.00060674336 -13.478422 0 1755000 -13.478422 -13.478422 3.0877543e-05 -0.00027542082 -0.00086616623 0.0012342197 -13.478422 0 1755088 -13.478422 -13.478422 -2.1774402e-07 9.4230508e-06 1.5025862e-05 -2.5102145e-05 -13.478422 0 Loop time of 2.27602 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4784215305 -13.4784219685 -13.4784219685 Force two-norm initial, final = 0.00305175 1.25166e-07 Force max component initial, final = 0.00266722 8.14e-08 Final line search alpha, max atom move = 0.5 4.07e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.209 | 2.209 | 2.209 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016743 | 0.016743 | 0.016743 | 0.0 | 0.74 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.02 Other | | 0.04986 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755088 -13.479419 -13.479419 -1.5328364 1.078247 -1.4005516 -4.2762045 -13.479419 0 1755100 -13.479428 -13.479428 0.00038517691 1.1323202 -0.41079969 -0.72036496 -13.479428 0 1755200 -13.479429 -13.479429 0.0009672984 -0.00017982061 0.00037577866 0.0027059372 -13.479429 0 1755300 -13.479429 -13.479429 -0.012260857 -0.011086212 -0.012235939 -0.01346042 -13.479429 0 1755400 -13.479429 -13.479429 7.3368508e-05 0.00014505453 0.00042827274 -0.00035322174 -13.479429 0 1755461 -13.479429 -13.479429 -3.9608555e-06 -1.5696108e-07 -1.0221176e-05 -1.5044297e-06 -13.479429 0 Loop time of 2.41068 on 1 procs for 373 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4794187252 -13.479429475 -13.479429475 Force two-norm initial, final = 0.0152735 5.49598e-07 Force max component initial, final = 0.0138668 1.06992e-07 Final line search alpha, max atom move = 0.5 5.34962e-08 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3369 | 2.3369 | 2.3369 | 0.0 | 96.94 Neigh | 0.0022769 | 0.0022769 | 0.0022769 | 0.0 | 0.09 Comm | 0.01784 | 0.01784 | 0.01784 | 0.0 | 0.74 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.02 Other | | 0.05316 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 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 : 1755461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755461 -13.481561 -13.481561 -3.4329757 2.1518267 -3.1492535 -9.3015002 -13.481561 0 1755500 -13.481609 -13.481609 0.090071308 0.36043714 0.41175514 -0.50197836 -13.481609 0 1755600 -13.481612 -13.481612 0.36570768 0.32426304 0.31699942 0.45586059 -13.481612 0 1755700 -13.481612 -13.481612 -0.014071586 -0.049008758 -0.034870731 0.04166473 -13.481612 0 1755800 -13.481612 -13.481612 -0.01279167 -0.0070325481 -0.0082606941 -0.023081767 -13.481612 0 1755900 -13.481612 -13.481612 -0.0077289795 -0.0049181856 -0.009693457 -0.008575296 -13.481612 0 1756000 -13.481612 -13.481612 -0.00087889898 0.00076789814 -0.006117764 0.002713169 -13.481612 0 1756100 -13.481612 -13.481612 0.0023201706 0.0020312048 0.0017804231 0.0031488841 -13.481612 0 1756200 -13.481612 -13.481612 -0.0006226051 -0.00093073475 -0.00054741667 -0.00038966389 -13.481612 0 1756300 -13.481612 -13.481612 0.00012612071 -8.52423e-05 0.00042094218 4.2662235e-05 -13.481612 0 1756400 -13.481612 -13.481612 3.7000591e-05 2.7796304e-05 -2.5479997e-05 0.00010868547 -13.481612 0 1756500 -13.481612 -13.481612 -7.3075059e-05 -1.906772e-05 -0.00012368242 -7.6475036e-05 -13.481612 0 1756518 -13.481612 -13.481612 -2.5760517e-07 -2.4355927e-07 -3.1738571e-07 -2.1187054e-07 -13.481612 0 Loop time of 6.79902 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.481560917 -13.4816118826 -13.4816118826 Force two-norm initial, final = 0.0331736 3.36644e-08 Force max component initial, final = 0.0301612 8.33663e-09 Final line search alpha, max atom move = 0.5 4.16832e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5857 | 6.5857 | 6.5857 | 0.0 | 96.86 Neigh | 0.011017 | 0.011017 | 0.011017 | 0.0 | 0.16 Comm | 0.050722 | 0.050722 | 0.050722 | 0.0 | 0.75 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.02 Other | | 0.1503 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 1756518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756518 -13.484773 -13.484773 -4.9766597 3.3111644 -4.6969489 -13.544194 -13.484773 0 1756600 -13.484885 -13.484885 0.12071155 0.26560326 0.17577486 -0.079243468 -13.484885 0 1756700 -13.484886 -13.484886 -0.0064220926 0.0011389135 0.00079607237 -0.021201264 -13.484886 0 1756800 -13.484886 -13.484886 -0.018579872 -0.015325839 -0.017126743 -0.023287033 -13.484886 0 1756900 -13.484886 -13.484886 -2.392643e-05 -0.00011214405 -0.00035057412 0.00039093888 -13.484886 0 1756953 -13.484886 -13.484886 -9.7274312e-06 7.3831918e-06 -0.00014155447 0.00010498898 -13.484886 0 Loop time of 2.75839 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4847731298 -13.4848857334 -13.4848857334 Force two-norm initial, final = 0.0485668 8.53804e-07 Force max component initial, final = 0.0439136 4.58889e-07 Final line search alpha, max atom move = 0.5 2.29445e-07 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6604 | 2.6604 | 2.6604 | 0.0 | 96.45 Neigh | 0.016434 | 0.016434 | 0.016434 | 0.0 | 0.60 Comm | 0.02127 | 0.02127 | 0.02127 | 0.0 | 0.77 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.02 Other | | 0.05972 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 17 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 : 1756953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756953 -13.488895 -13.488895 -6.3552189 4.4603615 -6.3333301 -17.192688 -13.488895 0 1757000 -13.489067 -13.489067 0.77368298 0.40332791 1.2781925 0.63952851 -13.489067 0 1757100 -13.489079 -13.489079 0.15903424 0.15649589 0.13805406 0.18255276 -13.489079 0 1757200 -13.489079 -13.489079 0.020431703 -0.03231952 0.05151748 0.042097149 -13.489079 0 1757300 -13.489079 -13.489079 -0.062066572 -0.11772486 -0.022893925 -0.045580935 -13.489079 0 1757400 -13.48908 -13.48908 0.0086895797 -0.03676939 0.05071415 0.012123979 -13.48908 0 1757500 -13.48908 -13.48908 0.0062665808 0.0078797962 0.005450923 0.0054690234 -13.48908 0 1757600 -13.48908 -13.48908 0.00062851016 0.0033406354 -0.0024917481 0.0010366433 -13.48908 0 1757700 -13.48908 -13.48908 -5.7051572e-05 -3.6600676e-06 -1.1504422e-05 -0.00015599023 -13.48908 0 1757800 -13.48908 -13.48908 -0.00011167008 -1.4216274e-05 -3.080272e-05 -0.00028999125 -13.48908 0 1757823 -13.48908 -13.48908 2.0228523e-05 9.4256296e-06 1.5586008e-05 3.5673931e-05 -13.48908 0 Loop time of 5.69181 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.488895156 -13.4890795247 -13.4890795247 Force two-norm initial, final = 0.0622178 1.30496e-07 Force max component initial, final = 0.0557334 1.15648e-07 Final line search alpha, max atom move = 1 1.15648e-07 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5041 | 5.5041 | 5.5041 | 0.0 | 96.70 Neigh | 0.020772 | 0.020772 | 0.020772 | 0.0 | 0.36 Comm | 0.04244 | 0.04244 | 0.04244 | 0.0 | 0.75 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.02 Other | | 0.1233 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 22 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 : 1757823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757823 -13.493648 -13.493648 -7.1056049 5.8241615 -7.8239684 -19.317008 -13.493648 0 1757900 -13.493885 -13.493885 -0.3296175 0.26153744 -0.65719555 -0.59319439 -13.493885 0 1758000 -13.493887 -13.493887 0.010475824 0.01219235 0.003767657 0.015467465 -13.493887 0 1758100 -13.493887 -13.493887 0.0061708644 0.0053158062 0.0087246824 0.0044721046 -13.493887 0 1758200 -13.493887 -13.493887 8.8886763e-05 -0.0047317226 0.0014669532 0.0035314297 -13.493887 0 1758300 -13.493887 -13.493887 1.0538413e-05 1.4345139e-05 5.1610973e-06 1.2109004e-05 -13.493887 0 1758370 -13.493887 -13.493887 -8.0360538e-08 -3.7911403e-07 1.1003377e-07 2.7998648e-08 -13.493887 0 Loop time of 3.5744 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4936483348 -13.4938873552 -13.4938873552 Force two-norm initial, final = 0.0713597 1.72066e-09 Force max component initial, final = 0.0626062 1.22825e-09 Final line search alpha, max atom move = 0.5 6.14126e-10 Iterations, force evaluations = 547 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4413 | 3.4413 | 3.4413 | 0.0 | 96.28 Neigh | 0.026122 | 0.026122 | 0.026122 | 0.0 | 0.73 Comm | 0.02791 | 0.02791 | 0.02791 | 0.0 | 0.78 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.02 Other | | 0.07834 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758370 -13.498513 -13.498513 -7.1296015 7.1936009 -9.18246 -19.399945 -13.498513 0 1758400 -13.498739 -13.498739 -0.54257188 -0.18158064 0.26065426 -1.7067893 -13.498739 0 1758500 -13.498757 -13.498757 -0.11089893 -0.23995635 0.094459088 -0.18719952 -13.498757 0 1758600 -13.498758 -13.498758 -0.11745298 -0.053165331 -0.060462288 -0.23873133 -13.498758 0 1758700 -13.498759 -13.498759 -0.17671733 -0.29946449 -0.17686188 -0.053825605 -13.498759 0 1758800 -13.498759 -13.498759 -0.056812563 0.0023342699 -0.070622258 -0.1021497 -13.498759 0 1758900 -13.49876 -13.49876 0.0060875252 -0.014493924 -0.010482842 0.043239342 -13.49876 0 1759000 -13.49876 -13.49876 0.013491295 0.018823125 0.024451315 -0.0028005557 -13.49876 0 1759100 -13.49876 -13.49876 0.0029785668 0.0026623136 0.0029116345 0.0033617521 -13.49876 0 1759200 -13.49876 -13.49876 0.00184842 0.0016250615 0.0016497463 0.0022704523 -13.49876 0 1759300 -13.49876 -13.49876 0.0016509912 0.0016402935 0.0018176912 0.0014949887 -13.49876 0 1759400 -13.49876 -13.49876 3.7227866e-05 4.0938569e-05 3.7787369e-05 3.295766e-05 -13.49876 0 1759427 -13.49876 -13.49876 8.7995294e-08 4.0966622e-07 -1.9460398e-07 4.8923642e-08 -13.49876 0 Loop time of 6.8373 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4985126152 -13.4987596025 -13.4987596025 Force two-norm initial, final = 0.0745487 5.11393e-08 Force max component initial, final = 0.06286 1.49357e-08 Final line search alpha, max atom move = 0.5 7.46787e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6183 | 6.6183 | 6.6183 | 0.0 | 96.80 Neigh | 0.015485 | 0.015485 | 0.015485 | 0.0 | 0.23 Comm | 0.051382 | 0.051382 | 0.051382 | 0.0 | 0.75 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.02 Other | | 0.1508 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 1759427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759427 -13.50267 -13.50267 -6.0633245 8.4933385 -10.225715 -16.457597 -13.50267 0 1759500 -13.502837 -13.502837 1.1935364 1.0317227 0.51745595 2.0314305 -13.502837 0 1759600 -13.502846 -13.502846 -0.44288295 -0.66725847 -0.84052922 0.17913883 -13.502846 0 1759700 -13.502849 -13.502849 -0.21480087 0.020149275 -0.26036147 -0.4041904 -13.502849 0 1759800 -13.50285 -13.50285 0.037025736 0.048312054 0.03163048 0.031134675 -13.50285 0 1759900 -13.50285 -13.50285 0.0099684092 0.024655296 0.023089774 -0.017839842 -13.50285 0 1760000 -13.50285 -13.50285 -0.0017180781 -4.123116e-05 0.003606891 -0.008719894 -13.50285 0 1760100 -13.50285 -13.50285 -0.0015102878 -0.0011354371 -0.00013555452 -0.0032598718 -13.50285 0 1760138 -13.50285 -13.50285 -1.3045579e-06 2.5225572e-05 -8.249724e-06 -2.0889521e-05 -13.50285 0 Loop time of 4.70444 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5026698164 -13.5028499309 -13.5028499309 Force two-norm initial, final = 0.0694548 6.82448e-07 Force max component initial, final = 0.0533134 1.37086e-07 Final line search alpha, max atom move = 0.5 6.85429e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5385 | 4.5385 | 4.5385 | 0.0 | 96.47 Neigh | 0.026261 | 0.026261 | 0.026261 | 0.0 | 0.56 Comm | 0.036118 | 0.036118 | 0.036118 | 0.0 | 0.77 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.02 Other | | 0.1027 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 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 : 1760138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760138 -13.504948 -13.504948 -3.0038812 9.9329614 -10.533223 -8.4113824 -13.504948 0 1760200 -13.505004 -13.505004 -0.03543951 -0.038664393 -0.15620814 0.088554002 -13.505004 0 1760300 -13.505005 -13.505005 0.11362333 0.096729644 0.14161948 0.10252086 -13.505005 0 1760400 -13.505005 -13.505005 -0.00024542478 -0.017450077 -0.057312858 0.074026661 -13.505005 0 1760500 -13.505005 -13.505005 -0.023128113 -0.030755278 0.0033993499 -0.042028411 -13.505005 0 1760600 -13.505005 -13.505005 -6.4261064e-05 -0.00017994072 -0.00014237462 0.00012953215 -13.505005 0 1760700 -13.505005 -13.505005 -5.3361384e-05 -0.0001346505 -9.8226679e-05 7.2793033e-05 -13.505005 0 1760800 -13.505005 -13.505005 -1.9084621e-05 -3.9150267e-05 -8.4007072e-05 6.5903477e-05 -13.505005 0 1760844 -13.505005 -13.505005 4.2796202e-08 2.9237617e-07 5.07075e-08 -2.1469506e-07 -13.505005 0 Loop time of 4.57032 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5049482415 -13.5050051037 -13.5050051037 Force two-norm initial, final = 0.0545703 1.62305e-07 Force max component initial, final = 0.0341149 4.47113e-08 Final line search alpha, max atom move = 0.5 2.23557e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4301 | 4.4301 | 4.4301 | 0.0 | 96.93 Neigh | 0.0056319 | 0.0056319 | 0.0056319 | 0.0 | 0.12 Comm | 0.033889 | 0.033889 | 0.033889 | 0.0 | 0.74 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.02 Other | | 0.09981 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760844 -13.504056 -13.504056 1.7649381 10.902657 -10.044292 4.4364494 -13.504056 0 1760900 -13.504073 -13.504073 -0.015291978 -0.10588595 0.072003994 -0.01199398 -13.504073 0 1761000 -13.504073 -13.504073 0.008977899 0.0076067651 -0.0064411754 0.025768107 -13.504073 0 1761100 -13.504073 -13.504073 0.0003068377 0.00028059717 0.00043872237 0.00020119357 -13.504073 0 1761200 -13.504073 -13.504073 -1.1503573e-05 -1.1379735e-05 -1.1629067e-05 -1.1501918e-05 -13.504073 0 1761300 -13.504073 -13.504073 -4.0348577e-06 3.3908572e-06 2.2489836e-06 -1.7744414e-05 -13.504073 0 1761400 -13.504073 -13.504073 -1.5086647e-06 -3.0145929e-07 -9.3048738e-08 -4.1314861e-06 -13.504073 0 1761500 -13.504073 -13.504073 -1.1570962e-07 -1.0180207e-07 1.7363613e-08 -2.6269041e-07 -13.504073 0 1761532 -13.504073 -13.504073 -3.0776972e-08 -3.0908044e-08 1.0117157e-08 -7.1540029e-08 -13.504073 0 Loop time of 4.46663 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 = -13.5040557321 -13.504073165 -13.504073165 Force two-norm initial, final = 0.0501815 2.69561e-10 Force max component initial, final = 0.035308 2.31678e-10 Final line search alpha, max atom move = 1 2.31678e-10 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3314 | 4.3314 | 4.3314 | 0.0 | 96.97 Neigh | 0.0035961 | 0.0035961 | 0.0035961 | 0.0 | 0.08 Comm | 0.032871 | 0.032871 | 0.032871 | 0.0 | 0.74 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.02 Other | | 0.09788 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 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 : 1761532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761532 -13.49922 -13.49922 7.3582719 10.873148 -8.7235762 19.925244 -13.49922 0 1761600 -13.499454 -13.499454 -0.27002667 -0.033707062 -0.095563727 -0.68080921 -13.499454 0 1761700 -13.499457 -13.499457 0.060887621 0.05713109 0.12377747 0.0017543066 -13.499457 0 1761800 -13.499457 -13.499457 0.0092043228 -0.03220883 -0.0074308754 0.067252673 -13.499457 0 1761900 -13.499457 -13.499457 -0.00053634069 -0.0049320402 -0.0031888615 0.0065118796 -13.499457 0 1762000 -13.499457 -13.499457 -0.00032905436 0.00095812122 -0.0052332502 0.0032879659 -13.499457 0 1762100 -13.499457 -13.499457 -0.00046123124 0.00040502766 -0.00053957433 -0.001249147 -13.499457 0 1762200 -13.499457 -13.499457 0.0010063558 0.0011868661 0.00091338084 0.00091882047 -13.499457 0 1762300 -13.499457 -13.499457 0.0063266953 0.0059892243 0.0073333732 0.0056574882 -13.499457 0 1762339 -13.499457 -13.499457 8.8888218e-05 8.7327165e-05 0.00010107129 7.8266198e-05 -13.499457 0 Loop time of 5.23035 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 = -13.4992200618 -13.4994570523 -13.4994570523 Force two-norm initial, final = 0.0799732 5.55553e-07 Force max component initial, final = 0.0645308 3.27474e-07 Final line search alpha, max atom move = 1 3.27474e-07 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.058 | 5.058 | 5.058 | 0.0 | 96.70 Neigh | 0.016872 | 0.016872 | 0.016872 | 0.0 | 0.32 Comm | 0.039565 | 0.039565 | 0.039565 | 0.0 | 0.76 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.02 Other | | 0.1149 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 1762339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762339 -13.490791 -13.490791 13.145732 9.754138 -6.6243929 36.307451 -13.490791 0 1762400 -13.491485 -13.491485 1.1413746 0.27709912 1.4267698 1.7202549 -13.491485 0 1762500 -13.491518 -13.491518 -0.10690389 -0.040118479 -0.29247972 0.011886531 -13.491518 0 1762600 -13.491518 -13.491518 -0.074757849 0.03151968 -0.092858978 -0.16293425 -13.491518 0 1762700 -13.491519 -13.491519 -0.15387906 -0.18221173 -0.12657556 -0.15284989 -13.491519 0 1762800 -13.491519 -13.491519 0.00096943231 0.017345302 -0.0091134085 -0.0053235968 -13.491519 0 1762900 -13.491519 -13.491519 0.0064757659 0.014023427 -0.0038452842 0.0092491548 -13.491519 0 1763000 -13.491519 -13.491519 -0.0014028523 -0.00061639487 -0.0029615923 -0.00063056968 -13.491519 0 1763100 -13.491519 -13.491519 -0.00035018829 -0.00022568386 -0.00011414222 -0.00071073878 -13.491519 0 1763116 -13.491519 -13.491519 -0.00019393573 1.857568e-05 0.00026162047 -0.00086200333 -13.491519 0 Loop time of 5.06188 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 = -13.4907910517 -13.4915187948 -13.4915187948 Force two-norm initial, final = 0.12619 3.68196e-06 Force max component initial, final = 0.117612 2.79202e-06 Final line search alpha, max atom move = 1 2.79202e-06 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8857 | 4.8857 | 4.8857 | 0.0 | 96.52 Neigh | 0.027502 | 0.027502 | 0.027502 | 0.0 | 0.54 Comm | 0.038162 | 0.038162 | 0.038162 | 0.0 | 0.75 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.02 Other | | 0.1095 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1763116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763116 -13.480144 -13.480144 17.389764 7.6045326 -4.4794459 49.044206 -13.480144 0 1763200 -13.481317 -13.481317 -1.3407069 0.27651475 -2.5523163 -1.7463191 -13.481317 0 1763300 -13.48138 -13.48138 -0.13592959 0.05349381 -0.44818813 -0.013094461 -13.48138 0 1763400 -13.481381 -13.481381 -0.076254695 -0.051383671 0.043787269 -0.22116768 -13.481381 0 1763500 -13.481381 -13.481381 0.01260594 0.015798844 0.0060888259 0.015930151 -13.481381 0 1763600 -13.481381 -13.481381 -0.00062689638 0.0010903118 0.0022500831 -0.0052210841 -13.481381 0 1763700 -13.481381 -13.481381 -8.3882938e-06 1.6719007e-05 -5.833688e-06 -3.60502e-05 -13.481381 0 1763800 -13.481381 -13.481381 -1.8854701e-06 1.2135441e-06 -8.9477581e-07 -5.9751786e-06 -13.481381 0 1763822 -13.481381 -13.481381 2.0547939e-09 1.0640267e-08 -1.288782e-08 8.411935e-09 -13.481381 0 Loop time of 4.62286 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4801438108 -13.4813814072 -13.4813814072 Force two-norm initial, final = 0.164919 7.38509e-09 Force max component initial, final = 0.158932 1.50458e-09 Final line search alpha, max atom move = 0.5 7.5229e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.442 | 4.442 | 4.442 | 0.0 | 96.09 Neigh | 0.043524 | 0.043524 | 0.043524 | 0.0 | 0.94 Comm | 0.036332 | 0.036332 | 0.036332 | 0.0 | 0.79 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.02 Other | | 0.1001 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 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 : 1763822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763822 -13.468792 -13.468792 19.398585 4.9720851 -2.7139483 55.937618 -13.468792 0 1763900 -13.4703 -13.4703 1.3248848 1.5393692 1.1644798 1.2708055 -13.4703 0 1764000 -13.47032 -13.47032 -0.27777371 -0.19589582 -1.4223334 0.78490814 -13.47032 0 1764100 -13.470325 -13.470325 -0.65962809 -0.86072082 -0.61873902 -0.49942444 -13.470325 0 1764200 -13.470333 -13.470333 -0.31501446 -0.69172034 -0.11264026 -0.14068277 -13.470333 0 1764300 -13.470333 -13.470333 -0.059318568 0.037320859 -0.11486977 -0.1004068 -13.470333 0 1764400 -13.470333 -13.470333 -0.025590777 -0.059850931 -0.0016549134 -0.015266485 -13.470333 0 1764500 -13.470333 -13.470333 -0.013834422 -0.0024499096 -0.026732958 -0.012320399 -13.470333 0 1764600 -13.470333 -13.470333 -0.00011688533 -5.8560367e-05 -0.00014454507 -0.00014755054 -13.470333 0 1764700 -13.470333 -13.470333 -8.3156497e-07 -5.5923434e-07 -1.2276762e-06 -7.0778436e-07 -13.470333 0 1764800 -13.470333 -13.470333 -1.0623633e-08 -9.1480865e-09 -1.3175403e-08 -9.5474091e-09 -13.470333 0 1764900 -13.470333 -13.470333 3.845817e-11 2.978073e-11 5.5186323e-11 3.0407456e-11 -13.470333 0 1764905 -13.470333 -13.470333 4.9103978e-11 3.5005045e-10 8.2296404e-11 -2.8503492e-10 -13.470333 0 Loop time of 7.10971 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 = -13.4687919195 -13.4703331651 -13.4703331651 Force two-norm initial, final = 0.18613 1.52494e-12 Force max component initial, final = 0.181364 1.13575e-12 Final line search alpha, max atom move = 1 1.13575e-12 Iterations, force evaluations = 1083 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8411 | 6.8411 | 6.8411 | 0.0 | 96.22 Neigh | 0.056511 | 0.056511 | 0.056511 | 0.0 | 0.79 Comm | 0.055557 | 0.055557 | 0.055557 | 0.0 | 0.78 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.02 Other | | 0.1551 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 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 : 1764905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764905 -13.457808 -13.457808 19.412581 2.3870946 -1.4819809 57.33263 -13.457808 0 1765000 -13.459367 -13.459367 -0.44754392 -1.6659963 0.08536569 0.23799882 -13.459367 0 1765100 -13.45938 -13.45938 -0.32418692 -0.30986008 -0.43646031 -0.22624038 -13.45938 0 1765200 -13.459381 -13.459381 -0.085327226 -0.12465668 -0.10117132 -0.030153687 -13.459381 0 1765300 -13.459381 -13.459381 -0.18210477 -0.20440824 -0.01970785 -0.32219823 -13.459381 0 1765400 -13.459381 -13.459381 0.025814039 0.027936607 0.013981979 0.035523531 -13.459381 0 1765500 -13.459381 -13.459381 -0.010290688 -0.011882322 -0.0070947882 -0.011894954 -13.459381 0 1765600 -13.459381 -13.459381 0.012479581 0.013380319 0.012592245 0.011466179 -13.459381 0 1765700 -13.459381 -13.459381 0.010073725 0.010898693 0.01019422 0.0091282633 -13.459381 0 1765800 -13.459381 -13.459381 0.0029676952 0.0024525319 0.0038478613 0.0026026923 -13.459381 0 1765900 -13.459381 -13.459381 0.001401349 0.001923635 0.00097662462 0.0013037873 -13.459381 0 1765965 -13.459381 -13.459381 -3.8466662e-07 -6.4993912e-06 1.083111e-06 4.2622804e-06 -13.459381 0 Loop time of 6.75136 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4578078427 -13.4593812673 -13.4593812673 Force two-norm initial, final = 0.190056 3.1e-07 Force max component initial, final = 0.185998 6.81399e-08 Final line search alpha, max atom move = 0.5 3.40699e-08 Iterations, force evaluations = 1060 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5081 | 6.5081 | 6.5081 | 0.0 | 96.40 Neigh | 0.041163 | 0.041163 | 0.041163 | 0.0 | 0.61 Comm | 0.05256 | 0.05256 | 0.05256 | 0.0 | 0.78 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.02 Other | | 0.1482 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 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 : 1765965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765965 -13.447725 -13.447725 18.227515 0.31084267 -0.68640827 55.058112 -13.447725 0 1766000 -13.449056 -13.449056 -0.35271299 -1.0920155 2.8669226 -2.8330461 -13.449056 0 1766100 -13.449152 -13.449152 0.17747025 -0.17070568 0.3033594 0.39975704 -13.449152 0 1766200 -13.449153 -13.449153 0.0072645342 -0.011144207 -0.087011465 0.11994927 -13.449153 0 1766300 -13.449153 -13.449153 0.037851274 0.02386868 0.02644568 0.063239461 -13.449153 0 1766400 -13.449154 -13.449154 -0.011192213 0.008992441 -0.021288955 -0.021280124 -13.449154 0 1766500 -13.449154 -13.449154 -0.0022706988 -0.0046639995 -0.00030197529 -0.0018461217 -13.449154 0 1766600 -13.449154 -13.449154 0.00015380428 -0.0012863634 -0.0024491167 0.0041968929 -13.449154 0 1766700 -13.449154 -13.449154 -5.9145197e-05 -0.0001688342 -6.1426242e-05 5.282485e-05 -13.449154 0 1766738 -13.449154 -13.449154 0.00013893984 0.00019072577 1.7111922e-05 0.00020898183 -13.449154 0 Loop time of 4.93121 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4477254523 -13.449153524 -13.449153524 Force two-norm initial, final = 0.182313 1.08143e-06 Force max component initial, final = 0.17873 6.78366e-07 Final line search alpha, max atom move = 0.5 3.39183e-07 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7588 | 4.7588 | 4.7588 | 0.0 | 96.50 Neigh | 0.024965 | 0.024965 | 0.024965 | 0.0 | 0.51 Comm | 0.038312 | 0.038312 | 0.038312 | 0.0 | 0.78 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.02 Other | | 0.1081 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766738 -13.438787 -13.438787 16.538497 -0.97707799 -0.18448138 50.77705 -13.438787 0 1766800 -13.439941 -13.439941 1.3529279 -0.50723461 4.1415479 0.42447054 -13.439941 0 1766900 -13.439984 -13.439984 -0.34097377 -0.4264746 -1.2647273 0.66828056 -13.439984 0 1767000 -13.439985 -13.439985 -0.0021081651 -0.071572758 0.053260774 0.011987488 -13.439985 0 1767100 -13.439985 -13.439985 -0.091368165 -0.17055543 0.058081965 -0.16163103 -13.439985 0 1767200 -13.439985 -13.439985 0.0232174 0.024259849 0.022954404 0.022437947 -13.439985 0 1767300 -13.439985 -13.439985 -0.023718242 -0.026079549 -0.024147767 -0.020927411 -13.439985 0 1767400 -13.439985 -13.439985 -0.00080711554 -0.00088010162 -0.0011709869 -0.00037025806 -13.439985 0 1767500 -13.439985 -13.439985 -2.8524232e-05 0.00015857396 -0.00084799436 0.0006038477 -13.439985 0 1767600 -13.439985 -13.439985 0.00026031496 0.00010867448 0.00041491643 0.00025735397 -13.439985 0 1767700 -13.439985 -13.439985 -3.5547579e-05 0.00039907927 -0.00036766062 -0.00013806138 -13.439985 0 1767800 -13.439985 -13.439985 -4.1301282e-05 -6.5894313e-05 -4.6990366e-05 -1.1019168e-05 -13.439985 0 1767805 -13.439985 -13.439985 3.1282466e-05 -1.5945646e-07 6.001643e-05 3.3990426e-05 -13.439985 0 Loop time of 7.0429 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4387866691 -13.4399852591 -13.4399852591 Force two-norm initial, final = 0.168122 2.50532e-07 Force max component initial, final = 0.164933 1.95046e-07 Final line search alpha, max atom move = 0.5 9.75232e-08 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7736 | 6.7736 | 6.7736 | 0.0 | 96.18 Neigh | 0.057637 | 0.057637 | 0.057637 | 0.0 | 0.82 Comm | 0.055103 | 0.055103 | 0.055103 | 0.0 | 0.78 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.02 Other | | 0.1551 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1767805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767805 -13.431065 -13.431065 14.30005 -1.8000196 0.038328179 44.661841 -13.431065 0 1767900 -13.431995 -13.431995 -1.0543042 -0.89151545 -1.4924548 -0.77894227 -13.431995 0 1768000 -13.432003 -13.432003 0.0068475168 -0.065779333 0.26335091 -0.17702903 -13.432003 0 1768100 -13.432004 -13.432004 0.17038497 0.082496226 0.037862348 0.39079632 -13.432004 0 1768200 -13.432004 -13.432004 -0.0053897587 -0.0038017395 -0.0054043202 -0.0069632165 -13.432004 0 1768300 -13.432004 -13.432004 -0.0015583104 -0.00079474326 -7.4257175e-05 -0.0038059307 -13.432004 0 1768400 -13.432004 -13.432004 -0.00016483171 -0.00013589293 -4.6687398e-05 -0.00031191481 -13.432004 0 1768500 -13.432004 -13.432004 -1.1507512e-05 -3.472855e-06 2.7195548e-06 -3.3769236e-05 -13.432004 0 1768514 -13.432004 -13.432004 1.8571276e-08 -4.8362802e-07 -5.3253464e-07 1.0718765e-06 -13.432004 0 Loop time of 4.568 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4310652805 -13.4320041519 -13.4320041519 Force two-norm initial, final = 0.148006 9.36419e-09 Force max component initial, final = 0.145155 3.48364e-09 Final line search alpha, max atom move = 0.5 1.74182e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3956 | 4.3956 | 4.3956 | 0.0 | 96.23 Neigh | 0.036268 | 0.036268 | 0.036268 | 0.0 | 0.79 Comm | 0.035716 | 0.035716 | 0.035716 | 0.0 | 0.78 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.02 Other | | 0.09949 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1768514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768514 -13.424507 -13.424507 12.262998 -2.0091527 0.16315794 38.634989 -13.424507 0 1768600 -13.425201 -13.425201 -0.038299201 -0.24299163 -0.30993891 0.43803293 -13.425201 0 1768700 -13.42521 -13.42521 0.096480182 0.13433586 0.080901815 0.074202876 -13.42521 0 1768800 -13.42521 -13.42521 0.043716753 -0.0070368608 0.0094688267 0.12871829 -13.42521 0 1768900 -13.42521 -13.42521 -0.00019337068 0.02971704 -0.0301017 -0.00019545263 -13.42521 0 1769000 -13.42521 -13.42521 0.0004570225 0.00085484205 0.00020698826 0.00030923719 -13.42521 0 1769100 -13.42521 -13.42521 7.2277972e-05 0.00074140021 -0.00059870834 7.4142043e-05 -13.42521 0 1769200 -13.42521 -13.42521 -5.6996204e-05 0.00012380925 -0.00021687245 -7.7925412e-05 -13.42521 0 1769230 -13.42521 -13.42521 2.724506e-08 3.5087858e-07 -8.2385376e-07 5.5471036e-07 -13.42521 0 Loop time of 4.64421 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4245065693 -13.4252101745 -13.4252101745 Force two-norm initial, final = 0.128092 1.97312e-08 Force max component initial, final = 0.125632 5.81318e-09 Final line search alpha, max atom move = 0.5 2.90659e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4716 | 4.4716 | 4.4716 | 0.0 | 96.28 Neigh | 0.0336 | 0.0336 | 0.0336 | 0.0 | 0.72 Comm | 0.036451 | 0.036451 | 0.036451 | 0.0 | 0.78 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.02 Other | | 0.1016 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 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 : 1769230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769230 -13.419071 -13.419071 10.159619 -2.0543874 0.1916495 32.341596 -13.419071 0 1769300 -13.419535 -13.419535 -0.59460079 -0.17941747 -1.709326 0.10494106 -13.419535 0 1769400 -13.419569 -13.419569 -0.0063162326 0.014555768 -0.038504818 0.0050003529 -13.419569 0 1769500 -13.419569 -13.419569 -0.0030850658 -0.015744751 -0.017299363 0.023788917 -13.419569 0 1769600 -13.419569 -13.419569 0.03745889 0.032557754 0.030446284 0.049372633 -13.419569 0 1769700 -13.419569 -13.419569 -0.0007795514 6.9884395e-05 -0.0019046453 -0.0005038933 -13.419569 0 1769800 -13.419569 -13.419569 -0.00063947704 -0.0018403365 -0.00064865678 0.00057056212 -13.419569 0 1769836 -13.419569 -13.419569 -0.00011475887 5.850976e-05 -0.00022855561 -0.00017423077 -13.419569 0 Loop time of 3.91909 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4190710477 -13.4195688492 -13.4195688492 Force two-norm initial, final = 0.107302 1.3972e-06 Force max component initial, final = 0.105217 7.43822e-07 Final line search alpha, max atom move = 1 7.43822e-07 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7788 | 3.7788 | 3.7788 | 0.0 | 96.42 Neigh | 0.024525 | 0.024525 | 0.024525 | 0.0 | 0.63 Comm | 0.029948 | 0.029948 | 0.029948 | 0.0 | 0.76 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.02 Other | | 0.08499 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1769836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769836 -13.414697 -13.414697 8.1121072 -2.063763 0.2436907 26.156394 -13.414697 0 1769900 -13.415017 -13.415017 0.82004203 2.3767816 1.4883372 -1.4049927 -13.415017 0 1770000 -13.415027 -13.415027 0.062675103 0.14332313 -0.14980123 0.19450341 -13.415027 0 1770100 -13.415028 -13.415028 0.0050534598 0.001781568 0.012531623 0.00084718847 -13.415028 0 1770200 -13.415028 -13.415028 0.0018600598 -0.0011454489 -4.3918851e-05 0.0067695473 -13.415028 0 1770300 -13.415028 -13.415028 -0.00066908252 0.0052331463 -0.0019217516 -0.0053186422 -13.415028 0 1770400 -13.415028 -13.415028 -2.3668141e-07 -2.5043389e-06 -3.1541975e-06 4.9484921e-06 -13.415028 0 1770500 -13.415028 -13.415028 6.6546805e-07 7.5541192e-07 1.0035403e-06 2.3745197e-07 -13.415028 0 1770600 -13.415028 -13.415028 1.5458539e-08 2.2205669e-08 -2.5564781e-08 4.9734728e-08 -13.415028 0 1770606 -13.415028 -13.415028 -4.0267524e-08 1.7998165e-08 -4.3562939e-08 -9.5237797e-08 -13.415028 0 Loop time of 5.0295 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4146974926 -13.4150275772 -13.4150275772 Force two-norm initial, final = 0.0868782 3.46254e-10 Force max component initial, final = 0.0851282 3.09961e-10 Final line search alpha, max atom move = 1 3.09961e-10 Iterations, force evaluations = 770 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8637 | 4.8637 | 4.8637 | 0.0 | 96.70 Neigh | 0.018456 | 0.018456 | 0.018456 | 0.0 | 0.37 Comm | 0.037774 | 0.037774 | 0.037774 | 0.0 | 0.75 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.02 Other | | 0.1086 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 1770606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770606 -13.41133 -13.41133 6.3096438 -1.5247461 0.28255046 20.171127 -13.41133 0 1770700 -13.411527 -13.411527 0.42190376 0.94433573 0.76737854 -0.446003 -13.411527 0 1770800 -13.411529 -13.411529 -0.088181448 -0.058071851 -0.038169974 -0.16830252 -13.411529 0 1770900 -13.411529 -13.411529 -0.02109381 -0.052435602 -0.064571941 0.053726114 -13.411529 0 1771000 -13.411529 -13.411529 0.0036804605 0.0017332986 0.0081255642 0.0011825188 -13.411529 0 1771100 -13.411529 -13.411529 -0.0065594268 -0.0038590417 -0.0028455301 -0.012973708 -13.411529 0 1771200 -13.411529 -13.411529 0.0020268849 0.0016219957 0.0012476143 0.0032110448 -13.411529 0 1771300 -13.411529 -13.411529 -0.00027713552 -0.00093985931 0.0014814686 -0.0013730159 -13.411529 0 1771312 -13.411529 -13.411529 -3.0263589e-07 -8.1195699e-06 1.3640947e-05 -6.4292846e-06 -13.411529 0 Loop time of 4.60043 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.411330126 -13.4115288872 -13.4115288872 Force two-norm initial, final = 0.0669907 6.50529e-07 Force max component initial, final = 0.0656703 1.60451e-07 Final line search alpha, max atom move = 0.5 8.02255e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4474 | 4.4474 | 4.4474 | 0.0 | 96.67 Neigh | 0.017532 | 0.017532 | 0.017532 | 0.0 | 0.38 Comm | 0.034432 | 0.034432 | 0.034432 | 0.0 | 0.75 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.02 Other | | 0.1001 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1771312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771312 -13.40892 -13.40892 4.3990753 -1.2802443 0.13047268 14.346998 -13.40892 0 1771400 -13.409023 -13.409023 0.0047336006 0.0073225341 0.0068774825 7.8536706e-07 -13.409023 0 1771500 -13.409023 -13.409023 0.0027032527 0.0028518064 0.0039625532 0.0012953983 -13.409023 0 1771600 -13.409023 -13.409023 0.0025966437 0.00015748944 0.0094644244 -0.0018319827 -13.409023 0 1771677 -13.409023 -13.409023 -1.5819429e-05 -5.3264907e-05 -4.0118029e-07 6.2078012e-06 -13.409023 0 Loop time of 2.36589 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4089204309 -13.4090228377 -13.4090228377 Force two-norm initial, final = 0.0477034 7.80496e-07 Force max component initial, final = 0.0467212 2.26587e-07 Final line search alpha, max atom move = 0.5 1.13294e-07 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2902 | 2.2902 | 2.2902 | 0.0 | 96.80 Neigh | 0.0056002 | 0.0056002 | 0.0056002 | 0.0 | 0.24 Comm | 0.017827 | 0.017827 | 0.017827 | 0.0 | 0.75 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.02 Other | | 0.05176 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1771677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771677 -13.407434 -13.407434 2.6116537 -0.83479199 -0.011700198 8.6814534 -13.407434 0 1771700 -13.407469 -13.407469 -0.50596228 -0.19067346 -0.72791541 -0.59929798 -13.407469 0 1771800 -13.407473 -13.407473 0.08858127 0.084540131 0.10026735 0.080936326 -13.407473 0 1771900 -13.407473 -13.407473 -0.0022022208 -0.0026019183 -0.0018947994 -0.0021099448 -13.407473 0 1772000 -13.407473 -13.407473 -6.2636135e-06 -2.7028572e-05 -8.1995953e-05 9.0233684e-05 -13.407473 0 1772032 -13.407473 -13.407473 -1.0548151e-07 4.5012817e-06 -9.8509413e-07 -3.8326321e-06 -13.407473 0 Loop time of 2.34286 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.407433615 -13.4074725286 -13.4074725286 Force two-norm initial, final = 0.0288962 2.09535e-07 Force max component initial, final = 0.0282766 4.72179e-08 Final line search alpha, max atom move = 0.5 2.36089e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.268 | 2.268 | 2.268 | 0.0 | 96.81 Neigh | 0.0050993 | 0.0050993 | 0.0050993 | 0.0 | 0.22 Comm | 0.017463 | 0.017463 | 0.017463 | 0.0 | 0.75 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.02 Other | | 0.05175 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1772032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772032 -13.406854 -13.406854 1.1366988 -0.13789802 -0.053679687 3.6016742 -13.406854 0 1772100 -13.40686 -13.40686 -0.061238603 -0.13091289 0.023762756 -0.076565678 -13.40686 0 1772200 -13.40686 -13.40686 -0.022446258 -0.036971851 -0.017201582 -0.013165341 -13.40686 0 1772300 -13.40686 -13.40686 -0.015111883 -0.010357956 -0.032398021 -0.002579672 -13.40686 0 1772400 -13.40686 -13.40686 -0.00506216 -0.0045605573 -0.0055049959 -0.0051209268 -13.40686 0 1772500 -13.40686 -13.40686 -0.0054061863 -0.011567726 0.0014138148 -0.0060646474 -13.40686 0 1772600 -13.40686 -13.40686 -4.9860513e-05 0.0002839349 -0.00027638966 -0.00015712678 -13.40686 0 1772700 -13.40686 -13.40686 0.00034340888 0.00048127015 0.00031130727 0.00023764922 -13.40686 0 1772738 -13.40686 -13.40686 -3.4498482e-07 -1.0217774e-06 -5.6849963e-07 5.5532255e-07 -13.40686 0 Loop time of 4.58512 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4068539221 -13.4068602907 -13.4068602907 Force two-norm initial, final = 0.0119276 1.62198e-07 Force max component initial, final = 0.0117325 3.19567e-08 Final line search alpha, max atom move = 0.5 1.59784e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4447 | 4.4447 | 4.4447 | 0.0 | 96.94 Neigh | 0.0037701 | 0.0037701 | 0.0037701 | 0.0 | 0.08 Comm | 0.03408 | 0.03408 | 0.03408 | 0.0 | 0.74 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.02 Other | | 0.1015 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772738 -13.407173 -13.407173 -0.6687631 -0.0062249597 -0.11590238 -1.884162 -13.407173 0 1772800 -13.407174 -13.407174 0.070726923 0.049403999 0.10884812 0.053928648 -13.407174 0 1772900 -13.407174 -13.407174 -0.00016392194 -0.0013042593 -0.0011991231 0.0020116166 -13.407174 0 1773000 -13.407174 -13.407174 -0.0056816667 -0.0019344915 -0.0031194802 -0.011991028 -13.407174 0 1773091 -13.407174 -13.407174 7.203853e-05 8.3377993e-05 8.3338705e-05 4.9398891e-05 -13.407174 0 Loop time of 2.23196 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4071725519 -13.4071742076 -13.4071742076 Force two-norm initial, final = 0.0062367 6.1472e-07 Force max component initial, final = 0.00613796 2.7161e-07 Final line search alpha, max atom move = 0.5 1.35805e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1643 | 2.1643 | 2.1643 | 0.0 | 96.97 Neigh | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.07 Comm | 0.016581 | 0.016581 | 0.016581 | 0.0 | 0.74 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.02 Other | | 0.04901 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1773091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773091 -13.408382 -13.408382 -2.0457634 0.68917205 -0.062148009 -6.7643144 -13.408382 0 1773100 -13.408398 -13.408398 -0.78853187 -0.83644044 -0.30094599 -1.2282092 -13.408398 0 1773200 -13.408405 -13.408405 -0.15920936 -0.010041953 -0.18963719 -0.27794895 -13.408405 0 1773300 -13.408406 -13.408406 -0.20935296 -0.10626943 -0.22081669 -0.30097275 -13.408406 0 1773400 -13.408406 -13.408406 -0.039653369 -0.042378338 -0.033526155 -0.043055612 -13.408406 0 1773500 -13.408406 -13.408406 -0.0019717074 -0.0021421581 -0.0030445545 -0.00072840949 -13.408406 0 1773600 -13.408406 -13.408406 -8.4607432e-06 0.00012693806 -0.00037450972 0.00022218943 -13.408406 0 1773646 -13.408406 -13.408406 -8.1225995e-07 -2.4878467e-05 3.9332971e-05 -1.6891285e-05 -13.408406 0 Loop time of 3.61052 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4083815337 -13.4084058641 -13.4084058641 Force two-norm initial, final = 0.022517 2.63711e-07 Force max component initial, final = 0.0220352 1.28119e-07 Final line search alpha, max atom move = 1 1.28119e-07 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4977 | 3.4977 | 3.4977 | 0.0 | 96.88 Neigh | 0.0052366 | 0.0052366 | 0.0052366 | 0.0 | 0.15 Comm | 0.026979 | 0.026979 | 0.026979 | 0.0 | 0.75 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.02 Other | | 0.07982 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773646 -13.410506 -13.410506 -3.5812426 0.95424123 -0.11307611 -11.584893 -13.410506 0 1773700 -13.410578 -13.410578 -0.021192906 0.011312746 0.090752116 -0.16564358 -13.410578 0 1773800 -13.41058 -13.41058 -0.092293762 -0.18453256 0.051613882 -0.14396261 -13.41058 0 1773900 -13.41058 -13.41058 -0.0015002361 -0.019690349 0.01334221 0.0018474302 -13.41058 0 1774000 -13.41058 -13.41058 0.00034132358 0.00021252107 0.00051797069 0.00029347897 -13.41058 0 1774100 -13.41058 -13.41058 -0.002117649 -0.0032425365 -0.0014752325 -0.0016351779 -13.41058 0 1774200 -13.41058 -13.41058 0.00083904502 0.00074837384 0.00090032085 0.00086844035 -13.41058 0 1774220 -13.41058 -13.41058 9.3780508e-05 -0.00058768097 0.00098893059 -0.00011990809 -13.41058 0 Loop time of 3.70044 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 = -13.4105057923 -13.4105798534 -13.4105798534 Force two-norm initial, final = 0.0385123 3.82903e-06 Force max component initial, final = 0.0377351 3.22074e-06 Final line search alpha, max atom move = 1 3.22074e-06 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5851 | 3.5851 | 3.5851 | 0.0 | 96.88 Neigh | 0.0066113 | 0.0066113 | 0.0066113 | 0.0 | 0.18 Comm | 0.02727 | 0.02727 | 0.02727 | 0.0 | 0.74 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.02 Other | | 0.08064 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1774220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774220 -13.413581 -13.413581 -5.1120244 1.3240215 -0.09059955 -16.569495 -13.413581 0 1774300 -13.413732 -13.413732 0.027485789 -0.38840641 0.16321764 0.30764613 -13.413732 0 1774400 -13.413733 -13.413733 0.038853026 0.019153042 0.048289288 0.049116748 -13.413733 0 1774500 -13.413733 -13.413733 -0.0066728569 -0.013481132 -0.0031839513 -0.003353487 -13.413733 0 1774600 -13.413733 -13.413733 0.00075914457 0.0015821516 -0.00087533751 0.0015706196 -13.413733 0 1774700 -13.413733 -13.413733 -4.3347675e-06 -2.5081332e-05 9.3779311e-10 1.2076091e-05 -13.413733 0 1774800 -13.413733 -13.413733 -7.1316276e-06 -1.1775049e-05 -2.6515706e-06 -6.9682627e-06 -13.413733 0 1774900 -13.413733 -13.413733 -8.9630962e-10 -4.1511107e-09 3.7927096e-09 -2.3305278e-09 -13.413733 0 1774967 -13.413733 -13.413733 -2.9871096e-10 -2.1653952e-10 -5.1809685e-10 -1.6149651e-10 -13.413733 0 Loop time of 4.79663 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4135805216 -13.4137329162 -13.4137329162 Force two-norm initial, final = 0.0550508 8.16624e-12 Force max component initial, final = 0.0539625 1.98985e-12 Final line search alpha, max atom move = 0.5 9.94926e-13 Iterations, force evaluations = 747 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6381 | 4.6381 | 4.6381 | 0.0 | 96.69 Neigh | 0.017664 | 0.017664 | 0.017664 | 0.0 | 0.37 Comm | 0.036097 | 0.036097 | 0.036097 | 0.0 | 0.75 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.02 Other | | 0.1038 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1774967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774967 -13.41765 -13.41765 -6.7874359 1.5031338 -0.37983424 -21.485607 -13.41765 0 1775000 -13.417884 -13.417884 1.2292659 -0.078627021 2.1306075 1.6358172 -13.417884 0 1775100 -13.417909 -13.417909 -0.56489698 -1.037696 -0.64846031 -0.0085345825 -13.417909 0 1775200 -13.41791 -13.41791 0.008802 0.026863284 -0.05261452 0.052157236 -13.41791 0 1775300 -13.41791 -13.41791 0.0037827209 -0.010057415 0.035299706 -0.013894128 -13.41791 0 1775400 -13.41791 -13.41791 0.0059948798 -0.0045241123 0.031755642 -0.00924689 -13.41791 0 1775500 -13.41791 -13.41791 -0.012127471 -0.0081502841 -0.015103705 -0.013128424 -13.41791 0 1775600 -13.41791 -13.41791 0.0009505197 0.0011180667 0.00073339511 0.0010000973 -13.41791 0 1775700 -13.41791 -13.41791 -1.6836578e-05 -3.8370748e-05 -2.3882268e-06 -9.7507601e-06 -13.41791 0 1775800 -13.41791 -13.41791 -2.2227364e-07 -3.5268921e-07 -2.8864128e-07 -2.549044e-08 -13.41791 0 1775900 -13.41791 -13.41791 -1.4252896e-08 -2.0742118e-08 -3.0370372e-08 8.3538e-09 -13.41791 0 1776000 -13.41791 -13.41791 -6.1654369e-11 -1.0729958e-10 -7.8861016e-11 1.1974861e-12 -13.41791 0 1776038 -13.41791 -13.41791 -5.1982321e-12 3.9925969e-12 -3.794636e-12 -1.5792657e-11 -13.41791 0 Loop time of 7.03829 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4176498656 -13.4179103649 -13.4179103649 Force two-norm initial, final = 0.0713305 1.53751e-13 Force max component initial, final = 0.0699566 5.142e-14 Final line search alpha, max atom move = 1 5.142e-14 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8007 | 6.8007 | 6.8007 | 0.0 | 96.62 Neigh | 0.029716 | 0.029716 | 0.029716 | 0.0 | 0.42 Comm | 0.052761 | 0.052761 | 0.052761 | 0.0 | 0.75 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.02 Other | | 0.1537 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 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 : 1776038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776038 -13.422768 -13.422768 -8.2291693 1.6692292 -0.17740126 -26.179336 -13.422768 0 1776100 -13.423151 -13.423151 -0.64829979 -0.029854482 -0.89229453 -1.0227504 -13.423151 0 1776200 -13.423164 -13.423164 -0.055612718 -0.16620153 -0.055369082 0.054732458 -13.423164 0 1776300 -13.423164 -13.423164 0.063437991 0.0062783621 0.079047311 0.1049883 -13.423164 0 1776400 -13.423164 -13.423164 -0.0092914457 -0.0073138312 0.0046443761 -0.025204882 -13.423164 0 1776500 -13.423165 -13.423165 0.011253931 0.017049119 0.011798239 0.0049144354 -13.423165 0 1776600 -13.423165 -13.423165 0.00087211961 0.00055563697 0.0012118446 0.00084887722 -13.423165 0 1776700 -13.423165 -13.423165 0.00012326746 0.00010444735 0.00018009556 8.525945e-05 -13.423165 0 1776750 -13.423165 -13.423165 1.2216581e-06 9.4816744e-07 9.8823394e-07 1.7285729e-06 -13.423165 0 Loop time of 4.67849 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4227684413 -13.4231645377 -13.4231645377 Force two-norm initial, final = 0.0868674 6.10458e-08 Force max component initial, final = 0.0852129 1.74073e-08 Final line search alpha, max atom move = 0.5 8.70364e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5046 | 4.5046 | 4.5046 | 0.0 | 96.28 Neigh | 0.033977 | 0.033977 | 0.033977 | 0.0 | 0.73 Comm | 0.036444 | 0.036444 | 0.036444 | 0.0 | 0.78 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.02 Other | | 0.1026 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1776750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776750 -13.428996 -13.428996 -9.7133243 1.7460837 -0.11801761 -30.768039 -13.428996 0 1776800 -13.429524 -13.429524 -0.65360929 -1.3025633 -0.44506337 -0.21320121 -13.429524 0 1776900 -13.429556 -13.429556 -0.020511076 0.13649153 -0.24040557 0.042380806 -13.429556 0 1777000 -13.429556 -13.429556 -0.0057818485 -0.032277821 -0.033250866 0.048183141 -13.429556 0 1777100 -13.429556 -13.429556 0.0057588148 -0.006943802 0.0063416094 0.017878637 -13.429556 0 1777200 -13.429556 -13.429556 -0.0023457882 -0.0038587063 -0.0012627517 -0.0019159066 -13.429556 0 1777300 -13.429556 -13.429556 -1.2485537e-05 -1.3486214e-05 -1.7989703e-05 -5.9806923e-06 -13.429556 0 1777400 -13.429556 -13.429556 -9.8369303e-06 -1.3978549e-05 -1.1284755e-05 -4.2474873e-06 -13.429556 0 1777455 -13.429556 -13.429556 7.5548084e-09 -7.250253e-08 1.1834212e-07 -2.3175167e-08 -13.429556 0 Loop time of 4.58786 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4289956044 -13.429556173 -13.429556173 Force two-norm initial, final = 0.102048 5.62864e-10 Force max component initial, final = 0.100111 3.84904e-10 Final line search alpha, max atom move = 0.5 1.92452e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4097 | 4.4097 | 4.4097 | 0.0 | 96.12 Neigh | 0.040293 | 0.040293 | 0.040293 | 0.0 | 0.88 Comm | 0.03652 | 0.03652 | 0.03652 | 0.0 | 0.80 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.02 Other | | 0.1004 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48047 ave 48047 max 48047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48047 Ave neighs/atom = 414.198 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777455 -13.436377 -13.436377 -11.38895 1.3823641 -0.25685996 -35.292354 -13.436377 0 1777500 -13.437031 -13.437031 -0.33404403 -0.39299915 0.97538761 -1.5845206 -13.437031 0 1777600 -13.437113 -13.437113 -0.95442905 -1.1865302 -0.49459303 -1.182164 -13.437113 0 1777700 -13.437124 -13.437124 0.5206118 0.59887821 0.16536762 0.79758957 -13.437124 0 1777800 -13.437127 -13.437127 -0.27293597 -0.3626791 -0.29260604 -0.16352279 -13.437127 0 1777900 -13.43713 -13.43713 -0.0068399362 0.0028364113 -0.0087613696 -0.01459485 -13.43713 0 1778000 -13.43713 -13.43713 7.8048526e-05 -0.0015728062 -4.2881802e-05 0.0018498336 -13.43713 0 1778100 -13.43713 -13.43713 -0.00012554219 -0.0003115896 -0.0004587017 0.00039366474 -13.43713 0 1778161 -13.43713 -13.43713 7.8043052e-08 -1.1218333e-06 2.290776e-06 -9.3481362e-07 -13.43713 0 Loop time of 4.78848 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4363771057 -13.437130261 -13.437130261 Force two-norm initial, final = 0.116946 2.54406e-07 Force max component initial, final = 0.114782 5.22443e-08 Final line search alpha, max atom move = 0.5 2.61221e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5777 | 4.5777 | 4.5777 | 0.0 | 95.60 Neigh | 0.065553 | 0.065553 | 0.065553 | 0.0 | 1.37 Comm | 0.039475 | 0.039475 | 0.039475 | 0.0 | 0.82 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.02 Other | | 0.1047 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1778161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778161 -13.44493 -13.44493 -12.786468 0.87766391 0.050390507 -39.287457 -13.44493 0 1778200 -13.445798 -13.445798 -0.65394084 0.86851922 -1.2229117 -1.60743 -13.445798 0 1778300 -13.445885 -13.445885 0.094082732 -0.04956502 0.020569521 0.31124369 -13.445885 0 1778400 -13.445887 -13.445887 0.045743733 -0.028111233 0.10598555 0.059356878 -13.445887 0 1778500 -13.445887 -13.445887 -0.0021131723 -0.00089616441 -0.0034843521 -0.0019590005 -13.445887 0 1778600 -13.445887 -13.445887 -0.0021550997 -0.0060620516 -0.0031885717 0.0027853243 -13.445887 0 1778700 -13.445887 -13.445887 6.1092128e-06 3.007929e-05 1.4291334e-05 -2.6042986e-05 -13.445887 0 1778800 -13.445887 -13.445887 -4.7392655e-07 -7.5038298e-07 -4.0533345e-06 3.3819379e-06 -13.445887 0 1778867 -13.445887 -13.445887 -9.6877907e-10 3.1581623e-09 -3.5368631e-09 -2.5276364e-09 -13.445887 0 Loop time of 4.59254 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4449295666 -13.4458870292 -13.4458870292 Force two-norm initial, final = 0.130114 1.14491e-09 Force max component initial, final = 0.12771 2.96608e-10 Final line search alpha, max atom move = 0.5 1.48304e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.411 | 4.411 | 4.411 | 0.0 | 96.05 Neigh | 0.042887 | 0.042887 | 0.042887 | 0.0 | 0.93 Comm | 0.036695 | 0.036695 | 0.036695 | 0.0 | 0.80 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.02 Other | | 0.1011 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778867 -13.454594 -13.454594 -14.293602 -0.1465732 0.28740304 -43.021636 -13.454594 0 1778900 -13.455562 -13.455562 -2.3546743 -4.2917087 3.6080891 -6.3804033 -13.455562 0 1779000 -13.455751 -13.455751 -0.31105378 -0.87277807 -0.49796529 0.43758203 -13.455751 0 1779100 -13.455754 -13.455754 0.12264058 0.15088383 0.25141053 -0.034372624 -13.455754 0 1779200 -13.455755 -13.455755 0.028182908 0.044051175 0.091587075 -0.051089527 -13.455755 0 1779300 -13.455755 -13.455755 -0.0096395487 -0.0037777808 -0.0059223759 -0.019218489 -13.455755 0 1779369 -13.455755 -13.455755 -4.4517811e-07 3.9598989e-07 -1.5753904e-06 -1.5613385e-07 -13.455755 0 Loop time of 3.21711 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4545935943 -13.4557546433 -13.4557546433 Force two-norm initial, final = 0.142401 1.78355e-07 Force max component initial, final = 0.139771 4.30356e-08 Final line search alpha, max atom move = 0.5 2.15178e-08 Iterations, force evaluations = 502 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0517 | 3.0517 | 3.0517 | 0.0 | 94.86 Neigh | 0.066739 | 0.066739 | 0.066739 | 0.0 | 2.07 Comm | 0.028219 | 0.028219 | 0.028219 | 0.0 | 0.88 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.02 Other | | 0.06984 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 72 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 : 1779369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779369 -13.465179 -13.465179 -15.034172 -1.2472021 0.86453974 -44.719855 -13.465179 0 1779400 -13.466385 -13.466385 0.94726655 0.41104574 -0.31705182 2.7478057 -13.466385 0 1779500 -13.466479 -13.466479 -0.08965751 -0.041239743 -0.20118186 -0.026550929 -13.466479 0 1779600 -13.46648 -13.46648 0.075167847 0.16884439 0.0907958 -0.034136648 -13.46648 0 1779700 -13.46648 -13.46648 0.0068800014 0.0068850559 0.020272801 -0.0065178525 -13.46648 0 1779800 -13.46648 -13.46648 0.022536653 0.0095527922 0.011858865 0.046198303 -13.46648 0 1779900 -13.46648 -13.46648 -0.00049425314 -0.00087765881 -0.00083243567 0.00022733506 -13.46648 0 1779904 -13.46648 -13.46648 -0.0015974915 -0.0018584402 -0.0017176077 -0.0012164265 -13.46648 0 Loop time of 3.55906 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 = -13.4651791645 -13.4664803069 -13.4664803069 Force two-norm initial, final = 0.148148 9.18035e-06 Force max component initial, final = 0.1452 6.02969e-06 Final line search alpha, max atom move = 1 6.02969e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4154 | 3.4154 | 3.4154 | 0.0 | 95.96 Neigh | 0.037959 | 0.037959 | 0.037959 | 0.0 | 1.07 Comm | 0.02807 | 0.02807 | 0.02807 | 0.0 | 0.79 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.02 Other | | 0.07688 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 42 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 : 1779904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779904 -13.476215 -13.476215 -15.395527 -3.0578908 1.6465166 -44.775208 -13.476215 0 1780000 -13.477532 -13.477532 -0.39361574 -0.021561155 -0.54458214 -0.61470393 -13.477532 0 1780100 -13.477547 -13.477547 -0.045721154 -0.051051593 -0.035602687 -0.050509181 -13.477547 0 1780200 -13.477547 -13.477547 0.021346932 0.11810138 -0.020473589 -0.033586998 -13.477547 0 1780300 -13.477548 -13.477548 0.012513376 0.01237487 0.0049721945 0.020193064 -13.477548 0 1780400 -13.477548 -13.477548 -0.010828115 -0.014099774 -0.008265406 -0.010119166 -13.477548 0 1780500 -13.477548 -13.477548 0.003088763 0.0062182919 0.0017025734 0.0013454237 -13.477548 0 1780600 -13.477548 -13.477548 -0.00047640327 -0.0011689357 -0.00016584498 -9.4429152e-05 -13.477548 0 1780700 -13.477548 -13.477548 -3.5964279e-05 -1.7343547e-05 -4.1510184e-05 -4.9039106e-05 -13.477548 0 1780800 -13.477548 -13.477548 1.2188298e-05 6.047234e-05 1.5539685e-05 -3.9447132e-05 -13.477548 0 1780900 -13.477548 -13.477548 9.4027117e-07 5.0581817e-07 9.341486e-07 1.3808467e-06 -13.477548 0 1780967 -13.477548 -13.477548 6.4960745e-10 7.3419899e-10 2.3112898e-10 9.8349439e-10 -13.477548 0 Loop time of 6.89523 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4762146684 -13.4775475382 -13.4775475382 Force two-norm initial, final = 0.148681 6.40711e-11 Force max component initial, final = 0.14529 1.30662e-11 Final line search alpha, max atom move = 0.5 6.53309e-12 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6564 | 6.6564 | 6.6564 | 0.0 | 96.54 Neigh | 0.035869 | 0.035869 | 0.035869 | 0.0 | 0.52 Comm | 0.052426 | 0.052426 | 0.052426 | 0.0 | 0.76 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.02 Other | | 0.1491 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1780967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780967 -13.486915 -13.486915 -14.563347 -5.0631995 3.0247336 -41.651574 -13.486915 0 1781000 -13.487975 -13.487975 -0.3167113 -2.1524487 6.0786588 -4.8763441 -13.487975 0 1781100 -13.488078 -13.488078 -1.8982696 -2.9722521 -0.98178298 -1.7407738 -13.488078 0 1781200 -13.488082 -13.488082 0.032840787 0.019205573 0.14402859 -0.064711807 -13.488082 0 1781300 -13.488082 -13.488082 -0.034743629 0.0024957876 -0.031909442 -0.074817233 -13.488082 0 1781400 -13.488082 -13.488082 -0.0050276923 -0.023766243 -0.0017371421 0.010420309 -13.488082 0 1781500 -13.488082 -13.488082 -0.013147247 -0.017489134 -0.010802304 -0.011150305 -13.488082 0 1781600 -13.488082 -13.488082 -0.00087955303 -0.0011068682 -0.00035000439 -0.0011817865 -13.488082 0 Loop time of 4.19144 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4869149511 -13.4880823834 -13.4880823834 Force two-norm initial, final = 0.139249 5.83018e-06 Force max component initial, final = 0.135071 3.83281e-06 Final line search alpha, max atom move = 1 3.83281e-06 Iterations, force evaluations = 633 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0188 | 4.0188 | 4.0188 | 0.0 | 95.88 Neigh | 0.04792 | 0.04792 | 0.04792 | 0.0 | 1.14 Comm | 0.033454 | 0.033454 | 0.033454 | 0.0 | 0.80 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.02 Other | | 0.09042 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48309 ave 48309 max 48309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48309 Ave neighs/atom = 416.457 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781600 -13.496054 -13.496054 -12.244676 -7.3787275 5.0363482 -34.391648 -13.496054 0 1781700 -13.496847 -13.496847 -0.23976194 -1.2385814 0.0016953911 0.5176002 -13.496847 0 1781800 -13.496854 -13.496854 0.023699313 0.015111472 0.15940398 -0.10341751 -13.496854 0 1781900 -13.496854 -13.496854 0.015636626 0.042407296 -0.008322351 0.012824934 -13.496854 0 1782000 -13.496854 -13.496854 -0.0024284027 -0.00092819026 -0.00219688 -0.0041601379 -13.496854 0 1782100 -13.496854 -13.496854 -0.00012557536 -1.70949e-05 -0.00054485004 0.00018521886 -13.496854 0 1782141 -13.496854 -13.496854 -5.2973051e-06 -5.2504442e-05 1.0068059e-05 2.6544468e-05 -13.496854 0 Loop time of 3.52365 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4960541091 -13.4968541792 -13.4968541792 Force two-norm initial, final = 0.117528 3.38085e-07 Force max component initial, final = 0.111467 1.70098e-07 Final line search alpha, max atom move = 1 1.70098e-07 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3781 | 3.3781 | 3.3781 | 0.0 | 95.87 Neigh | 0.039892 | 0.039892 | 0.039892 | 0.0 | 1.13 Comm | 0.028375 | 0.028375 | 0.028375 | 0.0 | 0.81 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.02 Other | | 0.07656 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 Neighbor list builds = 46 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 : 1782141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782141 -13.502284 -13.502284 -8.1812966 -9.3379323 7.4073536 -22.613311 -13.502284 0 1782200 -13.502622 -13.502622 0.76176663 0.1187992 0.50482452 1.6616762 -13.502622 0 1782300 -13.502629 -13.502629 0.23098377 0.094914625 0.072164908 0.52587178 -13.502629 0 1782400 -13.50263 -13.50263 0.08362518 0.055159398 0.0068844533 0.18883169 -13.50263 0 1782500 -13.50263 -13.50263 0.12184192 0.18224938 0.10755127 0.075725106 -13.50263 0 1782600 -13.50263 -13.50263 0.00081345343 0.0019381089 0.0033133756 -0.0028111242 -13.50263 0 1782700 -13.50263 -13.50263 0.00015061207 -2.1861709e-05 0.00011493876 0.00035875917 -13.50263 0 1782800 -13.50263 -13.50263 -0.00022353036 -0.00021946274 -0.00012902351 -0.00032210483 -13.50263 0 1782847 -13.50263 -13.50263 -3.2683382e-09 -1.2919583e-07 6.8885853e-08 5.0504958e-08 -13.50263 0 Loop time of 4.55886 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5022841879 -13.5026300474 -13.5026300474 Force two-norm initial, final = 0.0842975 1.63448e-08 Force max component initial, final = 0.0732602 3.57039e-09 Final line search alpha, max atom move = 0.5 1.78519e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4085 | 4.4085 | 4.4085 | 0.0 | 96.70 Neigh | 0.014773 | 0.014773 | 0.014773 | 0.0 | 0.32 Comm | 0.034514 | 0.034514 | 0.034514 | 0.0 | 0.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.02 Other | | 0.1002 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782847 -13.504697 -13.504697 -3.615598 -11.10859 9.3883633 -9.1265673 -13.504697 0 1782900 -13.504752 -13.504752 -0.0016346485 -0.06524809 0.10472945 -0.04438531 -13.504752 0 1783000 -13.504753 -13.504753 0.0091394422 -0.041918992 -0.018185742 0.08752306 -13.504753 0 1783100 -13.504753 -13.504753 -0.0018119413 -0.038558137 0.0043295115 0.028792801 -13.504753 0 1783200 -13.504753 -13.504753 0.0028881536 -0.017664632 0.043398036 -0.017068944 -13.504753 0 1783300 -13.504753 -13.504753 -0.0047305823 -0.0026656956 -0.0051908256 -0.0063352256 -13.504753 0 1783400 -13.504753 -13.504753 -0.0048311592 -0.0058673291 -0.0030581093 -0.0055680392 -13.504753 0 1783500 -13.504753 -13.504753 -0.0021270041 -0.0016722656 -0.0016081218 -0.003100625 -13.504753 0 1783556 -13.504753 -13.504753 2.4499842e-07 2.6970056e-05 3.2661583e-05 -5.8896643e-05 -13.504753 0 Loop time of 4.61584 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5046971481 -13.5047533854 -13.5047533854 Force two-norm initial, final = 0.0559305 3.86076e-07 Force max component initial, final = 0.0359788 1.90761e-07 Final line search alpha, max atom move = 0.5 9.53805e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4764 | 4.4764 | 4.4764 | 0.0 | 96.98 Neigh | 0.0040586 | 0.0040586 | 0.0040586 | 0.0 | 0.09 Comm | 0.033986 | 0.033986 | 0.033986 | 0.0 | 0.74 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.02 Other | | 0.1005 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783556 -13.503502 -13.503502 1.8536058 -10.574753 10.850992 5.2845791 -13.503502 0 1783600 -13.503527 -13.503527 0.22542036 0.76212456 0.045832114 -0.13169559 -13.503527 0 1783700 -13.503528 -13.503528 -0.14285092 -0.23862616 -0.1120248 -0.077901787 -13.503528 0 1783800 -13.503528 -13.503528 0.036766872 0.041897194 -0.014256277 0.082659698 -13.503528 0 1783900 -13.503528 -13.503528 0.01764444 0.03340584 0.013748048 0.0057794297 -13.503528 0 1784000 -13.503528 -13.503528 -0.023054477 -0.027069846 -0.022003253 -0.020090332 -13.503528 0 1784100 -13.503528 -13.503528 -0.0061771096 -0.010216183 -0.0019215764 -0.0063935696 -13.503528 0 1784200 -13.503528 -13.503528 0.00010451659 -0.0012405747 0.0012307382 0.00032338628 -13.503528 0 1784300 -13.503528 -13.503528 -6.5131832e-05 -0.00042146202 5.5219254e-05 0.00017084727 -13.503528 0 1784400 -13.503528 -13.503528 4.5319512e-05 -0.00013967361 -0.00013461495 0.0004102471 -13.503528 0 1784500 -13.503528 -13.503528 3.9945656e-05 2.812561e-06 2.6466373e-05 9.0558033e-05 -13.503528 0 1784589 -13.503528 -13.503528 1.4631089e-07 -1.1527684e-06 6.0020536e-07 9.9149572e-07 -13.503528 0 Loop time of 6.73199 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5035021668 -13.5035277501 -13.5035277501 Force two-norm initial, final = 0.0520976 7.63179e-09 Force max component initial, final = 0.0351404 3.73435e-09 Final line search alpha, max atom move = 1 3.73435e-09 Iterations, force evaluations = 1033 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5271 | 6.5271 | 6.5271 | 0.0 | 96.96 Neigh | 0.0055101 | 0.0055101 | 0.0055101 | 0.0 | 0.08 Comm | 0.049645 | 0.049645 | 0.049645 | 0.0 | 0.74 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.02 Other | | 0.1483 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784589 -13.506296 -13.506296 -4.3555232 -0.85234801 -0.64341155 -11.57081 -13.506296 0 1784600 -13.506365 -13.506365 0.37125121 0.35917378 0.36953589 0.38504396 -13.506365 0 1784700 -13.506381 -13.506381 -0.053843581 -0.047450995 -0.20838643 0.094306677 -13.506381 0 1784800 -13.506381 -13.506381 -0.0087131773 0.055224105 -0.040436506 -0.040927131 -13.506381 0 1784900 -13.506381 -13.506381 0.029571669 0.067848516 -0.047530124 0.068396615 -13.506381 0 1785000 -13.506382 -13.506382 0.0036507284 0.0067245331 0.0069789532 -0.0027513012 -13.506382 0 1785100 -13.506382 -13.506382 -2.0453663e-05 0.0064920118 0.006504288 -0.013057661 -13.506382 0 1785200 -13.506382 -13.506382 -0.004481622 -0.001572551 -0.0019848921 -0.0098874227 -13.506382 0 1785300 -13.506382 -13.506382 -0.00034589446 0.00051972235 0.00050371282 -0.0020611186 -13.506382 0 1785400 -13.506382 -13.506382 -0.0013866855 -0.0047414742 -0.00056349985 0.0011449177 -13.506382 0 1785500 -13.506382 -13.506382 -0.00039785473 0.00052090269 -0.0010784799 -0.00063598697 -13.506382 0 1785600 -13.506382 -13.506382 -0.000418465 -0.0011886567 0.00033420458 -0.00040094287 -13.506382 0 1785646 -13.506382 -13.506382 -4.2789529e-06 -2.1707668e-06 2.7339418e-06 -1.3400034e-05 -13.506382 0 Loop time of 6.82826 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5062960062 -13.5063815391 -13.5063815391 Force two-norm initial, final = 0.0384717 6.33332e-07 Force max component initial, final = 0.0374736 1.34471e-07 Final line search alpha, max atom move = 0.5 6.72356e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6195 | 6.6195 | 6.6195 | 0.0 | 96.94 Neigh | 0.007602 | 0.007602 | 0.007602 | 0.0 | 0.11 Comm | 0.050691 | 0.050691 | 0.050691 | 0.0 | 0.74 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.02 Other | | 0.149 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 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 : 1785646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785646 -13.503183 -13.503183 5.2096751 -9.9524032 12.069344 13.512084 -13.503183 0 1785700 -13.503292 -13.503292 0.13673449 0.26757818 0.20297084 -0.06034555 -13.503292 0 1785800 -13.503296 -13.503296 0.024440945 -0.027998769 0.059279826 0.042041779 -13.503296 0 1785900 -13.503296 -13.503296 -0.038843497 -0.076451535 -0.020244302 -0.019834654 -13.503296 0 1786000 -13.503297 -13.503297 -0.10051659 -0.11766373 -0.097529303 -0.086356727 -13.503297 0 1786100 -13.503297 -13.503297 0.057740847 0.034459968 0.048266882 0.090495691 -13.503297 0 1786200 -13.503297 -13.503297 0.0051103807 0.0017079393 0.0038061413 0.0098170614 -13.503297 0 1786300 -13.503297 -13.503297 0.0025063759 -0.00071248486 0.0013089531 0.0069226593 -13.503297 0 1786400 -13.503297 -13.503297 -0.0011315133 -0.0013547946 -0.0019432519 -9.6493463e-05 -13.503297 0 1786500 -13.503297 -13.503297 -3.8128041e-05 -7.5122498e-05 -3.6196796e-05 -3.0648297e-06 -13.503297 0 1786600 -13.503297 -13.503297 -0.0001282858 7.3444717e-05 -0.00010101451 -0.00035728761 -13.503297 0 1786700 -13.503297 -13.503297 -2.2786815e-06 -7.5301481e-06 -5.6080536e-06 6.3021571e-06 -13.503297 0 1786708 -13.503297 -13.503297 2.9639912e-09 7.492688e-07 -1.3164761e-07 -6.0872922e-07 -13.503297 0 Loop time of 6.89723 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5031833905 -13.5032966766 -13.5032966766 Force two-norm initial, final = 0.0675673 1.00159e-08 Force max component initial, final = 0.0437547 2.42726e-09 Final line search alpha, max atom move = 0.5 1.21363e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6827 | 6.6827 | 6.6827 | 0.0 | 96.89 Neigh | 0.011179 | 0.011179 | 0.011179 | 0.0 | 0.16 Comm | 0.05121 | 0.05121 | 0.05121 | 0.0 | 0.74 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.02 Other | | 0.1508 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 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 : 1786708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786708 -13.498672 -13.498672 7.2692683 -8.8767749 11.365095 19.319484 -13.498672 0 1786800 -13.49889 -13.49889 -0.022237239 0.2094892 -0.16849557 -0.10770534 -13.49889 0 1786900 -13.49889 -13.49889 -0.0082372148 -0.032506252 0.014306432 -0.0065118248 -13.49889 0 1787000 -13.49889 -13.49889 -0.022660089 -0.0026491357 -0.082131304 0.016800174 -13.49889 0 1787100 -13.49889 -13.49889 -0.060227463 -0.039619526 -0.092155309 -0.048907554 -13.49889 0 1787200 -13.49889 -13.49889 0.0013498145 0.005217849 -0.014376917 0.013208512 -13.49889 0 1787300 -13.49889 -13.49889 0.013888403 0.019831347 0.02930341 -0.0074695493 -13.49889 0 1787400 -13.49889 -13.49889 -0.0067313203 -0.0066158785 -0.0037699527 -0.0098081297 -13.49889 0 1787444 -13.49889 -13.49889 5.9086648e-06 1.6880312e-06 8.4036366e-06 7.6343266e-06 -13.49889 0 Loop time of 4.76716 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4986720378 -13.4988903511 -13.4988903511 Force two-norm initial, final = 0.0791991 4.00146e-07 Force max component initial, final = 0.0625698 6.5657e-08 Final line search alpha, max atom move = 0.5 3.28285e-08 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6038 | 4.6038 | 4.6038 | 0.0 | 96.57 Neigh | 0.021409 | 0.021409 | 0.021409 | 0.0 | 0.45 Comm | 0.036541 | 0.036541 | 0.036541 | 0.0 | 0.77 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.02 Other | | 0.1045 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 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 : 1787444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787444 -13.493924 -13.493924 7.8644823 -7.259977 10.12936 20.724063 -13.493924 0 1787500 -13.494165 -13.494165 -0.14928269 -0.1192658 -0.21051595 -0.11806634 -13.494165 0 1787600 -13.494171 -13.494171 -0.013816136 -0.02217365 0.043725143 -0.0629999 -13.494171 0 1787700 -13.494172 -13.494172 0.020100966 0.0099836252 0.010572856 0.039746415 -13.494172 0 1787800 -13.494172 -13.494172 -0.0082443661 -0.0082464822 -0.0081597836 -0.0083268326 -13.494172 0 1787900 -13.494172 -13.494172 0.0015212233 0.0019869936 0.0021862284 0.0003904478 -13.494172 0 1788000 -13.494172 -13.494172 -0.00018463538 -0.00035689171 0.00095427055 -0.001151285 -13.494172 0 1788100 -13.494172 -13.494172 -0.00019495171 -0.0001708695 -0.00013883455 -0.00027515108 -13.494172 0 1788163 -13.494172 -13.494172 1.1388578e-07 -4.9000824e-05 2.9480688e-05 1.9861794e-05 -13.494172 0 Loop time of 4.77284 on 1 procs for 719 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4939244274 -13.4941722755 -13.4941722755 Force two-norm initial, final = 0.0796264 2.18495e-07 Force max component initial, final = 0.0671331 1.58794e-07 Final line search alpha, max atom move = 0.5 7.93971e-08 Iterations, force evaluations = 719 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6125 | 4.6125 | 4.6125 | 0.0 | 96.64 Neigh | 0.02039 | 0.02039 | 0.02039 | 0.0 | 0.43 Comm | 0.035588 | 0.035588 | 0.035588 | 0.0 | 0.75 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.02 Other | | 0.1034 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48321 ave 48321 max 48321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48321 Ave neighs/atom = 416.56 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 : 1788163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788163 -13.489621 -13.489621 7.1088403 -5.7869657 8.1190654 18.994421 -13.489621 0 1788200 -13.489816 -13.489816 -0.41591748 -0.62506655 1.6582448 -2.2809307 -13.489816 0 1788300 -13.489826 -13.489826 0.52424413 0.17988141 0.68317275 0.70967821 -13.489826 0 1788400 -13.489829 -13.489829 -0.22756775 -0.18925223 -0.25698145 -0.23646957 -13.489829 0 1788500 -13.489829 -13.489829 -0.014944745 -0.013771838 -0.017275134 -0.013787264 -13.489829 0 1788600 -13.489829 -13.489829 -0.010225964 -0.0065185974 -0.021947146 -0.0022121499 -13.489829 0 1788700 -13.489829 -13.489829 -0.0019104708 -0.0049938964 0.0079246112 -0.0086621274 -13.489829 0 1788800 -13.489829 -13.489829 0.0042670399 0.0083493079 0.0049293863 -0.00047757452 -13.489829 0 1788900 -13.489829 -13.489829 0.0013259653 0.0011943777 0.0023424655 0.00044105261 -13.489829 0 1789000 -13.489829 -13.489829 0.0017771531 0.0014047707 0.00017247927 0.0037542095 -13.489829 0 1789100 -13.489829 -13.489829 -0.00027938011 0.00061558495 0.00036865673 -0.001822382 -13.489829 0 1789200 -13.489829 -13.489829 0.00068682682 0.00050645095 0.00047156836 0.0010824611 -13.489829 0 1789300 -13.489829 -13.489829 6.0702195e-05 -4.441063e-05 0.00019936701 2.7150207e-05 -13.489829 0 1789400 -13.489829 -13.489829 0.00012532712 0.00035774795 -3.9878096e-05 5.8111503e-05 -13.489829 0 1789500 -13.489829 -13.489829 0.00023854383 0.00016536979 0.0001682624 0.00038199931 -13.489829 0 1789600 -13.489829 -13.489829 7.5448157e-05 9.1405454e-05 9.3961749e-05 4.0977267e-05 -13.489829 0 1789700 -13.489829 -13.489829 -4.6165838e-06 -1.4700418e-05 1.6972571e-05 -1.6121905e-05 -13.489829 0 1789800 -13.489829 -13.489829 -3.4835154e-05 -3.807236e-05 5.0384703e-05 -0.00011681781 -13.489829 0 1789900 -13.489829 -13.489829 -8.1299979e-06 1.4231703e-05 -1.9092184e-05 -1.9529513e-05 -13.489829 0 1789922 -13.489829 -13.489829 1.1786489e-09 3.1122273e-07 5.3847007e-08 -3.6153379e-07 -13.489829 0 Loop time of 11.4855 on 1 procs for 1759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4896207189 -13.4898287575 -13.4898287575 Force two-norm initial, final = 0.0707302 2.83476e-08 Force max component initial, final = 0.0615446 7.0703e-09 Final line search alpha, max atom move = 0.5 3.53515e-09 Iterations, force evaluations = 1759 3514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.136 | 11.136 | 11.136 | 0.0 | 96.96 Neigh | 0.012926 | 0.012926 | 0.012926 | 0.0 | 0.11 Comm | 0.083891 | 0.083891 | 0.083891 | 0.0 | 0.73 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 0.02 Other | | 0.2501 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 1789922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789922 -13.486145 -13.486145 6.0511216 -4.0449389 6.4350932 15.76321 -13.486145 0 1790000 -13.486284 -13.486284 -0.13327217 -0.11111967 -0.38689726 0.098200432 -13.486284 0 1790100 -13.486285 -13.486285 -0.14564628 0.029933223 -0.20670779 -0.26016428 -13.486285 0 1790200 -13.486286 -13.486286 -0.064095229 -0.063282443 -0.083564593 -0.04543865 -13.486286 0 1790300 -13.486286 -13.486286 -0.2169367 -0.27029174 -0.22728452 -0.15323384 -13.486286 0 1790400 -13.486287 -13.486287 -0.0047194756 -0.017308407 -0.0040201693 0.0071701491 -13.486287 0 1790500 -13.486287 -13.486287 0.0058754342 -0.0035873925 0.0049066131 0.016307082 -13.486287 0 1790600 -13.486287 -13.486287 0.012335833 0.017858915 0.0098828805 0.0092657046 -13.486287 0 1790700 -13.486287 -13.486287 0.0015973726 0.0052841465 0.002219858 -0.0027118867 -13.486287 0 1790800 -13.486287 -13.486287 -0.0001678278 0.00012829721 -4.1576205e-05 -0.00059020441 -13.486287 0 1790824 -13.486287 -13.486287 -0.0016291603 -0.0029499869 -0.0023336048 0.00039611079 -13.486287 0 Loop time of 5.79487 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4861453279 -13.4862866196 -13.4862866196 Force two-norm initial, final = 0.0577089 1.23037e-05 Force max component initial, final = 0.0510861 9.56295e-06 Final line search alpha, max atom move = 1 9.56295e-06 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6091 | 5.6091 | 5.6091 | 0.0 | 96.79 Neigh | 0.012724 | 0.012724 | 0.012724 | 0.0 | 0.22 Comm | 0.04355 | 0.04355 | 0.04355 | 0.0 | 0.75 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.02 Other | | 0.1282 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 1790824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790824 -13.483705 -13.483705 4.1735072 -2.6637508 4.1451736 11.039099 -13.483705 0 1790900 -13.483775 -13.483775 -0.021178904 0.025300871 -0.068384249 -0.020453333 -13.483775 0 1791000 -13.483775 -13.483775 0.02884495 0.085318314 0.02756316 -0.026346624 -13.483775 0 1791100 -13.483775 -13.483775 -0.038610764 -0.011023618 -0.047316903 -0.057491771 -13.483775 0 1791200 -13.483775 -13.483775 0.00038903187 -0.0032806177 -0.0011180267 0.00556574 -13.483775 0 1791300 -13.483775 -13.483775 0.010263665 0.011357539 0.0077336864 0.011699768 -13.483775 0 1791400 -13.483775 -13.483775 0.00039345502 0.0012228174 0.00033352049 -0.00037597283 -13.483775 0 1791500 -13.483775 -13.483775 -0.00012502095 -4.7759852e-05 -0.00013839747 -0.00018890555 -13.483775 0 1791545 -13.483775 -13.483775 6.3622074e-08 -3.1778807e-06 2.4446641e-05 -2.1077894e-05 -13.483775 0 Loop time of 4.71881 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4837048496 -13.4837752249 -13.4837752249 Force two-norm initial, final = 0.0398981 1.30925e-07 Force max component initial, final = 0.0357829 7.92519e-08 Final line search alpha, max atom move = 0.5 3.96259e-08 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5687 | 4.5687 | 4.5687 | 0.0 | 96.82 Neigh | 0.010069 | 0.010069 | 0.010069 | 0.0 | 0.21 Comm | 0.035193 | 0.035193 | 0.035193 | 0.0 | 0.75 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.02 Other | | 0.1038 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48321 ave 48321 max 48321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48321 Ave neighs/atom = 416.56 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 : 1791545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791545 -13.482387 -13.482387 2.1585418 -1.6650993 2.1802526 5.9604721 -13.482387 0 1791600 -13.482407 -13.482407 -0.01995397 0.023129077 -0.026757076 -0.056233911 -13.482407 0 1791700 -13.482408 -13.482408 -0.069076688 -0.031365789 -0.10176054 -0.074103732 -13.482408 0 1791800 -13.482408 -13.482408 -0.0071251258 -0.010027371 -0.029274872 0.017926866 -13.482408 0 1791900 -13.482408 -13.482408 0.0027302681 0.0026029125 0.002751555 0.0028363368 -13.482408 0 1792000 -13.482408 -13.482408 0.0025506136 0.0034731604 0.00088527211 0.0032934084 -13.482408 0 1792100 -13.482408 -13.482408 -0.0059985904 -0.0084714936 -0.0057015173 -0.0038227604 -13.482408 0 1792200 -13.482408 -13.482408 -0.00012245833 -0.0020043318 -0.00056657004 0.0022035269 -13.482408 0 1792300 -13.482408 -13.482408 -0.0022573959 -0.0026426589 -0.002859171 -0.0012703577 -13.482408 0 1792400 -13.482408 -13.482408 -3.3676525e-05 -3.1444177e-05 -2.9715964e-05 -3.9869434e-05 -13.482408 0 1792500 -13.482408 -13.482408 -1.0971907e-06 6.9877915e-07 3.8199069e-06 -7.8102581e-06 -13.482408 0 1792600 -13.482408 -13.482408 2.7636183e-09 4.032455e-08 -2.5001241e-08 -7.0324537e-09 -13.482408 0 1792606 -13.482408 -13.482408 -1.8864788e-10 2.1794121e-09 -1.0730986e-09 -1.6722572e-09 -13.482408 0 Loop time of 6.90901 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4823867385 -13.4824076201 -13.4824076201 Force two-norm initial, final = 0.0216557 3.09778e-11 Force max component initial, final = 0.0193233 7.0661e-12 Final line search alpha, max atom move = 0.5 3.53305e-12 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7009 | 6.7009 | 6.7009 | 0.0 | 96.99 Neigh | 0.0039392 | 0.0039392 | 0.0039392 | 0.0 | 0.06 Comm | 0.050831 | 0.050831 | 0.050831 | 0.0 | 0.74 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.02 Other | | 0.152 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792606 -13.482233 -13.482233 0.22991539 -0.32449373 0.2614975 0.75274241 -13.482233 0 1792700 -13.482234 -13.482234 0.0041630889 -0.0037834418 0.0085345382 0.0077381703 -13.482234 0 1792800 -13.482234 -13.482234 0.00037471511 0.0012729879 -0.0015927855 0.0014439429 -13.482234 0 1792900 -13.482234 -13.482234 7.327075e-05 0.00024417052 0.00027231738 -0.00029667565 -13.482234 0 1792961 -13.482234 -13.482234 1.8159803e-08 -2.4871191e-07 -1.0271765e-06 1.3303678e-06 -13.482234 0 Loop time of 2.34796 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4822332492 -13.4822336247 -13.4822336247 Force two-norm initial, final = 0.00284382 7.6993e-08 Force max component initial, final = 0.00244049 1.79553e-08 Final line search alpha, max atom move = 0.5 8.97766e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2791 | 2.2791 | 2.2791 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017054 | 0.017054 | 0.017054 | 0.0 | 0.73 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.02 Other | | 0.05133 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792961 -13.483249 -13.483249 -1.6313381 1.0168708 -1.5777032 -4.3331821 -13.483249 0 1793000 -13.48326 -13.48326 -0.090310093 -0.11987504 -0.12423241 -0.026822824 -13.48326 0 1793100 -13.48326 -13.48326 -0.056540434 -0.068971785 -0.06161404 -0.039035477 -13.48326 0 1793200 -13.48326 -13.48326 -0.032634662 -0.049114448 0.036184526 -0.084974065 -13.48326 0 1793300 -13.48326 -13.48326 -0.027759766 -0.021772799 -0.0032015819 -0.058304918 -13.48326 0 1793400 -13.48326 -13.48326 0.009528017 -0.019182407 0.012883075 0.034883382 -13.48326 0 1793500 -13.48326 -13.48326 -0.0009561899 0.00816116 -0.0095897882 -0.0014399415 -13.48326 0 1793600 -13.48326 -13.48326 -0.00081387494 -0.0042046325 0.0059236892 -0.0041606815 -13.48326 0 1793700 -13.48326 -13.48326 0.0016327039 -0.0019442333 0.00021486801 0.0066274771 -13.48326 0 1793800 -13.48326 -13.48326 0.001424534 0.00047064027 0.00075121394 0.0030517477 -13.48326 0 1793900 -13.48326 -13.48326 0.00057066429 0.00036977345 0.00038334904 0.00095887039 -13.48326 0 1794000 -13.48326 -13.48326 0.00059626155 0.00050414538 0.00043122641 0.00085341287 -13.48326 0 1794100 -13.48326 -13.48326 5.3172549e-05 -8.5331866e-06 1.423973e-06 0.00016662686 -13.48326 0 1794200 -13.48326 -13.48326 7.2810034e-06 7.5011482e-07 -8.2056106e-06 2.9298506e-05 -13.48326 0 1794300 -13.48326 -13.48326 2.7403264e-06 -1.235039e-05 3.7153416e-06 1.6856028e-05 -13.48326 0 1794369 -13.48326 -13.48326 -1.2332114e-07 -1.1750339e-07 -8.7213404e-08 -1.6524662e-07 -13.48326 0 Loop time of 9.30705 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4832492364 -13.483260289 -13.483260289 Force two-norm initial, final = 0.0155797 2.14794e-08 Force max component initial, final = 0.0140488 4.7438e-09 Final line search alpha, max atom move = 0.5 2.3719e-09 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0301 | 9.0301 | 9.0301 | 0.0 | 97.02 Neigh | 0.0023263 | 0.0023263 | 0.0023263 | 0.0 | 0.02 Comm | 0.068299 | 0.068299 | 0.068299 | 0.0 | 0.73 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.02 Other | | 0.2045 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 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 : 1794369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794369 -13.485411 -13.485411 -3.2853975 2.5318863 -3.3401806 -9.0478983 -13.485411 0 1794400 -13.485458 -13.485458 -0.10406088 -0.052212019 -0.061352614 -0.19861802 -13.485458 0 1794500 -13.485461 -13.485461 -0.088930853 -0.046145471 -0.076087788 -0.1445593 -13.485461 0 1794600 -13.485461 -13.485461 -0.0022296132 -0.011207589 -0.0028842581 0.0074030077 -13.485461 0 1794700 -13.485461 -13.485461 0.011493302 0.0057578094 0.023011315 0.0057107811 -13.485461 0 1794800 -13.485461 -13.485461 -0.0021512222 -0.0027073912 -0.0017015468 -0.0020447287 -13.485461 0 1794900 -13.485461 -13.485461 7.0959521e-07 1.7010066e-06 1.1015286e-06 -6.7374958e-07 -13.485461 0 1794962 -13.485461 -13.485461 -1.1665524e-07 -6.9265152e-08 -1.3191255e-07 -1.4878801e-07 -13.485461 0 Loop time of 3.85447 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.485410996 -13.4854611993 -13.4854611993 Force two-norm initial, final = 0.0329027 7.07048e-10 Force max component initial, final = 0.0293331 4.82376e-10 Final line search alpha, max atom move = 1 4.82376e-10 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7296 | 3.7296 | 3.7296 | 0.0 | 96.76 Neigh | 0.010317 | 0.010317 | 0.010317 | 0.0 | 0.27 Comm | 0.02911 | 0.02911 | 0.02911 | 0.0 | 0.76 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.02 Other | | 0.08466 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 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 : 1794962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794962 -13.488631 -13.488631 -4.9864986 3.5210896 -5.1116206 -13.368965 -13.488631 0 1795000 -13.488735 -13.488735 -0.060447234 0.16861877 -0.15277315 -0.19718732 -13.488735 0 1795100 -13.48874 -13.48874 -0.056600772 -0.28148312 0.22328123 -0.11160043 -13.48874 0 1795200 -13.488741 -13.488741 0.10597323 0.055864408 0.12639358 0.13566169 -13.488741 0 1795300 -13.488741 -13.488741 -0.05250851 -0.12727214 -0.058868601 0.028615208 -13.488741 0 1795400 -13.488742 -13.488742 0.0014020959 0.018560378 -0.0013837112 -0.012970379 -13.488742 0 1795500 -13.488742 -13.488742 -0.012970565 -0.033838902 -0.0074547226 0.0023819286 -13.488742 0 1795600 -13.488742 -13.488742 -0.036751498 -0.041231713 -0.01927187 -0.049750913 -13.488742 0 1795700 -13.488742 -13.488742 0.014867713 0.0054777779 0.016118746 0.023006614 -13.488742 0 1795800 -13.488742 -13.488742 9.6903196e-05 0.00014922202 9.675124e-05 4.4736327e-05 -13.488742 0 1795900 -13.488742 -13.488742 2.3671185e-05 0.00010652214 -2.1961102e-06 -3.3312475e-05 -13.488742 0 1796000 -13.488742 -13.488742 2.1381801e-10 1.682992e-08 5.2275738e-09 -2.141604e-08 -13.488742 0 1796100 -13.488742 -13.488742 -7.9484411e-08 1.0583359e-10 -2.12698e-07 -2.5861067e-08 -13.488742 0 1796200 -13.488742 -13.488742 -2.0047333e-09 -1.5234156e-09 -2.2497747e-09 -2.2410096e-09 -13.488742 0 1796251 -13.488742 -13.488742 6.5568501e-11 -1.1794787e-10 4.9894701e-11 2.6475867e-10 -13.488742 0 Loop time of 8.40645 on 1 procs for 1289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4886306525 -13.4887418169 -13.4887418169 Force two-norm initial, final = 0.0486305 1.63389e-12 Force max component initial, final = 0.043337 8.58269e-13 Final line search alpha, max atom move = 1 8.58269e-13 Iterations, force evaluations = 1289 2577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1444 | 8.1444 | 8.1444 | 0.0 | 96.88 Neigh | 0.015326 | 0.015326 | 0.015326 | 0.0 | 0.18 Comm | 0.061797 | 0.061797 | 0.061797 | 0.0 | 0.74 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.02 Other | | 0.1832 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 17 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 : 1796251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796251 -13.492734 -13.492734 -6.2151807 4.7241058 -6.8231713 -16.546477 -13.492734 0 1796300 -13.492905 -13.492905 0.67261337 0.72721103 0.0755664 1.2150627 -13.492905 0 1796400 -13.492912 -13.492912 -0.089343917 0.061610991 -0.20246398 -0.12717876 -13.492912 0 1796500 -13.492912 -13.492912 -0.013924779 -0.034941128 -0.05227411 0.045440901 -13.492912 0 1796600 -13.492912 -13.492912 -0.0038811994 -0.00092978513 -0.005260852 -0.005452961 -13.492912 0 1796700 -13.492912 -13.492912 0.00034763538 -0.00025331446 0.00089775762 0.00039846296 -13.492912 0 1796800 -13.492912 -13.492912 -0.00025169658 8.4758328e-05 -0.0004796855 -0.00036016257 -13.492912 0 1796870 -13.492912 -13.492912 -7.1703673e-05 -5.5359309e-05 -9.043849e-05 -6.9313219e-05 -13.492912 0 Loop time of 3.99767 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4927335025 -13.4929121068 -13.4929121068 Force two-norm initial, final = 0.0610691 4.10799e-07 Force max component initial, final = 0.053628 2.9307e-07 Final line search alpha, max atom move = 1 2.9307e-07 Iterations, force evaluations = 619 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8606 | 3.8606 | 3.8606 | 0.0 | 96.57 Neigh | 0.019701 | 0.019701 | 0.019701 | 0.0 | 0.49 Comm | 0.030109 | 0.030109 | 0.030109 | 0.0 | 0.75 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.00 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.02 Other | | 0.08647 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 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 : 1796870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796870 -13.497394 -13.497394 -6.9691486 6.238504 -8.4830951 -18.662855 -13.497394 0 1796900 -13.497597 -13.497597 -0.74178902 0.32079473 -1.7666114 -0.77955043 -13.497597 0 1797000 -13.49762 -13.49762 0.11030912 0.087133416 0.12856933 0.1152246 -13.49762 0 1797100 -13.49762 -13.49762 0.0023975996 0.0029702405 0.054045775 -0.049823216 -13.49762 0 1797200 -13.49762 -13.49762 -0.07732082 -0.057088496 -0.13113508 -0.043738886 -13.49762 0 1797300 -13.49762 -13.49762 0.00050868761 5.9988123e-05 -0.00075290168 0.0022189764 -13.49762 0 1797400 -13.49762 -13.49762 -2.358381e-05 -9.3108466e-05 8.5721308e-06 1.3784905e-05 -13.49762 0 1797500 -13.49762 -13.49762 -4.9699768e-07 6.758133e-06 -7.6545056e-06 -5.9462045e-07 -13.49762 0 1797600 -13.49762 -13.49762 -1.6985831e-06 -2.5325778e-06 -4.6529233e-07 -2.097879e-06 -13.49762 0 1797630 -13.49762 -13.49762 7.1032803e-08 1.7495658e-07 7.8219333e-08 -4.0077505e-08 -13.49762 0 Loop time of 4.93062 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4973944683 -13.4976201654 -13.4976201654 Force two-norm initial, final = 0.0706059 8.00509e-10 Force max component initial, final = 0.0604745 5.66714e-10 Final line search alpha, max atom move = 0.5 2.83357e-10 Iterations, force evaluations = 760 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7651 | 4.7651 | 4.7651 | 0.0 | 96.64 Neigh | 0.019559 | 0.019559 | 0.019559 | 0.0 | 0.40 Comm | 0.037519 | 0.037519 | 0.037519 | 0.0 | 0.76 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.02 Other | | 0.1074 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 1797630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797630 -13.502043 -13.502043 -6.8185934 7.7393757 -9.9218153 -18.27334 -13.502043 0 1797700 -13.502259 -13.502259 0.42002928 0.47652957 0.16205343 0.62150485 -13.502259 0 1797800 -13.502265 -13.502265 0.068159949 0.26229303 -0.13632428 0.078511092 -13.502265 0 1797900 -13.502265 -13.502265 0.018111131 -0.0084270668 0.093041577 -0.030281118 -13.502265 0 1798000 -13.502266 -13.502266 0.020413666 0.035264492 0.024140055 0.0018364519 -13.502266 0 1798100 -13.502266 -13.502266 -0.0025978809 -0.00447409 -0.002462102 -0.00085745079 -13.502266 0 1798200 -13.502266 -13.502266 -5.6730927e-05 6.1766394e-05 -6.7274159e-05 -0.00016468502 -13.502266 0 1798300 -13.502266 -13.502266 3.2757497e-05 4.9786239e-05 4.3984567e-05 4.5016855e-06 -13.502266 0 1798341 -13.502266 -13.502266 2.3473821e-07 1.6215104e-06 4.4214341e-06 -5.3387299e-06 -13.502266 0 Loop time of 4.62817 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.502042858 -13.5022656374 -13.5022656374 Force two-norm initial, final = 0.0729775 4.4554e-08 Force max component initial, final = 0.0591988 1.72965e-08 Final line search alpha, max atom move = 0.5 8.64826e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4725 | 4.4725 | 4.4725 | 0.0 | 96.64 Neigh | 0.017581 | 0.017581 | 0.017581 | 0.0 | 0.38 Comm | 0.035299 | 0.035299 | 0.035299 | 0.0 | 0.76 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.02 Other | | 0.1018 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 19 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 : 1798341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798341 -13.505794 -13.505794 -5.5561782 9.1445282 -10.993003 -14.82006 -13.505794 0 1798400 -13.505933 -13.505933 0.045074852 0.085785104 -0.052096783 0.10153623 -13.505933 0 1798500 -13.505939 -13.505939 0.030731665 -0.034218689 0.15298884 -0.026575154 -13.505939 0 1798600 -13.505939 -13.505939 0.0084355833 0.0036868112 0.023241483 -0.0016215443 -13.505939 0 1798700 -13.505939 -13.505939 0.0058653292 0.00025666265 0.0022480011 0.015091324 -13.505939 0 1798800 -13.505939 -13.505939 0.010787709 0.027547577 0.0042576621 0.00055788938 -13.505939 0 1798900 -13.505939 -13.505939 -0.0010911775 -0.0074379298 0.0049978988 -0.00083350158 -13.505939 0 1799000 -13.505939 -13.505939 -0.0012356156 0.0083356903 -0.0077900099 -0.0042525272 -13.505939 0 1799100 -13.505939 -13.505939 0.0044579392 0.0048375805 0.0049436798 0.0035925571 -13.505939 0 1799200 -13.505939 -13.505939 -5.0916972e-05 -3.0073144e-05 -2.4335253e-05 -9.834252e-05 -13.505939 0 1799229 -13.505939 -13.505939 0.0003376691 0.00041186343 0.0003853773 0.00021576658 -13.505939 0 Loop time of 5.74575 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5057941398 -13.5059389671 -13.5059389671 Force two-norm initial, final = 0.0674592 1.95724e-06 Force max component initial, final = 0.0480007 1.33343e-06 Final line search alpha, max atom move = 1 1.33343e-06 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5606 | 5.5606 | 5.5606 | 0.0 | 96.78 Neigh | 0.015249 | 0.015249 | 0.015249 | 0.0 | 0.27 Comm | 0.04302 | 0.04302 | 0.04302 | 0.0 | 0.75 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.02 Other | | 0.1257 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 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 : 1799229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799229 -13.507417 -13.507417 -2.2550293 10.657229 -11.341936 -6.0803804 -13.507417 0 1799300 -13.50745 -13.50745 -0.0070708282 -0.0037427671 -0.0027122288 -0.014757489 -13.50745 0 1799400 -13.50745 -13.50745 0.012421886 0.011294682 0.007035749 0.018935226 -13.50745 0 1799500 -13.50745 -13.50745 -0.0023962405 0.00058189017 -0.002160126 -0.0056104857 -13.50745 0 1799600 -13.50745 -13.50745 -0.0048243308 -0.0068147789 -0.007992254 0.00033404046 -13.50745 0 1799700 -13.50745 -13.50745 0.00098212887 -9.3955669e-05 0.0019878835 0.0010524588 -13.50745 0 1799800 -13.50745 -13.50745 0.00086143588 0.00052693463 0.0015195261 0.00053784687 -13.50745 0 1799900 -13.50745 -13.50745 0.00024162933 0.00034050774 0.00025339754 0.00013098271 -13.50745 0 1799935 -13.50745 -13.50745 -1.6312514e-06 -4.9709938e-06 -2.2488166e-07 3.0212136e-07 -13.50745 0 Loop time of 4.7984 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.507416976 -13.5074498697 -13.5074498697 Force two-norm initial, final = 0.0542759 5.0794e-07 Force max component initial, final = 0.036729 1.28093e-07 Final line search alpha, max atom move = 0.5 6.40467e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.65 | 4.65 | 4.65 | 0.0 | 96.91 Neigh | 0.0063808 | 0.0063808 | 0.0063808 | 0.0 | 0.13 Comm | 0.035492 | 0.035492 | 0.035492 | 0.0 | 0.74 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.02 Other | | 0.1055 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 7 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 : 1799935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799935 -13.505654 -13.505654 2.7692492 11.7396 -10.678013 7.2461603 -13.505654 0 1800000 -13.505694 -13.505694 -0.19931818 -0.18780293 -0.21262226 -0.19752936 -13.505694 0 1800100 -13.505695 -13.505695 -0.0075538526 -0.00051540877 0.0049042874 -0.027050436 -13.505695 0 1800200 -13.505695 -13.505695 0.000245059 0.00023341852 0.00015658776 0.0003451707 -13.505695 0 1800296 -13.505695 -13.505695 8.4673549e-06 2.5853835e-05 -6.0025231e-09 -4.4576776e-07 -13.505695 0 Loop time of 2.38421 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5056538744 -13.5056948283 -13.5056948283 Force two-norm initial, final = 0.0567183 9.36105e-08 Force max component initial, final = 0.0380142 8.37046e-08 Final line search alpha, max atom move = 0.5 4.18523e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3019 | 2.3019 | 2.3019 | 0.0 | 96.55 Neigh | 0.011453 | 0.011453 | 0.011453 | 0.0 | 0.48 Comm | 0.018108 | 0.018108 | 0.018108 | 0.0 | 0.76 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.02 Other | | 0.0523 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 1800296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800296 -13.499892 -13.499892 8.9356794 11.707671 -9.0398878 24.139255 -13.499892 0 1800300 -13.499935 -13.499935 -12.355582 -17.694542 -20.800162 1.4279581 -13.499935 0 1800400 -13.500226 -13.500226 0.12676929 0.13881365 0.094001165 0.14749304 -13.500226 0 1800500 -13.500228 -13.500228 0.019994322 0.037351031 0.010636417 0.011995518 -13.500228 0 1800600 -13.500228 -13.500228 -0.0070739256 -0.02530783 -0.0097692415 0.013855294 -13.500228 0 1800700 -13.500228 -13.500228 0.0020213536 0.0063286313 0.0026682078 -0.0029327781 -13.500228 0 1800800 -13.500228 -13.500228 -0.0001072228 -2.1921015e-05 0.00014609283 -0.00044584021 -13.500228 0 1800900 -13.500228 -13.500228 -9.7922778e-06 -6.9703852e-06 -1.0242626e-05 -1.2163823e-05 -13.500228 0 1801000 -13.500228 -13.500228 1.579079e-09 2.2756762e-08 -2.5350786e-08 7.3312607e-09 -13.500228 0 1801100 -13.500228 -13.500228 -3.1673853e-08 -2.6151478e-08 -2.7371177e-08 -4.1498903e-08 -13.500228 0 1801200 -13.500228 -13.500228 3.7515097e-09 2.6165086e-09 2.0557988e-09 6.5822218e-09 -13.500228 0 1801300 -13.500228 -13.500228 -3.2554316e-09 -2.6501567e-09 -2.5889311e-09 -4.5272069e-09 -13.500228 0 1801400 -13.500228 -13.500228 -6.9001307e-10 -3.7294516e-09 1.9776097e-09 -3.1819741e-10 -13.500228 0 1801500 -13.500228 -13.500228 -1.2177788e-09 -1.078865e-09 -2.1010366e-09 -4.7343475e-10 -13.500228 0 1801507 -13.500228 -13.500228 5.9336826e-10 -5.1103008e-12 -4.9445095e-10 2.279666e-09 -13.500228 0 Loop time of 8.00271 on 1 procs for 1211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4998915832 -13.5002279923 -13.5002279923 Force two-norm initial, final = 0.0931813 1.00561e-11 Force max component initial, final = 0.078172 7.3818e-12 Final line search alpha, max atom move = 1 7.3818e-12 Iterations, force evaluations = 1211 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7426 | 7.7426 | 7.7426 | 0.0 | 96.75 Neigh | 0.023434 | 0.023434 | 0.023434 | 0.0 | 0.29 Comm | 0.060052 | 0.060052 | 0.060052 | 0.0 | 0.75 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.02 Other | | 0.175 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 1801507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801507 -13.490716 -13.490716 14.510877 10.238736 -6.8566145 40.150509 -13.490716 0 1801600 -13.491575 -13.491575 0.056635292 -0.033108824 0.14031272 0.062701977 -13.491575 0 1801700 -13.491583 -13.491583 -0.056362147 -0.0085616762 -0.18907673 0.028551965 -13.491583 0 1801800 -13.491583 -13.491583 -0.0021272895 0.050463879 -0.036050818 -0.020794929 -13.491583 0 1801900 -13.491583 -13.491583 -0.0023510179 -0.0018566672 -0.0061761451 0.00097975862 -13.491583 0 1802000 -13.491583 -13.491583 -7.3400531e-05 -6.7176863e-05 -2.3562255e-05 -0.00012946248 -13.491583 0 1802100 -13.491583 -13.491583 -3.4265676e-06 -9.6780387e-06 3.6908897e-06 -4.2925538e-06 -13.491583 0 1802103 -13.491583 -13.491583 2.391401e-05 2.5094145e-06 5.7121734e-05 1.2110881e-05 -13.491583 0 Loop time of 3.9193 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 = -13.4907163919 -13.4915829891 -13.4915829891 Force two-norm initial, final = 0.13882 2.0741e-07 Force max component initial, final = 0.130056 1.85133e-07 Final line search alpha, max atom move = 1 1.85133e-07 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7744 | 3.7744 | 3.7744 | 0.0 | 96.30 Neigh | 0.02882 | 0.02882 | 0.02882 | 0.0 | 0.74 Comm | 0.030359 | 0.030359 | 0.030359 | 0.0 | 0.77 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.02 Other | | 0.08493 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 1802103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802103 -13.479586 -13.479586 18.259692 7.8108989 -4.657045 51.625222 -13.479586 0 1802200 -13.48094 -13.48094 -0.19569963 -0.06089822 0.013385473 -0.53958614 -13.48094 0 1802300 -13.480947 -13.480947 0.21445646 0.025147351 0.17978089 0.43844114 -13.480947 0 1802400 -13.480952 -13.480952 0.0021640432 0.076673296 -0.024895706 -0.04528546 -13.480952 0 1802500 -13.480952 -13.480952 -0.00025201663 0.00060112993 -0.0018490528 0.00049187303 -13.480952 0 1802600 -13.480952 -13.480952 -0.00018481331 0.00031935905 0.00031891484 -0.0011927138 -13.480952 0 1802700 -13.480952 -13.480952 0.00018365138 0.00051907733 -1.8538412e-05 5.0415232e-05 -13.480952 0 1802800 -13.480952 -13.480952 -2.4332979e-05 -8.9883917e-05 -5.2415239e-07 1.7409133e-05 -13.480952 0 1802819 -13.480952 -13.480952 -3.4157907e-07 -4.2498038e-06 -8.1579024e-07 4.0408569e-06 -13.480952 0 Loop time of 4.67623 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4795864852 -13.4809518063 -13.4809518063 Force two-norm initial, final = 0.1735 3.62431e-07 Force max component initial, final = 0.167295 6.8718e-08 Final line search alpha, max atom move = 0.5 3.4359e-08 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5023 | 4.5023 | 4.5023 | 0.0 | 96.28 Neigh | 0.035648 | 0.035648 | 0.035648 | 0.0 | 0.76 Comm | 0.035869 | 0.035869 | 0.035869 | 0.0 | 0.77 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.02 Other | | 0.1014 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802819 -13.467989 -13.467989 20.056839 5.135531 -2.8149308 57.849916 -13.467989 0 1802900 -13.46959 -13.46959 0.56273709 -0.24926505 1.2644587 0.67301761 -13.46959 0 1803000 -13.469616 -13.469616 0.052747837 -0.010983217 0.068373053 0.10085368 -13.469616 0 1803100 -13.469616 -13.469616 0.028165325 0.010424876 0.091794584 -0.017723484 -13.469616 0 1803200 -13.469616 -13.469616 0.027078846 0.050187782 0.029308243 0.0017405124 -13.469616 0 1803300 -13.469616 -13.469616 -0.00051128329 -0.00029110293 9.8132893e-05 -0.0013408798 -13.469616 0 1803400 -13.469616 -13.469616 -8.6207526e-05 -3.539729e-05 -9.1718555e-05 -0.00013150673 -13.469616 0 1803500 -13.469616 -13.469616 -4.0984651e-05 -6.7680609e-05 -6.4891973e-05 9.6186304e-06 -13.469616 0 1803530 -13.469616 -13.469616 1.4167667e-08 -5.8810722e-07 -1.6802098e-06 2.3108201e-06 -13.469616 0 Loop time of 4.66193 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4679890273 -13.4696164101 -13.4696164101 Force two-norm initial, final = 0.192472 9.92373e-09 Force max component initial, final = 0.187569 7.49171e-09 Final line search alpha, max atom move = 0.5 3.74585e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4776 | 4.4776 | 4.4776 | 0.0 | 96.05 Neigh | 0.045066 | 0.045066 | 0.045066 | 0.0 | 0.97 Comm | 0.037007 | 0.037007 | 0.037007 | 0.0 | 0.79 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.02 Other | | 0.1013 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 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 : 1803530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803530 -13.456894 -13.456894 19.740938 2.4777334 -1.6100815 58.355162 -13.456894 0 1803600 -13.458465 -13.458465 -1.5715681 -2.2926278 -4.7460836 2.324007 -13.458465 0 1803700 -13.458515 -13.458515 0.12355456 0.22275804 0.21836997 -0.070464328 -13.458515 0 1803800 -13.458515 -13.458515 0.019292234 0.039726815 0.061922748 -0.043772861 -13.458515 0 1803900 -13.458515 -13.458515 -0.0056191597 -0.0060880063 -0.0019063586 -0.0088631143 -13.458515 0 1804000 -13.458515 -13.458515 0.00078798744 0.00056300339 0.00093731996 0.00086363896 -13.458515 0 1804100 -13.458515 -13.458515 -0.00066990272 -0.0013124859 -0.00074779065 5.0568362e-05 -13.458515 0 1804200 -13.458515 -13.458515 6.078803e-06 6.2626986e-06 1.8259332e-05 -6.2856219e-06 -13.458515 0 1804252 -13.458515 -13.458515 5.4033764e-09 2.49377e-07 1.6518418e-07 -3.9835105e-07 -13.458515 0 Loop time of 4.80734 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4568935747 -13.4585153496 -13.4585153496 Force two-norm initial, final = 0.193459 1.98056e-08 Force max component initial, final = 0.189323 4.61191e-09 Final line search alpha, max atom move = 0.5 2.30596e-09 Iterations, force evaluations = 722 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6231 | 4.6231 | 4.6231 | 0.0 | 96.17 Neigh | 0.041055 | 0.041055 | 0.041055 | 0.0 | 0.85 Comm | 0.037607 | 0.037607 | 0.037607 | 0.0 | 0.78 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.02 Other | | 0.1046 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 43 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 : 1804252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804252 -13.446775 -13.446775 18.456335 0.49706594 -0.76924732 55.641185 -13.446775 0 1804300 -13.448185 -13.448185 -0.10584919 -0.0021397205 -0.33614002 0.020732176 -13.448185 0 1804400 -13.448225 -13.448225 0.072106988 -0.32182913 0.045340799 0.4928093 -13.448225 0 1804500 -13.448227 -13.448227 -0.11409424 -0.22941702 -0.073596996 -0.039268695 -13.448227 0 1804600 -13.448227 -13.448227 0.031630098 -0.0056933304 0.05572154 0.044862084 -13.448227 0 1804700 -13.448227 -13.448227 0.0016914161 0.0041405175 -0.0033401897 0.0042739207 -13.448227 0 1804800 -13.448227 -13.448227 0.00075894 -0.0019476612 0.0016763562 0.002548125 -13.448227 0 1804900 -13.448227 -13.448227 0.0010864725 0.0012530421 0.0020495815 -4.3206057e-05 -13.448227 0 1805000 -13.448227 -13.448227 0.00086080644 0.00093181598 0.00060324511 0.0010473582 -13.448227 0 1805100 -13.448227 -13.448227 -2.7785001e-05 -3.3140733e-05 2.4398469e-07 -5.0458255e-05 -13.448227 0 1805120 -13.448227 -13.448227 -6.8345112e-06 3.9600908e-06 -3.1257385e-05 6.7937612e-06 -13.448227 0 Loop time of 5.58338 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4467746505 -13.4482268595 -13.4482268595 Force two-norm initial, final = 0.184246 1.55694e-07 Force max component initial, final = 0.180631 1.01529e-07 Final line search alpha, max atom move = 1 1.01529e-07 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3889 | 5.3889 | 5.3889 | 0.0 | 96.52 Neigh | 0.027973 | 0.027973 | 0.027973 | 0.0 | 0.50 Comm | 0.042853 | 0.042853 | 0.042853 | 0.0 | 0.77 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.02 Other | | 0.1224 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 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 : 1805120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805120 -13.437844 -13.437844 16.592659 -0.93450477 -0.29434981 51.006832 -13.437844 0 1805200 -13.439029 -13.439029 0.38939505 0.72467856 0.54350888 -0.1000023 -13.439029 0 1805300 -13.43905 -13.43905 0.12587826 0.11202706 0.40213684 -0.13652913 -13.43905 0 1805400 -13.439051 -13.439051 0.037686874 0.09017228 0.045692087 -0.022803743 -13.439051 0 1805500 -13.439051 -13.439051 -0.0037602873 -0.014316305 -0.0037137698 0.0067492124 -13.439051 0 1805600 -13.439051 -13.439051 0.0023626895 -0.0030071273 0.0029101284 0.0071850675 -13.439051 0 1805700 -13.439051 -13.439051 0.0040530423 0.003239883 0.0085018268 0.00041741705 -13.439051 0 1805800 -13.439051 -13.439051 -0.0036980416 0.0011479443 -0.0078004303 -0.0044416387 -13.439051 0 1805900 -13.439051 -13.439051 -3.5514209e-05 -2.0106288e-05 -0.00020296559 0.00011652925 -13.439051 0 1806000 -13.439051 -13.439051 -0.00078926504 -0.00023530561 -0.00048369876 -0.0016487907 -13.439051 0 1806100 -13.439051 -13.439051 0.00019832539 0.00037952796 0.00034064326 -0.00012519505 -13.439051 0 1806198 -13.439051 -13.439051 0.00048499644 0.0005582608 0.00047282097 0.00042390755 -13.439051 0 Loop time of 7.00644 on 1 procs for 1078 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4378438985 -13.4390509989 -13.4390509989 Force two-norm initial, final = 0.168882 2.74899e-06 Force max component initial, final = 0.165689 1.81466e-06 Final line search alpha, max atom move = 1 1.81466e-06 Iterations, force evaluations = 1078 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7495 | 6.7495 | 6.7495 | 0.0 | 96.33 Neigh | 0.047166 | 0.047166 | 0.047166 | 0.0 | 0.67 Comm | 0.054865 | 0.054865 | 0.054865 | 0.0 | 0.78 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.02 Other | | 0.1535 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1806198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806198 -13.430145 -13.430145 14.302181 -1.7604888 -0.057842128 44.724873 -13.430145 0 1806200 -13.430203 -13.430203 -0.39082541 1.8101394 1.9499044 -4.93252 -13.430203 0 1806300 -13.431066 -13.431066 -0.81011604 -0.16749854 -1.9054546 -0.35739494 -13.431066 0 1806400 -13.431081 -13.431081 0.063445034 -0.30206998 0.0074978581 0.48490722 -13.431081 0 1806500 -13.431083 -13.431083 -0.13983272 -0.34237386 -0.23705305 0.15992876 -13.431083 0 1806600 -13.431085 -13.431085 -0.022790548 -0.020007165 -0.017616563 -0.030747917 -13.431085 0 1806700 -13.431085 -13.431085 -0.013288325 -0.016133762 -0.010351368 -0.013379844 -13.431085 0 1806800 -13.431085 -13.431085 -0.0068449528 -0.0062721314 -0.0088880194 -0.0053747077 -13.431085 0 1806900 -13.431085 -13.431085 -0.0035321107 -0.0056609918 -0.0017261672 -0.003209173 -13.431085 0 1807000 -13.431085 -13.431085 -0.00036325106 -0.00071571425 -0.0012204252 0.00084638621 -13.431085 0 1807100 -13.431085 -13.431085 -5.6755531e-05 2.8478585e-05 -0.00015697513 -4.177005e-05 -13.431085 0 1807200 -13.431085 -13.431085 -0.00019235077 -0.00036502004 -0.00040681213 0.00019477986 -13.431085 0 1807255 -13.431085 -13.431085 -1.131107e-07 -1.484238e-07 -1.0535305e-07 -8.5555248e-08 -13.431085 0 Loop time of 6.80277 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4301451949 -13.4310850773 -13.4310850773 Force two-norm initial, final = 0.14821 2.79401e-08 Force max component initial, final = 0.145368 6.47107e-09 Final line search alpha, max atom move = 0.5 3.23553e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5645 | 6.5645 | 6.5645 | 0.0 | 96.50 Neigh | 0.03539 | 0.03539 | 0.03539 | 0.0 | 0.52 Comm | 0.052342 | 0.052342 | 0.052342 | 0.0 | 0.77 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.02 Other | | 0.1492 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1807255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807255 -13.423616 -13.423616 12.238099 -1.9748412 0.080914696 38.608224 -13.423616 0 1807300 -13.42427 -13.42427 0.69423957 -0.035122857 1.5658226 0.552019 -13.42427 0 1807400 -13.424315 -13.424315 0.17968026 1.0120979 0.47388417 -0.94694124 -13.424315 0 1807500 -13.424317 -13.424317 -0.19825526 -0.30724472 0.056596346 -0.3441174 -13.424317 0 1807600 -13.424318 -13.424318 0.018465423 -0.024952604 0.064194866 0.016154006 -13.424318 0 1807700 -13.424318 -13.424318 0.009204234 0.022695654 -0.006054408 0.010971456 -13.424318 0 1807800 -13.424318 -13.424318 1.035606e-05 4.4521394e-05 -3.4860504e-05 2.140729e-05 -13.424318 0 1807900 -13.424318 -13.424318 9.7140363e-07 1.8821492e-05 -1.4385095e-05 -1.5221862e-06 -13.424318 0 1807966 -13.424318 -13.424318 5.7577897e-12 1.6202271e-07 1.680068e-06 -1.8420734e-06 -13.424318 0 Loop time of 4.67289 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4236159248 -13.4243178068 -13.4243178068 Force two-norm initial, final = 0.127998 9.97827e-09 Force max component initial, final = 0.125553 5.99038e-09 Final line search alpha, max atom move = 0.5 2.99519e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5035 | 4.5035 | 4.5035 | 0.0 | 96.38 Neigh | 0.029419 | 0.029419 | 0.029419 | 0.0 | 0.63 Comm | 0.03615 | 0.03615 | 0.03615 | 0.0 | 0.77 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.02 Other | | 0.1029 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 1807966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807966 -13.418211 -13.418211 10.123685 -2.0401079 0.14070813 32.270455 -13.418211 0 1808000 -13.418665 -13.418665 0.72903221 0.59532288 0.94690164 0.64487211 -13.418665 0 1808100 -13.4187 -13.4187 0.2060219 0.52901426 -0.036427645 0.12547908 -13.4187 0 1808200 -13.418703 -13.418703 -0.040774464 0.21108483 -0.17676018 -0.15664805 -13.418703 0 1808300 -13.418704 -13.418704 -0.14021661 0.080539309 -0.15835379 -0.34283536 -13.418704 0 1808400 -13.418706 -13.418706 -0.058526021 -0.035504401 -0.070221042 -0.069852622 -13.418706 0 1808500 -13.418706 -13.418706 -0.0014725629 -0.0069521666 -0.0035605611 0.0060950389 -13.418706 0 1808600 -13.418706 -13.418706 0.00067458258 0.0045125735 0.0052386274 -0.0077274532 -13.418706 0 1808700 -13.418706 -13.418706 -0.002800392 -0.0053259603 -0.0039435665 0.00086835079 -13.418706 0 1808800 -13.418706 -13.418706 0.00072242509 0.00073991049 0.00076757221 0.00065979257 -13.418706 0 1808900 -13.418706 -13.418706 6.2812768e-05 0.00011779527 0.00012928027 -5.8637232e-05 -13.418706 0 1809000 -13.418706 -13.418706 2.8375053e-07 4.4957044e-06 3.6525602e-06 -7.297013e-06 -13.418706 0 1809023 -13.418706 -13.418706 -2.3454363e-09 -1.8349203e-06 1.8523693e-06 -2.4485294e-08 -13.418706 0 Loop time of 6.92268 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4182109719 -13.4187061308 -13.4187061308 Force two-norm initial, final = 0.107065 1.67931e-08 Force max component initial, final = 0.104992 6.02881e-09 Final line search alpha, max atom move = 0.5 3.01441e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6958 | 6.6958 | 6.6958 | 0.0 | 96.72 Neigh | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.33 Comm | 0.051721 | 0.051721 | 0.051721 | 0.0 | 0.75 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.02 Other | | 0.1511 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1809023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809023 -13.413864 -13.413864 8.0397879 -2.0170288 0.12020235 26.01619 -13.413864 0 1809100 -13.41419 -13.41419 0.04235426 0.69974945 -0.72531244 0.15262578 -13.41419 0 1809200 -13.414191 -13.414191 0.020582919 0.021922224 0.030890921 0.0089356117 -13.414191 0 1809300 -13.414191 -13.414191 0.05204365 0.089657847 0.083030256 -0.016557154 -13.414191 0 1809400 -13.414191 -13.414191 -0.0010811592 -0.00070909314 -0.0026830488 0.00014866444 -13.414191 0 1809500 -13.414191 -13.414191 -0.00011228615 -4.597583e-05 -7.2333389e-05 -0.00021854924 -13.414191 0 1809600 -13.414191 -13.414191 2.2185468e-06 -4.942116e-06 -4.8034141e-06 1.640117e-05 -13.414191 0 1809643 -13.414191 -13.414191 -4.7833128e-06 -3.9124189e-06 -1.9884938e-06 -8.4490256e-06 -13.414191 0 Loop time of 4.33837 on 1 procs for 620 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 = -13.4138644237 -13.4141912114 -13.4141912114 Force two-norm initial, final = 0.0864078 3.34187e-08 Force max component initial, final = 0.0846772 2.74999e-08 Final line search alpha, max atom move = 1 2.74999e-08 Iterations, force evaluations = 620 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1974 | 4.1974 | 4.1974 | 0.0 | 96.75 Neigh | 0.013861 | 0.013861 | 0.013861 | 0.0 | 0.32 Comm | 0.032267 | 0.032267 | 0.032267 | 0.0 | 0.74 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.02 Other | | 0.09393 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 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 : 1809643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809643 -13.410521 -13.410521 6.0641376 -1.885195 0.10739047 19.970217 -13.410521 0 1809700 -13.410711 -13.410711 0.33804773 -1.5608751 2.2156327 0.35938561 -13.410711 0 1809800 -13.410717 -13.410717 -0.011080121 -0.0045732429 0.00054707054 -0.029214192 -13.410717 0 1809900 -13.410717 -13.410717 0.0022453677 0.00017499617 -0.0016458561 0.0082069629 -13.410717 0 1810000 -13.410717 -13.410717 -2.2492563e-06 0.00011341228 -0.00012720419 7.0441479e-06 -13.410717 0 1810062 -13.410717 -13.410717 4.3158694e-05 3.5034666e-05 0.00011894826 -2.450684e-05 -13.410717 0 Loop time of 2.67498 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 = -13.4105210783 -13.410716623 -13.410716623 Force two-norm initial, final = 0.0664288 4.35383e-07 Force max component initial, final = 0.0650202 3.87367e-07 Final line search alpha, max atom move = 1 3.87367e-07 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5811 | 2.5811 | 2.5811 | 0.0 | 96.49 Neigh | 0.014618 | 0.014618 | 0.014618 | 0.0 | 0.55 Comm | 0.020503 | 0.020503 | 0.020503 | 0.0 | 0.77 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.02 Other | | 0.05823 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 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 : 1810062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810062 -13.408132 -13.408132 4.5427736 -0.98530987 0.22639883 14.387232 -13.408132 0 1810100 -13.408228 -13.408228 -0.10488779 -0.28508742 -0.036355883 0.006779918 -13.408228 0 1810200 -13.408234 -13.408234 0.023666097 -0.049945885 0.0027298254 0.11821435 -13.408234 0 1810300 -13.408234 -13.408234 -0.082361203 -0.094146051 -0.092449715 -0.060487844 -13.408234 0 1810400 -13.408234 -13.408234 -0.079818898 -0.030658703 -0.10926335 -0.099534646 -13.408234 0 1810500 -13.408234 -13.408234 0.0014071163 -0.011176406 0.0077847928 0.0076129615 -13.408234 0 1810600 -13.408234 -13.408234 0.00034902259 0.00041425068 0.00044418829 0.00018862879 -13.408234 0 1810700 -13.408234 -13.408234 8.4876943e-06 9.4192117e-05 3.2995814e-05 -0.00010172485 -13.408234 0 1810769 -13.408234 -13.408234 -5.1102492e-08 -5.57886e-08 -3.7250992e-08 -6.0267885e-08 -13.408234 0 Loop time of 4.51905 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4081319124 -13.4082342921 -13.4082342921 Force two-norm initial, final = 0.0477562 1.58284e-08 Force max component initial, final = 0.0468547 3.95359e-09 Final line search alpha, max atom move = 0.5 1.9768e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3719 | 4.3719 | 4.3719 | 0.0 | 96.74 Neigh | 0.011968 | 0.011968 | 0.011968 | 0.0 | 0.26 Comm | 0.034416 | 0.034416 | 0.034416 | 0.0 | 0.76 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.02 Other | | 0.0999 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810769 -13.406662 -13.406662 2.6205898 -0.84728757 0.059114383 8.6499426 -13.406662 0 1810800 -13.406698 -13.406698 -0.31373099 -0.38797724 -0.38192642 -0.1712893 -13.406698 0 1810900 -13.406699 -13.406699 0.058209551 0.11476779 0.061317567 -0.001456704 -13.406699 0 1811000 -13.406699 -13.406699 -0.039884705 -0.058860887 0.007900428 -0.068693657 -13.406699 0 1811100 -13.4067 -13.4067 -0.002439099 -0.074567003 0.03563852 0.031611186 -13.4067 0 1811200 -13.4067 -13.4067 0.021092888 0.056844721 -0.02637202 0.032805963 -13.4067 0 1811300 -13.4067 -13.4067 0.018567034 0.058491292 0.0058673887 -0.0086575786 -13.4067 0 1811400 -13.4067 -13.4067 -0.0050005763 -0.008769845 -0.0023832191 -0.0038486649 -13.4067 0 1811500 -13.4067 -13.4067 0.00031261029 0.00086778172 9.5360641e-05 -2.5311494e-05 -13.4067 0 1811600 -13.4067 -13.4067 0.00010082917 6.5270392e-05 3.7170129e-06 0.00023350011 -13.4067 0 1811700 -13.4067 -13.4067 2.013511e-05 -5.2286215e-06 5.0206466e-05 1.5427486e-05 -13.4067 0 1811800 -13.4067 -13.4067 3.4234961e-06 8.1472754e-06 5.2833257e-06 -3.1601127e-06 -13.4067 0 1811826 -13.4067 -13.4067 -5.4312436e-09 -6.4992194e-08 -3.1623907e-08 8.0322371e-08 -13.4067 0 Loop time of 6.90175 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4066616354 -13.4066999815 -13.4066999815 Force two-norm initial, final = 0.0287929 2.52675e-08 Force max component initial, final = 0.0281756 4.53429e-09 Final line search alpha, max atom move = 0.5 2.26715e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6898 | 6.6898 | 6.6898 | 0.0 | 96.93 Neigh | 0.0056489 | 0.0056489 | 0.0056489 | 0.0 | 0.08 Comm | 0.051559 | 0.051559 | 0.051559 | 0.0 | 0.75 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.02 Other | | 0.1533 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 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 : 1811826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811826 -13.406094 -13.406094 0.97573769 -0.31541807 -0.057536503 3.3001676 -13.406094 0 1811900 -13.4061 -13.4061 -0.19788498 -0.049414821 -0.059027963 -0.48521215 -13.4061 0 1812000 -13.4061 -13.4061 0.017965559 0.020423183 0.018359028 0.015114465 -13.4061 0 1812100 -13.4061 -13.4061 -0.0047739911 -0.012354587 -0.010183778 0.0082163918 -13.4061 0 1812181 -13.4061 -13.4061 -3.7345544e-07 2.6820007e-06 -3.916887e-06 1.145199e-07 -13.4061 0 Loop time of 2.24526 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4060938571 -13.4060997008 -13.4060997008 Force two-norm initial, final = 0.0109916 4.7263e-07 Force max component initial, final = 0.0107509 8.33296e-08 Final line search alpha, max atom move = 0.5 4.16648e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1747 | 2.1747 | 2.1747 | 0.0 | 96.86 Neigh | 0.003787 | 0.003787 | 0.003787 | 0.0 | 0.17 Comm | 0.016877 | 0.016877 | 0.016877 | 0.0 | 0.75 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.02 Other | | 0.04948 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1812181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812181 -13.406417 -13.406417 -0.54281128 0.18522209 -0.11146966 -1.7021863 -13.406417 0 1812200 -13.406418 -13.406418 -0.015621531 0.010800079 0.01367889 -0.071343561 -13.406418 0 1812300 -13.406418 -13.406418 -0.0045453951 -0.0098262434 -0.00286378 -0.00094616197 -13.406418 0 1812400 -13.406418 -13.406418 0.00011827933 0.00039638317 0.00032037665 -0.00036192183 -13.406418 0 1812500 -13.406418 -13.406418 4.4668187e-07 -8.2062466e-07 -5.2629296e-06 7.4235999e-06 -13.406418 0 1812536 -13.406418 -13.406418 -1.241339e-08 -3.7540167e-09 -1.2591434e-08 -2.0894721e-08 -13.406418 0 Loop time of 2.28823 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4064165221 -13.4064181269 -13.4064181269 Force two-norm initial, final = 0.00568857 1.07688e-08 Force max component initial, final = 0.00554545 2.02788e-09 Final line search alpha, max atom move = 0.5 1.01394e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2181 | 2.2181 | 2.2181 | 0.0 | 96.94 Neigh | 0.0022032 | 0.0022032 | 0.0022032 | 0.0 | 0.10 Comm | 0.01715 | 0.01715 | 0.01715 | 0.0 | 0.75 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.02 Other | | 0.05029 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1812536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812536 -13.407631 -13.407631 -1.9528692 0.7910111 0.00089133885 -6.6505101 -13.407631 0 1812600 -13.407654 -13.407654 0.011020204 -0.11967119 0.12649347 0.026238329 -13.407654 0 1812700 -13.407655 -13.407655 0.14328645 0.074457175 -0.015265224 0.3706674 -13.407655 0 1812800 -13.407655 -13.407655 0.021211864 0.037110379 0.099397594 -0.07287238 -13.407655 0 1812900 -13.407655 -13.407655 -0.01060043 -0.0084877315 -0.025287077 0.0019735196 -13.407655 0 1813000 -13.407655 -13.407655 0.0056740614 0.0038812349 0.0095869334 0.0035540158 -13.407655 0 1813100 -13.407655 -13.407655 -0.0065580996 -0.0046736332 -0.010184004 -0.0048166613 -13.407655 0 1813200 -13.407655 -13.407655 0.00033470179 -0.00018071965 0.0004424497 0.00074237533 -13.407655 0 1813300 -13.407655 -13.407655 5.2397167e-06 8.3813322e-06 9.0316742e-06 -1.6938563e-06 -13.407655 0 1813400 -13.407655 -13.407655 3.0727179e-08 -4.0665671e-08 -3.5720666e-08 1.6856787e-07 -13.407655 0 1813478 -13.407655 -13.407655 2.6119285e-10 6.9090907e-10 4.7260681e-10 -3.7993733e-10 -13.407655 0 Loop time of 6.10898 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4076305715 -13.4076548236 -13.4076548236 Force two-norm initial, final = 0.0221927 5.50523e-12 Force max component initial, final = 0.0216658 2.25059e-12 Final line search alpha, max atom move = 1 2.25059e-12 Iterations, force evaluations = 942 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.921 | 5.921 | 5.921 | 0.0 | 96.92 Neigh | 0.0064728 | 0.0064728 | 0.0064728 | 0.0 | 0.11 Comm | 0.045576 | 0.045576 | 0.045576 | 0.0 | 0.75 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.02 Other | | 0.1346 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813478 -13.409756 -13.409756 -3.6235795 0.91458838 -0.10652089 -11.678806 -13.409756 0 1813500 -13.409824 -13.409824 -1.7438954 -0.54745442 0.7610651 -5.4452969 -13.409824 0 1813600 -13.40983 -13.40983 -0.026650861 -0.052806234 -0.0019445882 -0.025201762 -13.40983 0 1813700 -13.40983 -13.40983 0.0015697611 0.0019083084 0.0019219162 0.00087905879 -13.40983 0 1813800 -13.40983 -13.40983 8.9212423e-05 -0.00098302661 0.0012328207 1.7843176e-05 -13.40983 0 1813900 -13.40983 -13.40983 -0.00011774365 -0.00023649179 -0.00021697505 0.00010023588 -13.40983 0 1814000 -13.40983 -13.40983 6.2631795e-06 3.8637224e-05 1.19342e-05 -3.1781886e-05 -13.40983 0 1814100 -13.40983 -13.40983 1.0108624e-08 7.8308688e-09 5.9343032e-10 2.1901574e-08 -13.40983 0 1814200 -13.40983 -13.40983 -3.4787276e-11 -6.1728032e-11 -2.090166e-11 -2.1732137e-11 -13.40983 0 1814261 -13.40983 -13.40983 4.8822614e-11 1.1927188e-10 1.8824613e-10 -1.6105016e-10 -13.40983 0 Loop time of 5.12619 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 = -13.4097556198 -13.409830403 -13.409830403 Force two-norm initial, final = 0.0388065 9.84694e-13 Force max component initial, final = 0.0380432 6.13113e-13 Final line search alpha, max atom move = 1 6.13113e-13 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9638 | 4.9638 | 4.9638 | 0.0 | 96.83 Neigh | 0.011044 | 0.011044 | 0.011044 | 0.0 | 0.22 Comm | 0.037934 | 0.037934 | 0.037934 | 0.0 | 0.74 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.02 Other | | 0.1123 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1814261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814261 -13.412829 -13.412829 -5.1866851 1.2570262 -0.16323199 -16.653849 -13.412829 0 1814300 -13.412967 -13.412967 -0.92398832 -0.61180282 -1.3998644 -0.76029771 -13.412967 0 1814400 -13.412976 -13.412976 -0.094925286 -0.52042887 0.15189791 0.083755096 -13.412976 0 1814500 -13.412979 -13.412979 0.1667898 0.067468192 0.073732988 0.35916821 -13.412979 0 1814600 -13.412981 -13.412981 0.00083694029 0.1671972 -0.11796638 -0.046720005 -13.412981 0 1814700 -13.412982 -13.412982 0.0095649284 0.0018766246 0.035674495 -0.0088563342 -13.412982 0 1814800 -13.412982 -13.412982 0.0013829193 0.0015791646 -0.0011095666 0.0036791599 -13.412982 0 1814900 -13.412982 -13.412982 -0.0004056023 -0.0028899034 0.00015116982 0.0015219267 -13.412982 0 1814968 -13.412982 -13.412982 0.00014937726 0.00015211734 0.00014210846 0.00015390597 -13.412982 0 Loop time of 4.41305 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.412828729 -13.4129822092 -13.4129822092 Force two-norm initial, final = 0.0553113 1.4064e-06 Force max component initial, final = 0.0542402 5.01256e-07 Final line search alpha, max atom move = 0.5 2.50628e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2614 | 4.2614 | 4.2614 | 0.0 | 96.56 Neigh | 0.020694 | 0.020694 | 0.020694 | 0.0 | 0.47 Comm | 0.03389 | 0.03389 | 0.03389 | 0.0 | 0.77 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.02 Other | | 0.09619 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814968 -13.416895 -13.416895 -6.6516001 1.574854 -0.070598068 -21.459056 -13.416895 0 1815000 -13.417128 -13.417128 -1.454439 -2.0364133 -2.5461737 0.21927007 -13.417128 0 1815100 -13.417155 -13.417155 0.083637708 0.051213333 0.088943329 0.11075646 -13.417155 0 1815200 -13.417155 -13.417155 0.0039159307 0.0024634191 0.0038209121 0.0054634608 -13.417155 0 1815300 -13.417155 -13.417155 0.00021884857 0.0009312825 0.00014421882 -0.0004189556 -13.417155 0 1815323 -13.417155 -13.417155 -2.3894761e-06 -5.0898439e-06 3.4460526e-06 -5.5246369e-06 -13.417155 0 Loop time of 2.14371 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4168950972 -13.4171554828 -13.4171554828 Force two-norm initial, final = 0.0712535 6.44456e-07 Force max component initial, final = 0.0698738 1.56351e-07 Final line search alpha, max atom move = 0.5 7.81755e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0542 | 2.0542 | 2.0542 | 0.0 | 95.83 Neigh | 0.025245 | 0.025245 | 0.025245 | 0.0 | 1.18 Comm | 0.017467 | 0.017467 | 0.017467 | 0.0 | 0.81 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.00 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.02 Other | | 0.0463 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48111 ave 48111 max 48111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48111 Ave neighs/atom = 414.75 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 : 1815323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815323 -13.422011 -13.422011 -8.1653863 1.7597582 -0.083209177 -26.172708 -13.422011 0 1815400 -13.422401 -13.422401 -0.0921618 -0.065134204 -0.23575961 0.024408415 -13.422401 0 1815500 -13.422407 -13.422407 -0.15380714 -0.061820002 -0.31068372 -0.088917702 -13.422407 0 1815600 -13.422407 -13.422407 -0.0055554975 0.103092 -0.092133257 -0.027625239 -13.422407 0 1815700 -13.422407 -13.422407 -0.10249518 -0.063396339 0.041687012 -0.2857762 -13.422407 0 1815800 -13.422407 -13.422407 0.0075682839 0.0068313832 -0.0034222732 0.019295742 -13.422407 0 1815900 -13.422407 -13.422407 0.0041178143 0.0055593381 0.0004223078 0.0063717971 -13.422407 0 1816000 -13.422407 -13.422407 0.0004628161 0.00063807023 0.00026054093 0.00048983714 -13.422407 0 1816029 -13.422407 -13.422407 -3.2649168e-07 1.8494527e-06 -1.4023213e-06 -1.4266064e-06 -13.422407 0 Loop time of 4.49709 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.4220106647 -13.4224074887 -13.4224074887 Force two-norm initial, final = 0.0868679 6.12032e-07 Force max component initial, final = 0.085196 1.4502e-07 Final line search alpha, max atom move = 0.5 7.25098e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3247 | 4.3247 | 4.3247 | 0.0 | 96.17 Neigh | 0.037174 | 0.037174 | 0.037174 | 0.0 | 0.83 Comm | 0.035859 | 0.035859 | 0.035859 | 0.0 | 0.80 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.02 Other | | 0.09846 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48087 ave 48087 max 48087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48087 Ave neighs/atom = 414.543 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 : 1816029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816029 -13.428238 -13.428238 -9.8307229 1.6093298 -0.21231102 -30.889188 -13.428238 0 1816100 -13.428785 -13.428785 0.14181927 -0.03473165 -0.026467208 0.48665668 -13.428785 0 1816200 -13.4288 -13.4288 -0.10651482 -0.048065124 -0.19934732 -0.072131998 -13.4288 0 1816300 -13.428801 -13.428801 -0.021576332 0.057369663 -0.14888777 0.026789108 -13.428801 0 1816400 -13.428802 -13.428802 -0.010149516 -0.02610497 -0.019637284 0.015293707 -13.428802 0 1816500 -13.428802 -13.428802 -0.0063414716 -0.0084746859 -0.0045083311 -0.0060413979 -13.428802 0 1816600 -13.428802 -13.428802 -5.5658727e-05 0.00012644448 -0.00016728577 -0.00012613489 -13.428802 0 1816700 -13.428802 -13.428802 -6.7097419e-06 1.1174614e-05 -2.228373e-05 -9.0201099e-06 -13.428802 0 1816756 -13.428802 -13.428802 1.3086751e-08 -3.1676564e-08 9.8629722e-08 -2.7692904e-08 -13.428802 0 Loop time of 4.45432 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4282377698 -13.4288016693 -13.4288016693 Force two-norm initial, final = 0.102423 1.08705e-08 Force max component initial, final = 0.100511 2.42849e-09 Final line search alpha, max atom move = 0.5 1.21424e-09 Iterations, force evaluations = 727 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2824 | 4.2824 | 4.2824 | 0.0 | 96.14 Neigh | 0.037488 | 0.037488 | 0.037488 | 0.0 | 0.84 Comm | 0.035942 | 0.035942 | 0.035942 | 0.0 | 0.81 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.02 Other | | 0.0976 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48063 ave 48063 max 48063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48063 Ave neighs/atom = 414.336 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 : 1816756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816756 -13.435627 -13.435627 -11.344969 1.3551456 -0.034185178 -35.355867 -13.435627 0 1816800 -13.436337 -13.436337 0.46340355 -3.3424669 -1.508247 6.2409246 -13.436337 0 1816900 -13.436382 -13.436382 0.0019778461 0.071945481 0.025751819 -0.091763762 -13.436382 0 1817000 -13.436383 -13.436383 -0.0077932279 0.0033343023 -0.009177422 -0.017536564 -13.436383 0 1817100 -13.436383 -13.436383 0.0068957133 0.0091841335 0.011762742 -0.0002597357 -13.436383 0 1817200 -13.436383 -13.436383 -0.00031438231 -2.4878561e-05 -0.00046613854 -0.00045212982 -13.436383 0 1817300 -13.436383 -13.436383 -2.9261018e-06 -5.1100081e-06 -7.5650882e-07 -2.9117884e-06 -13.436383 0 1817400 -13.436383 -13.436383 -7.6342554e-08 -2.1745365e-07 -1.8169511e-07 1.7012109e-07 -13.436383 0 1817466 -13.436383 -13.436383 3.6429843e-10 3.3461769e-09 7.0741162e-09 -9.3273978e-09 -13.436383 0 Loop time of 5.19953 on 1 procs for 710 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4356268275 -13.4363832687 -13.4363832687 Force two-norm initial, final = 0.117154 5.57323e-11 Force max component initial, final = 0.114994 3.03374e-11 Final line search alpha, max atom move = 0.5 1.51687e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0255 | 5.0255 | 5.0255 | 0.0 | 96.65 Neigh | 0.030607 | 0.030607 | 0.030607 | 0.0 | 0.59 Comm | 0.037952 | 0.037952 | 0.037952 | 0.0 | 0.73 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.02 Other | | 0.1045 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817466 -13.444201 -13.444201 -12.837167 0.825493 0.13545768 -39.472451 -13.444201 0 1817500 -13.445094 -13.445094 0.26354816 -0.33571403 1.9716717 -0.8453132 -13.445094 0 1817600 -13.445166 -13.445166 -0.075073623 -0.036600236 -0.070331029 -0.1182896 -13.445166 0 1817700 -13.445167 -13.445167 0.032236943 0.099022013 -0.028974714 0.026663529 -13.445167 0 1817800 -13.445167 -13.445167 0.020977972 0.029271052 0.011878961 0.021783902 -13.445167 0 1817900 -13.445167 -13.445167 0.0087962553 0.0032772569 0.012607689 0.01050382 -13.445167 0 1818000 -13.445167 -13.445167 -0.00092593435 -0.0065812824 0.00060600115 0.0031974782 -13.445167 0 1818100 -13.445167 -13.445167 -0.0017161447 -0.0015831836 -0.0019827712 -0.0015824794 -13.445167 0 1818172 -13.445167 -13.445167 -1.4519134e-07 1.4059967e-06 -1.2788251e-06 -5.6274554e-07 -13.445167 0 Loop time of 7.02925 on 1 procs for 706 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4442005895 -13.4451668367 -13.4451668367 Force two-norm initial, final = 0.130724 1.81419e-07 Force max component initial, final = 0.128318 5.03335e-08 Final line search alpha, max atom move = 0.5 2.51668e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7474 | 6.7474 | 6.7474 | 0.0 | 95.99 Neigh | 0.092052 | 0.092052 | 0.092052 | 0.0 | 1.31 Comm | 0.038261 | 0.038261 | 0.038261 | 0.0 | 0.54 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.01 Other | | 0.1505 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 1818172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818172 -13.453918 -13.453918 -14.319556 -0.10916713 0.44366056 -43.293161 -13.453918 0 1818200 -13.45495 -13.45495 -5.4234101 -7.8030327 -4.4590217 -4.0081758 -13.45495 0 1818300 -13.455094 -13.455094 -0.080256048 -0.081333436 -0.13036775 -0.029066952 -13.455094 0 1818400 -13.455097 -13.455097 0.025143349 0.023754935 0.03488568 0.016789433 -13.455097 0 1818500 -13.455097 -13.455097 -0.0054545618 0.0071355104 -0.0059653131 -0.017533883 -13.455097 0 1818600 -13.455097 -13.455097 -0.0029574935 -0.0019292692 -0.0020698225 -0.0048733887 -13.455097 0 1818700 -13.455097 -13.455097 0.00032240162 -0.00047686493 0.00077606571 0.00066800409 -13.455097 0 1818800 -13.455097 -13.455097 -8.657861e-05 5.7754989e-05 0.00029366367 -0.00061115449 -13.455097 0 1818878 -13.455097 -13.455097 1.5976042e-09 5.8814344e-08 -1.1678561e-07 6.2764074e-08 -13.455097 0 Loop time of 5.37135 on 1 procs for 706 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4539178607 -13.4550967139 -13.4550967139 Force two-norm initial, final = 0.143309 3.00781e-08 Force max component initial, final = 0.140659 6.85083e-09 Final line search alpha, max atom move = 0.5 3.42541e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1318 | 5.1318 | 5.1318 | 0.0 | 95.54 Neigh | 0.060148 | 0.060148 | 0.060148 | 0.0 | 1.12 Comm | 0.061257 | 0.061257 | 0.061257 | 0.0 | 1.14 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.01 Other | | 0.1172 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 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 : 1818878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818878 -13.464621 -13.464621 -15.109454 -1.3278494 1.1230866 -45.1236 -13.464621 0 1818900 -13.465786 -13.465786 -0.42187792 0.050348233 -0.41427685 -0.90170515 -13.465786 0 1819000 -13.46595 -13.46595 -0.014341679 -0.39775673 -0.036915073 0.39164677 -13.46595 0 1819100 -13.465952 -13.465952 0.21107184 0.29302236 0.13903024 0.20116291 -13.465952 0 1819200 -13.465953 -13.465953 -0.15964538 -0.13077007 0.036156377 -0.38432245 -13.465953 0 1819300 -13.465954 -13.465954 -0.051796896 -0.016792819 -0.11449177 -0.024106097 -13.465954 0 1819400 -13.465954 -13.465954 -0.027368933 -0.059253135 0.012164653 -0.035018316 -13.465954 0 1819500 -13.465954 -13.465954 -0.00022900475 0.0045924872 -0.0071319068 0.0018524054 -13.465954 0 1819600 -13.465954 -13.465954 0.00018128471 -0.0017431458 -0.00013189411 0.0024188941 -13.465954 0 1819700 -13.465954 -13.465954 -0.0011264366 5.53757e-05 -0.0016869618 -0.0017477237 -13.465954 0 1819800 -13.465954 -13.465954 -0.00033929738 0.00017061766 -0.0010848334 -0.00010367643 -13.465954 0 1819900 -13.465954 -13.465954 0.00024807849 5.8957612e-05 0.00039240721 0.00029287064 -13.465954 0 1819940 -13.465954 -13.465954 1.1317314e-07 3.401304e-05 -3.8514882e-05 4.8413616e-06 -13.465954 0 Loop time of 6.76233 on 1 procs for 1062 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4646211167 -13.4659539963 -13.4659539963 Force two-norm initial, final = 0.149526 2.49352e-07 Force max component initial, final = 0.146516 1.24986e-07 Final line search alpha, max atom move = 0.5 6.24928e-08 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5142 | 6.5142 | 6.5142 | 0.0 | 96.33 Neigh | 0.046186 | 0.046186 | 0.046186 | 0.0 | 0.68 Comm | 0.052665 | 0.052665 | 0.052665 | 0.0 | 0.78 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.02 Other | | 0.1478 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 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 : 1819940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819940 -13.475875 -13.475875 -15.668054 -3.1826406 1.8128706 -45.634392 -13.475875 0 1820000 -13.477192 -13.477192 -0.84895691 0.37186209 -1.5523779 -1.366355 -13.477192 0 1820100 -13.477258 -13.477258 0.18830674 0.0040501862 0.59223308 -0.031363044 -13.477258 0 1820200 -13.47726 -13.47726 0.043416043 0.049466142 -0.080125231 0.16090722 -13.47726 0 1820300 -13.477262 -13.477262 0.048496777 0.006441048 0.074151614 0.064897668 -13.477262 0 1820400 -13.477262 -13.477262 0.012823057 -0.031561831 0.0622395 0.0077915 -13.477262 0 1820500 -13.477262 -13.477262 0.00077559503 0.008677512 -0.0065332187 0.00018249175 -13.477262 0 1820600 -13.477262 -13.477262 -5.769496e-05 0.00013225124 -0.00024410481 -6.1231304e-05 -13.477262 0 1820671 -13.477262 -13.477262 9.8722587e-08 6.1994106e-06 -1.0731577e-05 4.8283346e-06 -13.477262 0 Loop time of 4.71993 on 1 procs for 731 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.475874524 -13.477261623 -13.477261623 Force two-norm initial, final = 0.151571 5.40553e-08 Force max component initial, final = 0.148081 3.48027e-08 Final line search alpha, max atom move = 0.5 1.74014e-08 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5142 | 4.5142 | 4.5142 | 0.0 | 95.64 Neigh | 0.064247 | 0.064247 | 0.064247 | 0.0 | 1.36 Comm | 0.038585 | 0.038585 | 0.038585 | 0.0 | 0.82 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.02 Other | | 0.102 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 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 : 1820671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820671 -13.486931 -13.486931 -15.15326 -5.2746943 3.0051533 -43.190239 -13.486931 0 1820700 -13.488036 -13.488036 -3.0594966 -8.0467356 1.114536 -2.2462901 -13.488036 0 1820800 -13.488178 -13.488178 0.19624248 -0.049685813 0.36386885 0.27454439 -13.488178 0 1820900 -13.488189 -13.488189 -0.22174812 -0.26569009 -0.071926403 -0.32762787 -13.488189 0 1821000 -13.48819 -13.48819 -0.037586216 0.056809493 -0.21054024 0.040972099 -13.48819 0 1821100 -13.488191 -13.488191 0.1418056 0.11583648 0.23006058 0.079519733 -13.488191 0 1821200 -13.488191 -13.488191 -0.039291651 -0.074360878 -0.036242499 -0.0072715757 -13.488191 0 1821300 -13.488191 -13.488191 0.015047958 0.01251595 0.037197783 -0.0045698601 -13.488191 0 1821400 -13.488191 -13.488191 -0.055676127 -0.040398364 -0.061981789 -0.064648228 -13.488191 0 1821500 -13.488191 -13.488191 0.0021229291 0.015049178 -0.005043212 -0.0036371789 -13.488191 0 1821600 -13.488191 -13.488191 0.00041695797 0.00062784318 0.00020399761 0.00041903313 -13.488191 0 1821700 -13.488191 -13.488191 7.8486132e-06 2.6606342e-05 -3.3335261e-05 3.0274759e-05 -13.488191 0 1821738 -13.488191 -13.488191 -5.9003761e-08 -2.8066991e-07 3.0961469e-07 -2.0595606e-07 -13.488191 0 Loop time of 6.72069 on 1 procs for 1067 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4869312593 -13.4881910725 -13.4881910725 Force two-norm initial, final = 0.144356 1.30883e-08 Force max component initial, final = 0.140063 3.39654e-09 Final line search alpha, max atom move = 0.5 1.69827e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4635 | 6.4635 | 6.4635 | 0.0 | 96.17 Neigh | 0.060072 | 0.060072 | 0.060072 | 0.0 | 0.89 Comm | 0.052727 | 0.052727 | 0.052727 | 0.0 | 0.78 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.02 Other | | 0.1431 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48267 ave 48267 max 48267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48267 Ave neighs/atom = 416.095 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 : 1821738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821738 -13.496642 -13.496642 -13.014712 -7.6139082 5.0226381 -36.452866 -13.496642 0 1821800 -13.497514 -13.497514 -1.1087695 -1.3908105 -0.58674069 -1.3487573 -13.497514 0 1821900 -13.49754 -13.49754 -0.32868689 -1.6440085 -0.48731875 1.1452666 -13.49754 0 1822000 -13.497543 -13.497543 0.13345074 0.13216414 0.085063093 0.183125 -13.497543 0 1822100 -13.497544 -13.497544 0.0091915567 0.095076563 -0.083992351 0.016490457 -13.497544 0 1822200 -13.497545 -13.497545 -0.026463561 -0.014529828 -0.0082667896 -0.056594066 -13.497545 0 1822300 -13.497545 -13.497545 -0.010858681 0.0034967202 -0.014583373 -0.02148939 -13.497545 0 1822400 -13.497545 -13.497545 6.3707145e-05 -0.0014182334 0.00044182902 0.0011675258 -13.497545 0 1822500 -13.497545 -13.497545 -0.00049656593 -0.00067752643 -0.00048195006 -0.0003302213 -13.497545 0 1822600 -13.497545 -13.497545 0.0002019878 0.00022204428 0.00056841674 -0.00018449762 -13.497545 0 1822700 -13.497545 -13.497545 -3.2319354e-05 -0.00020109082 -8.6767119e-05 0.00019089988 -13.497545 0 1822793 -13.497545 -13.497545 1.282962e-07 3.8929447e-07 4.264083e-07 -4.3081417e-07 -13.497545 0 Loop time of 6.50683 on 1 procs for 1055 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4966418028 -13.4975451502 -13.4975451502 Force two-norm initial, final = 0.124301 6.76113e-09 Force max component initial, final = 0.118147 1.39647e-09 Final line search alpha, max atom move = 0.5 6.98237e-10 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2705 | 6.2705 | 6.2705 | 0.0 | 96.37 Neigh | 0.042095 | 0.042095 | 0.042095 | 0.0 | 0.65 Comm | 0.05131 | 0.05131 | 0.05131 | 0.0 | 0.79 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.02 Other | | 0.1416 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48331 ave 48331 max 48331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48331 Ave neighs/atom = 416.647 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 : 1822793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822793 -13.503617 -13.503617 -9.3217806 -9.7976011 7.3195295 -25.48727 -13.503617 0 1822800 -13.503905 -13.503905 -1.890199 -4.6299234 -3.9356237 2.8949501 -13.503905 0 1822900 -13.504057 -13.504057 0.069836121 0.032132236 0.11376126 0.063614871 -13.504057 0 1823000 -13.504057 -13.504057 -0.034775352 -0.0082283147 -0.093182186 -0.0029155552 -13.504057 0 1823100 -13.504057 -13.504057 -0.04674443 0.019196091 -0.050118468 -0.10931091 -13.504057 0 1823200 -13.504058 -13.504058 -0.00015170444 0.00034389915 -0.0014612196 0.00066220713 -13.504058 0 1823300 -13.504058 -13.504058 -0.0003212587 -0.00027534931 -0.00068598948 -2.4373066e-06 -13.504058 0 1823400 -13.504058 -13.504058 -1.9569922e-05 -5.0866926e-05 -1.3357692e-05 5.5148512e-06 -13.504058 0 1823499 -13.504058 -13.504058 -3.3932599e-10 -1.2132235e-09 9.0804801e-10 -7.1280249e-10 -13.504058 0 Loop time of 4.22195 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5036165332 -13.5040575535 -13.5040575535 Force two-norm initial, final = 0.0932648 1.87623e-09 Force max component initial, final = 0.0825681 4.92473e-10 Final line search alpha, max atom move = 0.5 2.46237e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0667 | 4.0667 | 4.0667 | 0.0 | 96.32 Neigh | 0.028396 | 0.028396 | 0.028396 | 0.0 | 0.67 Comm | 0.033766 | 0.033766 | 0.033766 | 0.0 | 0.80 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.02 Other | | 0.0923 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 34 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 : 1823499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823499 -13.506848 -13.506848 -4.7573277 -11.754198 9.6461662 -12.163951 -13.506848 0 1823500 -13.506859 -13.506859 3.713826 1.2745062 6.4828507 3.3841212 -13.506859 0 1823600 -13.506944 -13.506944 0.53687774 0.45052226 0.35706113 0.80304982 -13.506944 0 1823700 -13.506945 -13.506945 -0.01151121 0.050182829 0.069881786 -0.15459824 -13.506945 0 1823800 -13.506945 -13.506945 -0.00038143006 -0.056280737 -0.033631643 0.08876809 -13.506945 0 1823900 -13.506945 -13.506945 0.019933932 0.044213477 0.010047812 0.0055405072 -13.506945 0 1824000 -13.506945 -13.506945 -0.0093937743 0.0071597579 -0.024560166 -0.010780915 -13.506945 0 1824100 -13.506945 -13.506945 0.0033468116 0.0098208892 -0.012485919 0.012705465 -13.506945 0 1824200 -13.506945 -13.506945 0.0083448533 -0.00096412573 0.016956186 0.0090424996 -13.506945 0 1824300 -13.506945 -13.506945 0.0080256226 0.0076855007 0.0055188224 0.010872545 -13.506945 0 1824400 -13.506945 -13.506945 -0.0001326898 0.00016043754 0.00043242356 -0.00099093049 -13.506945 0 1824500 -13.506945 -13.506945 -1.2227618e-05 -1.6412058e-05 -1.8073247e-05 -2.1975499e-06 -13.506945 0 1824553 -13.506945 -13.506945 1.8496245e-06 3.6136542e-06 5.1459444e-06 -3.210725e-06 -13.506945 0 Loop time of 10.0831 on 1 procs for 1054 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 = -13.5068481671 -13.5069453321 -13.5069453321 Force two-norm initial, final = 0.0635752 3.24487e-08 Force max component initial, final = 0.0393939 1.66588e-08 Final line search alpha, max atom move = 1 1.66588e-08 Iterations, force evaluations = 1054 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8102 | 9.8102 | 9.8102 | 0.0 | 97.29 Neigh | 0.016738 | 0.016738 | 0.016738 | 0.0 | 0.17 Comm | 0.078791 | 0.078791 | 0.078791 | 0.0 | 0.78 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.01 Other | | 0.1759 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 1824553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824553 -13.506344 -13.506344 0.99574629 -11.227635 11.617469 2.5974055 -13.506344 0 1824600 -13.506358 -13.506358 0.0026524092 -0.010462374 0.03334983 -0.014930229 -13.506358 0 1824700 -13.506358 -13.506358 0.0047369981 -0.015756489 0.029401009 0.00056647407 -13.506358 0 1824800 -13.506358 -13.506358 -0.0041914972 -0.0064544448 -0.0048583492 -0.0012616975 -13.506358 0 1824900 -13.506358 -13.506358 -0.003932863 -0.0071398347 -0.0076126211 0.0029538669 -13.506358 0 1825000 -13.506358 -13.506358 -0.0016580455 -0.00054740773 -0.0014270698 -0.0029996589 -13.506358 0 1825100 -13.506358 -13.506358 -0.00097289303 -0.00016565421 4.7144919e-05 -0.0028001698 -13.506358 0 1825200 -13.506358 -13.506358 0.0027441873 0.0019629848 0.0016713123 0.0045982648 -13.506358 0 1825300 -13.506358 -13.506358 -0.00082905536 -0.0011941477 -0.00079886913 -0.00049414921 -13.506358 0 1825328 -13.506358 -13.506358 1.7564831e-05 2.4110884e-05 8.3591909e-06 2.0224418e-05 -13.506358 0 Loop time of 7.48203 on 1 procs for 775 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5063444454 -13.5063582048 -13.5063582048 Force two-norm initial, final = 0.0530172 2.49092e-07 Force max component initial, final = 0.0376185 7.80968e-08 Final line search alpha, max atom move = 0.5 3.90484e-08 Iterations, force evaluations = 775 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.308 | 7.308 | 7.308 | 0.0 | 97.67 Neigh | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 0.02 Comm | 0.054178 | 0.054178 | 0.054178 | 0.0 | 0.72 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.01 Other | | 0.1171 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 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 : 1825328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825328 -13.50813 -13.50813 -3.0695346 -0.65941983 -0.94383398 -7.60535 -13.50813 0 1825400 -13.508164 -13.508164 0.033738651 0.37403098 -0.049083137 -0.22373189 -13.508164 0 1825500 -13.508165 -13.508165 -0.0182293 0.013287388 -0.084180263 0.016204976 -13.508165 0 1825600 -13.508165 -13.508165 -0.0053044923 0.0081708547 -0.0069944206 -0.017089911 -13.508165 0 1825700 -13.508165 -13.508165 -0.014226821 -0.094120436 -0.054914732 0.1063547 -13.508165 0 1825800 -13.508165 -13.508165 -0.00043600004 -0.00049846683 -0.0041124828 0.0033029495 -13.508165 0 1825900 -13.508165 -13.508165 -4.7966114e-05 5.7035988e-05 -0.00016940303 -3.1531303e-05 -13.508165 0 1826000 -13.508165 -13.508165 -4.360398e-06 -4.2605966e-06 -2.8658108e-06 -5.9547866e-06 -13.508165 0 1826044 -13.508165 -13.508165 -6.3270732e-09 -1.3871254e-07 1.0949311e-08 1.0878201e-07 -13.508165 0 Loop time of 8.5205 on 1 procs for 716 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5081297117 -13.5081647826 -13.5081647826 Force two-norm initial, final = 0.0254261 4.91052e-09 Force max component initial, final = 0.0246276 1.13544e-09 Final line search alpha, max atom move = 0.5 5.67718e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2235 | 8.2235 | 8.2235 | 0.0 | 96.51 Neigh | 0.0049047 | 0.0049047 | 0.0049047 | 0.0 | 0.06 Comm | 0.087251 | 0.087251 | 0.087251 | 0.0 | 1.02 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.01 Other | | 0.2038 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 1826044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826044 -13.505267 -13.505267 4.9345388 -10.195042 12.776831 12.221827 -13.505267 0 1826100 -13.50536 -13.50536 -0.66714299 -1.0428034 -0.87294906 -0.085676518 -13.50536 0 1826200 -13.505361 -13.505361 -0.0043835591 -0.016179646 0.0012071346 0.0018218345 -13.505361 0 1826300 -13.505362 -13.505362 -0.0070198771 -0.0066568844 -0.013509499 -0.00089324746 -13.505362 0 1826400 -13.505362 -13.505362 -0.0052920275 -0.0050838914 -0.0018576222 -0.008934569 -13.505362 0 1826500 -13.505362 -13.505362 0.00051001366 0.0015304785 0.00015395786 -0.0001543954 -13.505362 0 1826600 -13.505362 -13.505362 2.8038443e-05 -7.5904375e-05 -0.00025190801 0.00041192771 -13.505362 0 1826700 -13.505362 -13.505362 -0.00035800105 -0.00027032818 -9.2641247e-05 -0.00071103373 -13.505362 0 1826800 -13.505362 -13.505362 8.3684119e-05 0.00016267204 0.00014725917 -5.8878861e-05 -13.505362 0 1826900 -13.505362 -13.505362 3.3349432e-05 4.0361479e-05 4.089011e-05 1.8796708e-05 -13.505362 0 1827000 -13.505362 -13.505362 7.1943412e-06 3.4169795e-06 3.6577711e-06 1.4508273e-05 -13.505362 0 1827100 -13.505362 -13.505362 7.0333247e-10 -3.5095635e-08 3.8845032e-08 -1.6393996e-09 -13.505362 0 1827200 -13.505362 -13.505362 -1.0917033e-07 -1.3155813e-07 -1.4715356e-07 -4.8799285e-08 -13.505362 0 1827300 -13.505362 -13.505362 7.7403239e-11 -2.9131134e-10 3.7360336e-10 1.499177e-10 -13.505362 0 1827389 -13.505362 -13.505362 8.9096318e-11 3.3356416e-11 1.0630692e-11 2.2330185e-10 -13.505362 0 Loop time of 13.7731 on 1 procs for 1345 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 = -13.5052669774 -13.505361505 -13.505361505 Force two-norm initial, final = 0.0666012 7.45307e-13 Force max component initial, final = 0.0413701 7.23006e-13 Final line search alpha, max atom move = 1 7.23006e-13 Iterations, force evaluations = 1345 2685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.425 | 13.425 | 13.425 | 0.0 | 97.47 Neigh | 0.011961 | 0.011961 | 0.011961 | 0.0 | 0.09 Comm | 0.083033 | 0.083033 | 0.083033 | 0.0 | 0.60 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0015924 | 0.0015924 | 0.0015924 | 0.0 | 0.01 Other | | 0.2512 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1827389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827389 -13.500934 -13.500934 7.3649714 -9.082938 12.174566 19.003286 -13.500934 0 1827400 -13.501085 -13.501085 0.29088762 -1.5967222 10.057054 -7.5876689 -13.501085 0 1827500 -13.501137 -13.501137 0.044760422 0.36264793 0.15023918 -0.37860584 -13.501137 0 1827600 -13.501137 -13.501137 -0.015590743 -0.0113094 0.0097687146 -0.045231543 -13.501137 0 1827700 -13.501138 -13.501138 0.0082203313 -0.00090372331 0.0021328523 0.023431865 -13.501138 0 1827800 -13.501138 -13.501138 0.038333117 0.047840719 0.021967861 0.045190772 -13.501138 0 1827900 -13.501138 -13.501138 0.0069689984 0.0071129261 0.0026992369 0.011094832 -13.501138 0 1828000 -13.501138 -13.501138 0.00018829314 6.0554756e-05 3.6368592e-05 0.00046795608 -13.501138 0 1828100 -13.501138 -13.501138 1.3553959e-05 1.0364082e-05 1.1457005e-05 1.8840789e-05 -13.501138 0 1828106 -13.501138 -13.501138 9.3698704e-10 9.7587072e-07 -6.3565325e-07 -3.3740651e-07 -13.501138 0 Loop time of 7.79168 on 1 procs for 717 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5009336125 -13.5011375611 -13.5011375611 Force two-norm initial, final = 0.0797946 5.12047e-08 Force max component initial, final = 0.0615395 1.05997e-08 Final line search alpha, max atom move = 0.5 5.29987e-09 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5338 | 7.5338 | 7.5338 | 0.0 | 96.69 Neigh | 0.018413 | 0.018413 | 0.018413 | 0.0 | 0.24 Comm | 0.084958 | 0.084958 | 0.084958 | 0.0 | 1.09 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.01 Other | | 0.1534 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 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 : 1828106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828106 -13.496287 -13.496287 7.5189937 -7.6896015 10.3783 19.868282 -13.496287 0 1828200 -13.496511 -13.496511 0.16846933 -0.14537004 -0.55313681 1.2039148 -13.496511 0 1828300 -13.496518 -13.496518 0.048642223 0.022159743 -0.32936288 0.4531298 -13.496518 0 1828400 -13.49652 -13.49652 -0.073327362 -0.0131286 0.016097889 -0.22295138 -13.49652 0 1828500 -13.49652 -13.49652 -0.018309989 -0.0045537548 -0.015189468 -0.035186745 -13.49652 0 1828600 -13.49652 -13.49652 0.01702871 0.020211045 0.011527441 0.019347643 -13.49652 0 1828700 -13.49652 -13.49652 0.0015537923 0.0014456165 0.002046452 0.0011693084 -13.49652 0 1828800 -13.49652 -13.49652 0.0036660252 0.002593852 0.0068118009 0.0015924228 -13.49652 0 1828900 -13.49652 -13.49652 -9.8823697e-05 -0.00033891979 0.00020073475 -0.00015828605 -13.49652 0 1829000 -13.49652 -13.49652 -5.6444621e-05 -6.7963705e-05 -0.0001117385 1.0368346e-05 -13.49652 0 1829100 -13.49652 -13.49652 -9.2074338e-06 -1.3249786e-05 -3.547638e-06 -1.0824878e-05 -13.49652 0 1829163 -13.49652 -13.49652 -1.4490295e-09 4.4058534e-08 -3.0613458e-08 -1.7792165e-08 -13.49652 0 Loop time of 12.2438 on 1 procs for 1057 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4962868036 -13.4965201103 -13.4965201103 Force two-norm initial, final = 0.0779967 1.41114e-08 Force max component initial, final = 0.0643545 3.17486e-09 Final line search alpha, max atom move = 0.5 1.58743e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.894 | 11.894 | 11.894 | 0.0 | 97.14 Neigh | 0.048002 | 0.048002 | 0.048002 | 0.0 | 0.39 Comm | 0.05449 | 0.05449 | 0.05449 | 0.0 | 0.45 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.032269 | 0.032269 | 0.032269 | 0.0 | 0.26 Other | | 0.2146 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 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 : 1829163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829163 -13.492029 -13.492029 7.1276434 -5.9663647 8.6363705 18.712924 -13.492029 0 1829200 -13.492218 -13.492218 1.3416157 0.41895964 1.4931955 2.112692 -13.492218 0 1829300 -13.492231 -13.492231 -0.018909957 -0.048227702 -0.040500143 0.031997975 -13.492231 0 1829400 -13.492231 -13.492231 -0.025356504 -0.033540579 -0.029970897 -0.012558036 -13.492231 0 1829500 -13.492231 -13.492231 -0.0097438976 -0.013490874 0.0017313738 -0.017472192 -13.492231 0 1829600 -13.492231 -13.492231 0.0064427055 0.00092047202 0.010013636 0.0083940088 -13.492231 0 1829700 -13.492231 -13.492231 0.0021950859 0.0012877183 0.0065947059 -0.0012971667 -13.492231 0 1829800 -13.492231 -13.492231 0.00037682358 3.0322944e-05 0.00049633624 0.00060381156 -13.492231 0 1829869 -13.492231 -13.492231 -1.1715046e-07 -3.9035298e-07 -4.6127206e-06 4.6516222e-06 -13.492231 0 Loop time of 6.91514 on 1 procs for 706 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4920288797 -13.4922309789 -13.4922309789 Force two-norm initial, final = 0.0706919 3.7139e-07 Force max component initial, final = 0.0606258 9.78199e-08 Final line search alpha, max atom move = 0.5 4.89099e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6916 | 6.6916 | 6.6916 | 0.0 | 96.77 Neigh | 0.012589 | 0.012589 | 0.012589 | 0.0 | 0.18 Comm | 0.07643 | 0.07643 | 0.07643 | 0.0 | 1.11 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.01 Other | | 0.1335 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 1829869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829869 -13.488574 -13.488574 5.8343683 -4.2327608 6.4364126 15.299453 -13.488574 0 1829900 -13.488698 -13.488698 -0.16606484 0.1393307 -0.71771507 0.08018986 -13.488698 0 1830000 -13.488708 -13.488708 0.26045299 0.21581353 0.40727195 0.1582735 -13.488708 0 1830100 -13.488709 -13.488709 -0.066546305 -0.045384943 -0.19051087 0.036256901 -13.488709 0 1830200 -13.48871 -13.48871 -0.021710075 -0.016124729 0.16271118 -0.21171668 -13.48871 0 1830300 -13.48871 -13.48871 -0.0013950249 0.024882472 -0.0042827729 -0.024784774 -13.48871 0 1830400 -13.48871 -13.48871 0.0019290534 0.0068599605 0.0021348956 -0.0032076959 -13.48871 0 1830500 -13.48871 -13.48871 0.0062834702 0.0073744662 0.0089042173 0.0025717271 -13.48871 0 1830600 -13.48871 -13.48871 -0.00029593922 1.1249942e-05 -0.00036323401 -0.0005358336 -13.48871 0 1830700 -13.48871 -13.48871 -6.3321172e-05 -7.4272367e-05 -0.00021892838 0.00010323723 -13.48871 0 1830800 -13.48871 -13.48871 -2.1708453e-07 -4.2429181e-08 -2.5447972e-07 -3.5434469e-07 -13.48871 0 1830900 -13.48871 -13.48871 -6.5108947e-10 -5.1021385e-12 -9.9280226e-10 -9.5536399e-10 -13.48871 0 1830931 -13.48871 -13.48871 -5.1557689e-11 1.5783126e-11 5.8159823e-11 -2.2861601e-10 -13.48871 0 Loop time of 10.3218 on 1 procs for 1062 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4885741112 -13.4887098487 -13.4887098487 Force two-norm initial, final = 0.0564918 1.73264e-12 Force max component initial, final = 0.0495775 7.40802e-13 Final line search alpha, max atom move = 0.5 3.70401e-13 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9511 | 9.9511 | 9.9511 | 0.0 | 96.41 Neigh | 0.024669 | 0.024669 | 0.024669 | 0.0 | 0.24 Comm | 0.09159 | 0.09159 | 0.09159 | 0.0 | 0.89 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.01 Other | | 0.253 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 1830931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830931 -13.486142 -13.486142 4.1546639 -2.7464637 4.3412659 10.869189 -13.486142 0 1831000 -13.486209 -13.486209 -0.34234481 -0.27300738 -1.8802176 1.1261906 -13.486209 0 1831100 -13.486211 -13.486211 0.003388549 -0.0097487308 0.024775232 -0.0048608547 -13.486211 0 1831200 -13.486211 -13.486211 -0.025827885 0.0042867081 -0.061192385 -0.020577978 -13.486211 0 1831300 -13.486211 -13.486211 -0.0069865765 0.004402062 -0.011975302 -0.013386489 -13.486211 0 1831400 -13.486211 -13.486211 0.0016784248 0.0028645017 0.00031148371 0.001859289 -13.486211 0 1831500 -13.486211 -13.486211 -0.0026841056 0.0039188837 -0.0065912646 -0.0053799359 -13.486211 0 1831600 -13.486211 -13.486211 -1.2761615e-05 8.9818358e-05 -0.00017667284 4.8569641e-05 -13.486211 0 1831635 -13.486211 -13.486211 -1.8155907e-05 5.1500761e-05 -0.00010055415 -5.4143315e-06 -13.486211 0 Loop time of 6.38042 on 1 procs for 704 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4861419867 -13.4862108126 -13.4862108126 Force two-norm initial, final = 0.0396645 8.24136e-07 Force max component initial, final = 0.0352277 3.25938e-07 Final line search alpha, max atom move = 0.5 1.62969e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2064 | 6.2064 | 6.2064 | 0.0 | 97.27 Neigh | 0.0052538 | 0.0052538 | 0.0052538 | 0.0 | 0.08 Comm | 0.050692 | 0.050692 | 0.050692 | 0.0 | 0.79 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.01 Other | | 0.1171 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 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 : 1831635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831635 -13.484834 -13.484834 2.1409327 -1.7012642 2.2731086 5.8509536 -13.484834 0 1831700 -13.484854 -13.484854 -0.039952353 -0.074766878 -0.010459621 -0.034630559 -13.484854 0 1831800 -13.484854 -13.484854 -0.014594518 -0.026072755 -0.010557547 -0.0071532539 -13.484854 0 1831900 -13.484854 -13.484854 -0.0073579975 -0.007161768 -0.0056061323 -0.0093060922 -13.484854 0 1832000 -13.484854 -13.484854 0.0007733395 -0.00053672037 0.003933962 -0.0010772232 -13.484854 0 1832100 -13.484854 -13.484854 0.00033643757 0.00027579378 3.636199e-05 0.00069715694 -13.484854 0 1832200 -13.484854 -13.484854 -0.0015567334 -0.00076496864 -0.0021068759 -0.0017983556 -13.484854 0 1832300 -13.484854 -13.484854 6.062725e-05 5.6285169e-05 0.00013725469 -1.1658112e-05 -13.484854 0 1832341 -13.484854 -13.484854 4.052625e-09 9.5847167e-08 -6.9610541e-08 -1.407875e-08 -13.484854 0 Loop time of 6.75829 on 1 procs for 706 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4848337779 -13.484854079 -13.484854079 Force two-norm initial, final = 0.0214574 1.67351e-08 Force max component initial, final = 0.0189658 2.75312e-09 Final line search alpha, max atom move = 0.5 1.37656e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4997 | 6.4997 | 6.4997 | 0.0 | 96.17 Neigh | 0.0061231 | 0.0061231 | 0.0061231 | 0.0 | 0.09 Comm | 0.060832 | 0.060832 | 0.060832 | 0.0 | 0.90 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.01 Other | | 0.1906 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48329 ave 48329 max 48329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48329 Ave neighs/atom = 416.629 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 : 1832341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832341 -13.484692 -13.484692 0.20912836 -0.31416698 0.25473236 0.6868197 -13.484692 0 1832400 -13.484693 -13.484693 -0.010421729 -0.0083148644 -0.0051802768 -0.017770046 -13.484693 0 1832500 -13.484693 -13.484693 0.003412745 0.00136761 0.0035513458 0.0053192792 -13.484693 0 1832600 -13.484693 -13.484693 -0.0040271113 -0.0042234583 -0.0024548368 -0.0054030388 -13.484693 0 1832638 -13.484693 -13.484693 -0.00068918849 -8.3528014e-05 -0.00045774808 -0.0015262894 -13.484693 0 Loop time of 4.14314 on 1 procs for 297 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 = -13.4846922111 -13.48469253 -13.48469253 Force two-norm initial, final = 0.00263382 5.54514e-06 Force max component initial, final = 0.00222647 4.94777e-06 Final line search alpha, max atom move = 1 4.94777e-06 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.051 | 4.051 | 4.051 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015777 | 0.015777 | 0.015777 | 0.0 | 0.38 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Other | | 0.07591 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832638 -13.485727 -13.485727 -1.6239562 1.1638118 -1.679993 -4.3556876 -13.485727 0 1832700 -13.485737 -13.485737 -0.2635993 -0.18544409 0.0825032 -0.687857 -13.485737 0 1832800 -13.485738 -13.485738 -0.021292468 -0.00147219 -0.062288369 -0.00011684427 -13.485738 0 1832900 -13.485738 -13.485738 -0.010849046 -0.029262614 -0.011032373 0.0077478505 -13.485738 0 1833000 -13.485738 -13.485738 -0.012381471 -0.01033423 -0.01272712 -0.014083062 -13.485738 0 1833100 -13.485738 -13.485738 0.00092409734 0.0004549449 0.00077720167 0.0015401454 -13.485738 0 1833124 -13.485738 -13.485738 -9.2708697e-05 0.00013141961 -0.00020834541 -0.00020120029 -13.485738 0 Loop time of 4.91099 on 1 procs for 486 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4857265095 -13.4857377634 -13.4857377634 Force two-norm initial, final = 0.0158661 1.03336e-06 Force max component initial, final = 0.01412 6.7537e-07 Final line search alpha, max atom move = 1 6.7537e-07 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7503 | 4.7503 | 4.7503 | 0.0 | 96.73 Neigh | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.03 Comm | 0.024542 | 0.024542 | 0.024542 | 0.0 | 0.50 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.01 Other | | 0.1338 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 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 : 1833124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833124 -13.487904 -13.487904 -3.3453122 2.5318931 -3.5407772 -9.0270524 -13.487904 0 1833200 -13.487954 -13.487954 -0.026538712 0.023682574 -0.096554801 -0.0067439079 -13.487954 0 1833300 -13.487955 -13.487955 -0.00032516268 0.0059438095 -0.0046272534 -0.0022920442 -13.487955 0 1833400 -13.487955 -13.487955 -0.00022549178 0.0021540043 -0.0039980397 0.00116756 -13.487955 0 1833479 -13.487955 -13.487955 -8.9636428e-07 -4.5127244e-06 3.9198402e-06 -2.0962086e-06 -13.487955 0 Loop time of 3.79439 on 1 procs for 355 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4879042893 -13.4879545145 -13.4879545145 Force two-norm initial, final = 0.0330603 4.22466e-07 Force max component initial, final = 0.0292617 1.0279e-07 Final line search alpha, max atom move = 0.5 5.13949e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6682 | 3.6682 | 3.6682 | 0.0 | 96.67 Neigh | 0.010935 | 0.010935 | 0.010935 | 0.0 | 0.29 Comm | 0.018814 | 0.018814 | 0.018814 | 0.0 | 0.50 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.01 Other | | 0.09597 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 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 : 1833479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833479 -13.491129 -13.491129 -5.1010415 3.5532781 -5.452842 -13.403561 -13.491129 0 1833500 -13.491228 -13.491228 -0.77153721 -0.34651051 -0.87548656 -1.0926146 -13.491228 0 1833600 -13.491241 -13.491241 0.050389392 0.014209415 0.07319896 0.0637598 -13.491241 0 1833700 -13.491241 -13.491241 0.024269804 0.036302629 0.010498836 0.026007947 -13.491241 0 1833800 -13.491241 -13.491241 -0.00067389999 -0.011891753 0.0074230476 0.0024470056 -13.491241 0 1833900 -13.491241 -13.491241 -2.5866054e-05 0.00034943448 0.0002955078 -0.00072254044 -13.491241 0 1834000 -13.491241 -13.491241 -7.87332e-05 0.00014811708 0.00039331401 -0.0007776307 -13.491241 0 1834100 -13.491241 -13.491241 -0.00083215954 -0.00090668541 -0.00085932006 -0.00073047316 -13.491241 0 1834183 -13.491241 -13.491241 7.4418863e-06 -3.633792e-06 -5.0515795e-07 2.6464609e-05 -13.491241 0 Loop time of 8.31626 on 1 procs for 704 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4911291598 -13.4912408098 -13.4912408098 Force two-norm initial, final = 0.0491308 1.15309e-07 Force max component initial, final = 0.0434436 8.57794e-08 Final line search alpha, max atom move = 0.5 4.28897e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.065 | 8.065 | 8.065 | 0.0 | 96.98 Neigh | 0.0225 | 0.0225 | 0.0225 | 0.0 | 0.27 Comm | 0.048161 | 0.048161 | 0.048161 | 0.0 | 0.58 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.01 Other | | 0.1796 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 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 : 1834183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834183 -13.495219 -13.495219 -6.225899 5.0481309 -7.2189466 -16.506881 -13.495219 0 1834200 -13.495369 -13.495369 -0.57393392 -1.1360594 -0.56569909 -0.020043299 -13.495369 0 1834300 -13.495392 -13.495392 -0.038779563 0.077244592 -0.081903949 -0.11167933 -13.495392 0 1834400 -13.495393 -13.495393 -0.038138819 -0.083924198 -0.079553644 0.049061384 -13.495393 0 1834500 -13.495393 -13.495393 -0.020053323 -0.070067414 0.036030937 -0.026123493 -13.495393 0 1834600 -13.495393 -13.495393 -0.0027484962 -0.00041246373 -0.0034916358 -0.004341389 -13.495393 0 1834700 -13.495393 -13.495393 0.00041186982 0.0017380029 -0.0020580483 0.0015556548 -13.495393 0 1834800 -13.495393 -13.495393 2.3495029e-05 0.00010689651 -3.1053611e-05 -5.3578147e-06 -13.495393 0 1834889 -13.495393 -13.495393 9.9174063e-08 -6.7779002e-08 1.2460647e-07 2.4069472e-07 -13.495393 0 Loop time of 6.91937 on 1 procs for 706 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4952185972 -13.495392789 -13.495392789 Force two-norm initial, final = 0.0616746 2.22069e-08 Force max component initial, final = 0.0534929 5.43469e-09 Final line search alpha, max atom move = 0.5 2.71734e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.647 | 6.647 | 6.647 | 0.0 | 96.06 Neigh | 0.023487 | 0.023487 | 0.023487 | 0.0 | 0.34 Comm | 0.068082 | 0.068082 | 0.068082 | 0.0 | 0.98 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.01 Other | | 0.1798 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834889 -13.499811 -13.499811 -6.870024 6.5256225 -8.9301838 -18.205511 -13.499811 0 1834900 -13.499965 -13.499965 2.9259446 1.9698359 -5.6654719 12.47347 -13.499965 0 1835000 -13.500027 -13.500027 -0.026505365 0.014647206 -0.10725618 0.013092876 -13.500027 0 1835100 -13.500028 -13.500028 -0.0016304674 0.011514726 -0.019780174 0.0033740459 -13.500028 0 1835200 -13.500028 -13.500028 0.0051992571 -0.037949831 0.0021993937 0.051348209 -13.500028 0 1835300 -13.500028 -13.500028 0.00031297102 0.00029239709 -0.00081008714 0.0014566031 -13.500028 0 1835349 -13.500028 -13.500028 -8.2860828e-05 -0.00074893446 0.0003067941 0.00019355787 -13.500028 0 Loop time of 6.15395 on 1 procs for 460 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 = -13.4998109985 -13.5000275539 -13.5000275539 Force two-norm initial, final = 0.0701463 2.71328e-06 Force max component initial, final = 0.0589855 2.42563e-06 Final line search alpha, max atom move = 1 2.42563e-06 Iterations, force evaluations = 460 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8835 | 5.8835 | 5.8835 | 0.0 | 95.61 Neigh | 0.052327 | 0.052327 | 0.052327 | 0.0 | 0.85 Comm | 0.041708 | 0.041708 | 0.041708 | 0.0 | 0.68 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.01 Other | | 0.1756 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 1835349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835349 -13.504304 -13.504304 -6.5964503 8.1143498 -10.417365 -17.486336 -13.504304 0 1835400 -13.504497 -13.504497 -0.15795065 -0.19802316 -0.16038562 -0.11544317 -13.504497 0 1835500 -13.50451 -13.50451 -0.0036736708 0.0412862 0.032142662 -0.084449874 -13.50451 0 1835600 -13.50451 -13.50451 0.034613698 -0.0026930399 0.012131774 0.094402359 -13.50451 0 1835700 -13.50451 -13.50451 -0.0020236626 -0.0017551034 -0.0020247986 -0.0022910859 -13.50451 0 1835800 -13.50451 -13.50451 0.00043037331 -0.00036340916 0.00024391005 0.001410619 -13.50451 0 1835900 -13.50451 -13.50451 0.00088887763 0.0015540161 0.0020538799 -0.00094126313 -13.50451 0 1836000 -13.50451 -13.50451 -0.00045126833 -0.00028729805 -0.00046644648 -0.00060006046 -13.50451 0 1836065 -13.50451 -13.50451 2.207743e-06 4.5300212e-06 -7.2755845e-06 9.3687925e-06 -13.50451 0 Loop time of 7.97235 on 1 procs for 716 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5043037761 -13.504509963 -13.504509963 Force two-norm initial, final = 0.0720071 6.09798e-08 Force max component initial, final = 0.0566427 3.03497e-08 Final line search alpha, max atom move = 0.5 1.51749e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7245 | 7.7245 | 7.7245 | 0.0 | 96.89 Neigh | 0.051289 | 0.051289 | 0.051289 | 0.0 | 0.64 Comm | 0.041547 | 0.041547 | 0.041547 | 0.0 | 0.52 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.01 Other | | 0.1539 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 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 : 1836065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836065 -13.507768 -13.507768 -5.1502092 9.6122293 -11.495387 -13.567469 -13.507768 0 1836100 -13.507883 -13.507883 -0.69224271 0.16387907 -2.364653 0.12404576 -13.507883 0 1836200 -13.50789 -13.50789 0.52752912 0.19873034 0.89366372 0.4901933 -13.50789 0 1836300 -13.507891 -13.507891 0.023946248 0.11709683 0.15411021 -0.1993683 -13.507891 0 1836400 -13.507891 -13.507891 0.094503731 0.1185671 0.025953412 0.13899068 -13.507891 0 1836500 -13.507891 -13.507891 -0.00097502322 0.0026988375 -0.0028187242 -0.002805183 -13.507891 0 1836600 -13.507891 -13.507891 -0.00090934632 -0.00026443007 0.0012900724 -0.0037536813 -13.507891 0 1836700 -13.507891 -13.507891 -9.0175543e-05 0.00011891677 -0.00017170429 -0.00021773911 -13.507891 0 1836771 -13.507891 -13.507891 -2.1232417e-08 -3.2385169e-07 3.5360957e-08 2.2479348e-07 -13.507891 0 Loop time of 9.09647 on 1 procs for 706 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5077681631 -13.5078913796 -13.5078913796 Force two-norm initial, final = 0.0661143 5.72799e-08 Force max component initial, final = 0.0439391 1.28954e-08 Final line search alpha, max atom move = 0.5 6.44768e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8302 | 8.8302 | 8.8302 | 0.0 | 97.07 Neigh | 0.012744 | 0.012744 | 0.012744 | 0.0 | 0.14 Comm | 0.042397 | 0.042397 | 0.042397 | 0.0 | 0.47 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.01 Other | | 0.2101 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 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 : 1836771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836771 -13.508941 -13.508941 -1.5843643 11.271609 -11.775333 -4.2493688 -13.508941 0 1836800 -13.508962 -13.508962 0.33155189 0.20879138 0.18209398 0.60377032 -13.508962 0 1836900 -13.508962 -13.508962 -0.00037906233 0.011895781 -0.010469507 -0.0025634613 -13.508962 0 1837000 -13.508962 -13.508962 0.0031782574 0.0055506969 0.0049504781 -0.00096640282 -13.508962 0 1837100 -13.508962 -13.508962 0.00062991224 0.0013348873 0.0013626524 -0.00080780292 -13.508962 0 1837121 -13.508962 -13.508962 -0.00014783975 -0.00012870371 -5.3969634e-06 -0.00030941859 -13.508962 0 Loop time of 3.88105 on 1 procs for 350 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5089408441 -13.5089624896 -13.5089624896 Force two-norm initial, final = 0.0546273 1.32803e-06 Force max component initial, final = 0.0381291 1.00193e-06 Final line search alpha, max atom move = 1 1.00193e-06 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7605 | 3.7605 | 3.7605 | 0.0 | 96.89 Neigh | 0.0063496 | 0.0063496 | 0.0063496 | 0.0 | 0.16 Comm | 0.017904 | 0.017904 | 0.017904 | 0.0 | 0.46 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.01 Other | | 0.09579 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 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 : 1837121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837121 -13.506596 -13.506596 3.6090792 12.276082 -11.0222 9.5733556 -13.506596 0 1837200 -13.506661 -13.506661 0.13508293 0.063647639 0.52680824 -0.18520709 -13.506661 0 1837300 -13.506661 -13.506661 0.046381024 -0.012298295 0.13102998 0.020411384 -13.506661 0 1837400 -13.506661 -13.506661 0.0079285776 -0.0086820476 0.022298317 0.010169463 -13.506661 0 1837500 -13.506661 -13.506661 -0.00075486603 0.0001738931 -0.0010586803 -0.0013798109 -13.506661 0 1837600 -13.506661 -13.506661 -0.00050957115 -0.00086466125 -0.00014618991 -0.00051786228 -13.506661 0 1837700 -13.506661 -13.506661 -1.1787299e-06 -9.8186237e-07 -1.4253702e-06 -1.128957e-06 -13.506661 0 1837800 -13.506661 -13.506661 -6.6790183e-07 -3.504216e-07 -1.1570451e-06 -4.9623879e-07 -13.506661 0 1837819 -13.506661 -13.506661 1.5330731e-07 6.4129945e-07 -3.7681219e-07 1.9543468e-07 -13.506661 0 Loop time of 7.76136 on 1 procs for 698 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5065958407 -13.5066611876 -13.5066611876 Force two-norm initial, final = 0.0621267 2.49562e-09 Force max component initial, final = 0.0397486 2.07618e-09 Final line search alpha, max atom move = 1 2.07618e-09 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5051 | 7.5051 | 7.5051 | 0.0 | 96.70 Neigh | 0.0050638 | 0.0050638 | 0.0050638 | 0.0 | 0.07 Comm | 0.082034 | 0.082034 | 0.082034 | 0.0 | 1.06 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.01 Other | | 0.1681 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837819 -13.50024 -13.50024 9.8453788 12.152161 -9.2611439 26.64512 -13.50024 0 1837900 -13.500645 -13.500645 -1.4482549 -2.9213235 -1.4418763 0.018435074 -13.500645 0 1838000 -13.500647 -13.500647 -0.0028609523 0.034348636 -0.056719351 0.013787857 -13.500647 0 1838100 -13.500647 -13.500647 0.0096455233 0.0043990637 0.020813352 0.0037241543 -13.500647 0 1838200 -13.500647 -13.500647 0.0090246906 0.023853287 0.006298231 -0.003077446 -13.500647 0 1838300 -13.500647 -13.500647 -0.00049072306 -0.00091444762 -0.0012463894 0.00068866786 -13.500647 0 1838311 -13.500647 -13.500647 0.00018869753 -0.000261528 -0.00048750825 0.0013151288 -13.500647 0 Loop time of 4.76793 on 1 procs for 492 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 = -13.5002400232 -13.5006469884 -13.5006469884 Force two-norm initial, final = 0.101156 4.69881e-06 Force max component initial, final = 0.086283 4.25829e-06 Final line search alpha, max atom move = 1 4.25829e-06 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5859 | 4.5859 | 4.5859 | 0.0 | 96.18 Neigh | 0.029238 | 0.029238 | 0.029238 | 0.0 | 0.61 Comm | 0.05412 | 0.05412 | 0.05412 | 0.0 | 1.14 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.01 Other | | 0.09793 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838311 -13.490596 -13.490596 15.313844 10.542198 -6.9874359 42.386769 -13.490596 0 1838400 -13.491554 -13.491554 1.0071231 -0.2971927 1.7363588 1.5822031 -13.491554 0 1838500 -13.491558 -13.491558 -0.012808895 -0.020150762 -0.026152061 0.007876139 -13.491558 0 1838600 -13.491559 -13.491559 -0.0026372813 0.0004155092 -0.010737967 0.002410614 -13.491559 0 1838700 -13.491559 -13.491559 0.0024468083 -0.005717978 -4.9899431e-05 0.013108302 -13.491559 0 1838800 -13.491559 -13.491559 0.00027751129 0.0025637404 0.00038727819 -0.0021184847 -13.491559 0 1838900 -13.491559 -13.491559 1.840772e-05 2.97829e-05 1.453136e-05 1.0908901e-05 -13.491559 0 1838928 -13.491559 -13.491559 1.0575426e-05 0.00014573132 5.0089906e-05 -0.00016409495 -13.491559 0 Loop time of 7.07136 on 1 procs for 617 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 = -13.4905956338 -13.4915586154 -13.4915586154 Force two-norm initial, final = 0.146222 7.469e-07 Force max component initial, final = 0.137297 5.31459e-07 Final line search alpha, max atom move = 1 5.31459e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8388 | 6.8388 | 6.8388 | 0.0 | 96.71 Neigh | 0.042827 | 0.042827 | 0.042827 | 0.0 | 0.61 Comm | 0.033919 | 0.033919 | 0.033919 | 0.0 | 0.48 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.01 Other | | 0.1549 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838928 -13.479183 -13.479183 18.834643 7.9308686 -4.6535357 53.226596 -13.479183 0 1839000 -13.480588 -13.480588 -3.7931371 -5.2830872 -3.0369605 -3.0593637 -13.480588 0 1839100 -13.48063 -13.48063 -0.054204904 -0.031286122 -0.24769402 0.11636543 -13.48063 0 1839200 -13.480631 -13.480631 -0.036428308 -0.1678687 0.080469136 -0.021885359 -13.480631 0 1839300 -13.480631 -13.480631 -0.030195302 0.016146421 -0.049927245 -0.056805081 -13.480631 0 1839400 -13.480631 -13.480631 0.0028907478 0.0021998582 -0.013618829 0.020091214 -13.480631 0 1839500 -13.480631 -13.480631 0.014534171 0.016093144 0.016262243 0.011247124 -13.480631 0 1839600 -13.480631 -13.480631 -0.0002278363 -7.1807109e-05 5.4933965e-05 -0.00066663574 -13.480631 0 1839634 -13.480631 -13.480631 -2.2909484e-09 -7.5264591e-07 2.1808776e-06 -1.4351046e-06 -13.480631 0 Loop time of 7.6871 on 1 procs for 706 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.479183146 -13.4806311686 -13.4806311686 Force two-norm initial, final = 0.17879 6.26926e-07 Force max component initial, final = 0.172485 1.35444e-07 Final line search alpha, max atom move = 0.5 6.7722e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4479 | 7.4479 | 7.4479 | 0.0 | 96.89 Neigh | 0.048269 | 0.048269 | 0.048269 | 0.0 | 0.63 Comm | 0.039199 | 0.039199 | 0.039199 | 0.0 | 0.51 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.01 Other | | 0.1507 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 1839634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839634 -13.467449 -13.467449 20.3332 5.2113639 -2.9216527 58.709887 -13.467449 0 1839700 -13.469076 -13.469076 -0.44038902 -0.83178216 -2.9973352 2.5079503 -13.469076 0 1839800 -13.469126 -13.469126 -0.078998521 0.048775579 -0.13162392 -0.15414722 -13.469126 0 1839900 -13.469127 -13.469127 -0.0070874584 0.00046362575 -0.015802811 -0.0059231902 -13.469127 0 1840000 -13.469127 -13.469127 -0.03960123 -0.091309382 -0.013275301 -0.014219006 -13.469127 0 1840100 -13.469127 -13.469127 -0.0021710773 -0.0024912886 -0.00013228553 -0.0038896579 -13.469127 0 1840200 -13.469127 -13.469127 -1.2208607e-05 -7.2232913e-06 -5.518532e-06 -2.3883997e-05 -13.469127 0 1840250 -13.469127 -13.469127 -1.9763615e-06 -4.0322963e-06 -3.9439957e-06 2.0472076e-06 -13.469127 0 Loop time of 7.23936 on 1 procs for 616 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4674494997 -13.4691266252 -13.4691266252 Force two-norm initial, final = 0.195364 1.99548e-08 Force max component initial, final = 0.19036 1.30838e-08 Final line search alpha, max atom move = 1 1.30838e-08 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0226 | 7.0226 | 7.0226 | 0.0 | 97.01 Neigh | 0.041484 | 0.041484 | 0.041484 | 0.0 | 0.57 Comm | 0.034122 | 0.034122 | 0.034122 | 0.0 | 0.47 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.01 Other | | 0.1402 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 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 : 1840250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840250 -13.456293 -13.456293 19.927215 2.5193943 -1.6817872 58.944038 -13.456293 0 1840300 -13.457878 -13.457878 0.17457218 0.33502377 0.54246535 -0.35377258 -13.457878 0 1840400 -13.45794 -13.45794 0.042804476 -0.02315463 -0.10885314 0.2604212 -13.45794 0 1840500 -13.457942 -13.457942 0.044521577 -0.040167003 -0.093937957 0.26766969 -13.457942 0 1840600 -13.457943 -13.457943 -0.021203184 0.033499704 -0.16927171 0.072162454 -13.457943 0 1840700 -13.457943 -13.457943 0.059079408 0.082130991 0.05931246 0.035794772 -13.457943 0 1840800 -13.457943 -13.457943 0.0046537224 0.0061733047 0.004329681 0.0034581816 -13.457943 0 1840900 -13.457943 -13.457943 4.7127533e-07 1.9836103e-05 -1.0685772e-05 -7.7365049e-06 -13.457943 0 1840956 -13.457943 -13.457943 -5.9126742e-09 -8.9030055e-08 1.8442947e-07 -1.1313744e-07 -13.457943 0 Loop time of 8.63396 on 1 procs for 706 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4562932895 -13.4579431273 -13.4579431273 Force two-norm initial, final = 0.195417 2.23524e-08 Force max component initial, final = 0.191238 7.02623e-09 Final line search alpha, max atom move = 0.5 3.51311e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2397 | 8.2397 | 8.2397 | 0.0 | 95.43 Neigh | 0.10613 | 0.10613 | 0.10613 | 0.0 | 1.23 Comm | 0.058062 | 0.058062 | 0.058062 | 0.0 | 0.67 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.01 Other | | 0.229 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 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 : 1840956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840956 -13.44616 -13.44616 18.53825 0.52530794 -0.83839995 55.927841 -13.44616 0 1841000 -13.447555 -13.447555 1.0256153 -0.89326131 0.98200657 2.9881006 -13.447555 0 1841100 -13.447623 -13.447623 0.070041532 0.088228192 0.030482557 0.091413847 -13.447623 0 1841200 -13.447624 -13.447624 0.030472336 0.074840794 -0.02545578 0.042031994 -13.447624 0 1841300 -13.447625 -13.447625 -0.16217879 -0.18362401 -0.2508236 -0.052088777 -13.447625 0 1841400 -13.447625 -13.447625 -0.00097356081 -0.004301728 -4.0366484e-05 0.001421412 -13.447625 0 1841500 -13.447625 -13.447625 -0.00032183742 -0.0011561505 -0.0021117299 0.0023023681 -13.447625 0 1841600 -13.447625 -13.447625 8.064571e-05 0.001597577 -0.0034350681 0.0020794283 -13.447625 0 1841700 -13.447625 -13.447625 5.4304475e-05 0.00083601522 -0.00040615038 -0.00026695142 -13.447625 0 1841794 -13.447625 -13.447625 -3.1022696e-06 -8.9503573e-07 -2.0961334e-06 -6.3156396e-06 -13.447625 0 Loop time of 8.42647 on 1 procs for 838 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 = -13.4461604215 -13.4476254945 -13.4476254945 Force two-norm initial, final = 0.185198 2.65952e-08 Force max component initial, final = 0.181568 2.05027e-08 Final line search alpha, max atom move = 1 2.05027e-08 Iterations, force evaluations = 838 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1685 | 8.1685 | 8.1685 | 0.0 | 96.94 Neigh | 0.066001 | 0.066001 | 0.066001 | 0.0 | 0.78 Comm | 0.055586 | 0.055586 | 0.055586 | 0.0 | 0.66 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.01 Other | | 0.1352 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 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 : 1841794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841794 -13.437243 -13.437243 16.540705 -1.0434385 -0.39174002 51.057292 -13.437243 0 1841800 -13.438058 -13.438058 -8.6339652 -13.585157 -14.389367 2.0726287 -13.438058 0 1841900 -13.438449 -13.438449 0.79616662 1.9105053 -2.0908865 2.568881 -13.438449 0 1842000 -13.438452 -13.438452 0.009461799 -0.055414994 0.10283368 -0.019033286 -13.438452 0 1842100 -13.438452 -13.438452 0.00015838256 -0.084867567 0.085761677 -0.0004189622 -13.438452 0 1842200 -13.438452 -13.438452 -0.00023069037 -0.005947759 0.0011943991 0.0040612888 -13.438452 0 1842300 -13.438452 -13.438452 0.0020079117 -0.0051285778 -0.00077652135 0.011928834 -13.438452 0 1842361 -13.438452 -13.438452 3.5353729e-05 -0.0001357871 0.0010232132 -0.00078136486 -13.438452 0 Loop time of 5.66649 on 1 procs for 567 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4372426687 -13.4384522203 -13.4384522203 Force two-norm initial, final = 0.169063 4.4827e-06 Force max component initial, final = 0.16586 3.32565e-06 Final line search alpha, max atom move = 1 3.32565e-06 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4152 | 5.4152 | 5.4152 | 0.0 | 95.57 Neigh | 0.035618 | 0.035618 | 0.035618 | 0.0 | 0.63 Comm | 0.059895 | 0.059895 | 0.059895 | 0.0 | 1.06 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Other | | 0.1549 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 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 : 1842361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842361 -13.429564 -13.429564 14.29018 -1.7408032 -0.11452063 44.725864 -13.429564 0 1842400 -13.430445 -13.430445 0.1303301 -0.17036715 0.72450989 -0.16315246 -13.430445 0 1842500 -13.430502 -13.430502 -0.098780934 -0.052387746 -0.19266907 -0.051285981 -13.430502 0 1842600 -13.430503 -13.430503 0.0050949255 -0.008862332 0.036704012 -0.012556903 -13.430503 0 1842700 -13.430503 -13.430503 0.0027142243 0.019602774 0.0021059127 -0.013566014 -13.430503 0 1842800 -13.430503 -13.430503 -0.0032033742 -0.004416124 -0.0016944784 -0.00349952 -13.430503 0 1842900 -13.430503 -13.430503 -0.000486144 -0.00021436013 -0.00017717797 -0.0010668939 -13.430503 0 1843000 -13.430503 -13.430503 0.00016723019 0.00010078562 0.00019679692 0.00020410803 -13.430503 0 1843067 -13.430503 -13.430503 -2.980991e-08 4.3650607e-07 -9.4572773e-07 4.1979193e-07 -13.430503 0 Loop time of 7.53998 on 1 procs for 706 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4295636273 -13.4305027324 -13.4305027324 Force two-norm initial, final = 0.148212 9.41157e-08 Force max component initial, final = 0.145377 1.94953e-08 Final line search alpha, max atom move = 0.5 9.74763e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2576 | 7.2576 | 7.2576 | 0.0 | 96.26 Neigh | 0.024968 | 0.024968 | 0.024968 | 0.0 | 0.33 Comm | 0.048261 | 0.048261 | 0.048261 | 0.0 | 0.64 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.01 Other | | 0.2081 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 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 : 1843067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843067 -13.423059 -13.423059 12.211484 -1.9553505 0.031703603 38.558098 -13.423059 0 1843100 -13.423698 -13.423698 -2.1033865 -1.1689156 -1.9268588 -3.2143851 -13.423698 0 1843200 -13.423755 -13.423755 0.10205403 -2.1761838 0.63522304 1.8471229 -13.423755 0 1843300 -13.423758 -13.423758 0.033750444 0.059941477 0.022451738 0.018858117 -13.423758 0 1843400 -13.423758 -13.423758 0.027740453 0.0055128641 0.079232791 -0.0015242955 -13.423758 0 1843500 -13.423758 -13.423758 -0.00073030934 0.0088977528 0.0013755333 -0.012464214 -13.423758 0 1843600 -13.423758 -13.423758 -0.0061529953 0.0021929767 -0.0050338062 -0.015618156 -13.423758 0 1843700 -13.423758 -13.423758 -0.0025338022 -0.0016296904 -0.0028066379 -0.0031650784 -13.423758 0 1843800 -13.423758 -13.423758 -1.7361695e-05 -0.00039917667 6.9897255e-05 0.00027719433 -13.423758 0 1843887 -13.423758 -13.423758 -0.00025349055 -0.00011372905 -0.00033456584 -0.00031217676 -13.423758 0 Loop time of 8.22787 on 1 procs for 820 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 = -13.4230585543 -13.4237580087 -13.4237580087 Force two-norm initial, final = 0.127829 1.53734e-06 Force max component initial, final = 0.125395 1.08849e-06 Final line search alpha, max atom move = 1 1.08849e-06 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9056 | 7.9056 | 7.9056 | 0.0 | 96.08 Neigh | 0.033813 | 0.033813 | 0.033813 | 0.0 | 0.41 Comm | 0.065081 | 0.065081 | 0.065081 | 0.0 | 0.79 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.01 Other | | 0.2222 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1843887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843887 -13.417677 -13.417677 10.091863 -2.0222736 0.10067015 32.197193 -13.417677 0 1843900 -13.418071 -13.418071 -0.133062 0.3471788 0.3545695 -1.1009343 -13.418071 0 1844000 -13.418168 -13.418168 -0.20273019 0.22867482 -0.44462086 -0.39224451 -13.418168 0 1844100 -13.418169 -13.418169 0.10598234 0.28486452 0.066104276 -0.033021785 -13.418169 0 1844200 -13.418169 -13.418169 0.089969507 0.12688918 0.12029724 0.022722104 -13.418169 0 1844300 -13.41817 -13.41817 0.011376236 0.023538212 0.018928495 -0.0083379991 -13.41817 0 1844400 -13.41817 -13.41817 -0.010695539 0.018952902 0.038646694 -0.089686213 -13.41817 0 1844500 -13.41817 -13.41817 -0.003449546 -0.001831808 -0.0024378381 -0.0060789918 -13.41817 0 1844600 -13.41817 -13.41817 0.0024118545 0.0022108185 0.0021393395 0.0028854056 -13.41817 0 1844700 -13.41817 -13.41817 1.9572439e-06 4.9832599e-06 2.6765168e-06 -1.7880451e-06 -13.41817 0 1844800 -13.41817 -13.41817 3.2922954e-08 2.9066174e-08 9.1082072e-08 -2.1379383e-08 -13.41817 0 1844900 -13.41817 -13.41817 5.2091143e-10 9.2651043e-10 -4.0631599e-10 1.0425399e-09 -13.41817 0 1844909 -13.41817 -13.41817 2.9810276e-11 5.6836565e-11 4.8955909e-11 -1.6361646e-11 -13.41817 0 Loop time of 10.1606 on 1 procs for 1022 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4176770494 -13.4181697184 -13.4181697184 Force two-norm initial, final = 0.106819 4.35036e-13 Force max component initial, final = 0.104758 1.85006e-13 Final line search alpha, max atom move = 0.5 9.25028e-14 Iterations, force evaluations = 1022 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8754 | 9.8754 | 9.8754 | 0.0 | 97.19 Neigh | 0.026757 | 0.026757 | 0.026757 | 0.0 | 0.26 Comm | 0.051424 | 0.051424 | 0.051424 | 0.0 | 0.51 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.01 Other | | 0.2055 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1844909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844909 -13.41335 -13.41335 8.1139186 -1.8244367 0.17459456 25.991598 -13.41335 0 1845000 -13.413673 -13.413673 0.26940805 -0.17825241 0.19294123 0.79353532 -13.413673 0 1845100 -13.413675 -13.413675 0.015014244 0.018924758 0.0027817783 0.023336195 -13.413675 0 1845200 -13.413675 -13.413675 -0.047371017 -0.07706223 -0.056584391 -0.0084664314 -13.413675 0 1845300 -13.413675 -13.413675 0.0047479494 0.0055634767 0.0032598372 0.0054205343 -13.413675 0 1845400 -13.413675 -13.413675 0.0016055045 0.0027475844 0.0023438258 -0.0002748968 -13.413675 0 1845500 -13.413675 -13.413675 8.5061693e-05 0.0003438798 0.00080176769 -0.00089046241 -13.413675 0 1845561 -13.413675 -13.413675 -0.00040344688 -6.7925975e-05 -0.0002869464 -0.00085546827 -13.413675 0 Loop time of 5.94435 on 1 procs for 652 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 = -13.4133502766 -13.4136753254 -13.4136753254 Force two-norm initial, final = 0.0862787 3.46963e-06 Force max component initial, final = 0.0846005 2.7845e-06 Final line search alpha, max atom move = 1 2.7845e-06 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7212 | 5.7212 | 5.7212 | 0.0 | 96.25 Neigh | 0.022476 | 0.022476 | 0.022476 | 0.0 | 0.38 Comm | 0.049386 | 0.049386 | 0.049386 | 0.0 | 0.83 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.01 Other | | 0.1504 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1845561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845561 -13.410027 -13.410027 5.9984325 -1.8980968 0.013951126 19.879443 -13.410027 0 1845600 -13.410211 -13.410211 0.047746992 0.034870165 0.097828347 0.010542465 -13.410211 0 1845700 -13.41022 -13.41022 -0.028886416 -0.03152601 -0.028962375 -0.026170863 -13.41022 0 1845800 -13.41022 -13.41022 -0.0071131617 -0.0015122884 -0.0099567011 -0.0098704956 -13.41022 0 1845900 -13.41022 -13.41022 -0.013430907 -0.026962435 -0.030558165 0.01722788 -13.41022 0 1846000 -13.41022 -13.41022 -0.027865392 -0.036271418 -0.035278572 -0.012046188 -13.41022 0 1846100 -13.41022 -13.41022 0.00028334728 0.00026993963 0.00038437521 0.000195727 -13.41022 0 1846200 -13.41022 -13.41022 -6.2044939e-06 -3.7864063e-06 5.5105374e-06 -2.0337613e-05 -13.41022 0 1846224 -13.41022 -13.41022 -3.8645123e-05 -3.6056335e-05 -5.0726557e-05 -2.9152476e-05 -13.41022 0 Loop time of 5.49212 on 1 procs for 663 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 = -13.410026581 -13.410220339 -13.410220339 Force two-norm initial, final = 0.0661331 2.23963e-07 Force max component initial, final = 0.0647272 1.65202e-07 Final line search alpha, max atom move = 1 1.65202e-07 Iterations, force evaluations = 663 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3451 | 5.3451 | 5.3451 | 0.0 | 97.32 Neigh | 0.014107 | 0.014107 | 0.014107 | 0.0 | 0.26 Comm | 0.033238 | 0.033238 | 0.033238 | 0.0 | 0.61 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.01 Other | | 0.09872 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1846224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846224 -13.407656 -13.407656 4.4441749 -1.0241613 0.10860553 14.24808 -13.407656 0 1846300 -13.407756 -13.407756 0.37018486 0.54317088 0.46406961 0.10331408 -13.407756 0 1846400 -13.407756 -13.407756 0.050067991 0.064818295 0.066694302 0.018691376 -13.407756 0 1846500 -13.407756 -13.407756 0.014420978 0.019204423 0.02027852 0.003779992 -13.407756 0 1846600 -13.407757 -13.407757 0.00022359367 -0.0026231002 -0.0040236525 0.0073175336 -13.407757 0 1846700 -13.407757 -13.407757 2.4668347e-05 0.00020062851 0.00026319722 -0.00038982069 -13.407757 0 1846800 -13.407757 -13.407757 7.0570113e-05 -3.0709062e-05 8.5017367e-05 0.00015740203 -13.407757 0 1846900 -13.407757 -13.407757 1.0056327e-05 2.6483035e-05 3.0463084e-06 6.3963843e-07 -13.407757 0 1846934 -13.407757 -13.407757 1.3059875e-08 1.2507413e-08 8.4814267e-08 -5.8142054e-08 -13.407757 0 Loop time of 8.10428 on 1 procs for 710 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4076559726 -13.4077565128 -13.4077565128 Force two-norm initial, final = 0.0473071 4.59449e-09 Force max component initial, final = 0.0464033 1.17768e-09 Final line search alpha, max atom move = 0.5 5.88841e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8999 | 7.8999 | 7.8999 | 0.0 | 97.48 Neigh | 0.0097239 | 0.0097239 | 0.0097239 | 0.0 | 0.12 Comm | 0.064534 | 0.064534 | 0.064534 | 0.0 | 0.80 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.01 Other | | 0.129 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 1846934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846934 -13.406197 -13.406197 2.5984368 -0.81757074 -0.01759999 8.6304811 -13.406197 0 1847000 -13.406233 -13.406233 -0.073513696 0.18482884 -0.029962655 -0.37540727 -13.406233 0 1847100 -13.406235 -13.406235 0.024469041 -0.034381033 0.046895601 0.060892556 -13.406235 0 1847200 -13.406235 -13.406235 -0.0093753755 0.0011205005 -0.010425363 -0.018821264 -13.406235 0 1847300 -13.406235 -13.406235 0.0023570588 0.0038568159 0.0013783935 0.0018359669 -13.406235 0 1847400 -13.406235 -13.406235 -0.025638136 -0.031476535 -0.043762665 -0.0016752089 -13.406235 0 1847500 -13.406235 -13.406235 0.007405419 0.0049007869 0.0080359519 0.0092795181 -13.406235 0 1847600 -13.406235 -13.406235 -0.00063343033 0.0005573867 -0.0003118676 -0.0021458101 -13.406235 0 1847700 -13.406235 -13.406235 -0.0031368377 -0.00013230996 -0.0046271857 -0.0046510174 -13.406235 0 1847800 -13.406235 -13.406235 8.3490002e-05 -0.00015242094 4.0389555e-05 0.00036250139 -13.406235 0 1847857 -13.406235 -13.406235 -8.2832859e-06 -5.90544e-06 -8.5476661e-06 -1.0396752e-05 -13.406235 0 Loop time of 8.29967 on 1 procs for 923 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 = -13.4061971635 -13.4062353391 -13.4062353391 Force two-norm initial, final = 0.028713 5.46491e-08 Force max component initial, final = 0.0281132 3.38668e-08 Final line search alpha, max atom move = 1 3.38668e-08 Iterations, force evaluations = 923 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0278 | 8.0278 | 8.0278 | 0.0 | 96.72 Neigh | 0.0071893 | 0.0071893 | 0.0071893 | 0.0 | 0.09 Comm | 0.074045 | 0.074045 | 0.074045 | 0.0 | 0.89 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.01 Other | | 0.1894 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 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 : 1847857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847857 -13.405643 -13.405643 0.88431446 -0.41735662 -0.011156157 3.0814562 -13.405643 0 1847900 -13.405648 -13.405648 -0.0085075483 -0.053183037 -0.046998213 0.074658605 -13.405648 0 1848000 -13.405649 -13.405649 -0.02817833 -0.051922107 0.059112805 -0.091725689 -13.405649 0 1848100 -13.405649 -13.405649 0.014787275 0.040151635 -0.0030216833 0.0072318727 -13.405649 0 1848200 -13.405649 -13.405649 -0.003774219 -0.00748287 0.027609974 -0.031449761 -13.405649 0 1848300 -13.405649 -13.405649 3.9568338e-05 -8.3139752e-05 4.3701353e-05 0.00015814341 -13.405649 0 1848400 -13.405649 -13.405649 -1.3345189e-06 -2.4088388e-06 -4.0675434e-06 2.4728254e-06 -13.405649 0 1848500 -13.405649 -13.405649 -4.856059e-08 -6.4727467e-08 -6.4732541e-08 -1.6221762e-08 -13.405649 0 1848567 -13.405649 -13.405649 5.4356697e-10 -1.1743604e-08 1.157675e-09 1.221663e-08 -13.405649 0 Loop time of 7.23653 on 1 procs for 710 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4056432661 -13.405648712 -13.405648712 Force two-norm initial, final = 0.0103237 6.68431e-11 Force max component initial, final = 0.0100388 3.97995e-11 Final line search alpha, max atom move = 0.5 1.98997e-11 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9932 | 6.9932 | 6.9932 | 0.0 | 96.64 Neigh | 0.003932 | 0.003932 | 0.003932 | 0.0 | 0.05 Comm | 0.07889 | 0.07889 | 0.07889 | 0.0 | 1.09 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.01 Other | | 0.1595 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848567 -13.40597 -13.40597 -0.41696629 0.25125366 0.10549294 -1.6076454 -13.40597 0 1848600 -13.405971 -13.405971 -0.062942941 -0.040539106 -0.14053878 -0.0077509403 -13.405971 0 1848700 -13.405971 -13.405971 -0.032842015 -0.0062162999 -0.053541721 -0.038768024 -13.405971 0 1848800 -13.405971 -13.405971 0.0066280111 0.0089443583 0.0071237064 0.0038159686 -13.405971 0 1848900 -13.405971 -13.405971 -7.4369576e-05 0.003696548 0.0024154253 -0.0063350821 -13.405971 0 1849000 -13.405971 -13.405971 -6.099809e-07 -7.3887941e-06 -9.2641121e-06 1.4822964e-05 -13.405971 0 1849100 -13.405971 -13.405971 1.7570104e-07 2.0284397e-07 1.3757385e-07 1.8668531e-07 -13.405971 0 1849200 -13.405971 -13.405971 -5.7637621e-08 -8.0370303e-08 -6.4121147e-09 -8.6130444e-08 -13.405971 0 1849255 -13.405971 -13.405971 1.3502442e-11 5.9005823e-12 -2.6983029e-11 6.1589773e-11 -13.405971 0 Loop time of 7.25894 on 1 procs for 688 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4059697714 -13.4059713677 -13.4059713677 Force two-norm initial, final = 0.00542025 5.20602e-13 Force max component initial, final = 0.00523762 2.00656e-13 Final line search alpha, max atom move = 1 2.00656e-13 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0308 | 7.0308 | 7.0308 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050499 | 0.050499 | 0.050499 | 0.0 | 0.70 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.01 Other | | 0.1767 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849255 -13.407188 -13.407188 -1.8957029 0.75569427 0.14176063 -6.5845636 -13.407188 0 1849300 -13.407212 -13.407212 -0.030532843 -0.12167665 0.1680041 -0.13792598 -13.407212 0 1849400 -13.407212 -13.407212 -0.0036553603 0.029458803 -0.00076092542 -0.039663958 -13.407212 0 1849500 -13.407213 -13.407213 0.007026222 -0.040509225 -0.024178427 0.085766318 -13.407213 0 1849600 -13.407213 -13.407213 -0.022571169 -0.013449842 -0.057869306 0.0036056405 -13.407213 0 1849700 -13.407213 -13.407213 -0.0020859378 -0.006303945 -0.0054927252 0.005538857 -13.407213 0 1849800 -13.407213 -13.407213 0.00061321084 0.00054358341 0.00029819434 0.00099785476 -13.407213 0 1849900 -13.407213 -13.407213 2.8625696e-07 -8.1571778e-07 2.5599073e-06 -8.8541862e-07 -13.407213 0 1849961 -13.407213 -13.407213 -2.6884282e-09 -4.8069425e-09 -1.9871251e-09 -1.271217e-09 -13.407213 0 Loop time of 8.37343 on 1 procs for 706 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4071883184 -13.4072126608 -13.4072126608 Force two-norm initial, final = 0.021979 1.16991e-09 Force max component initial, final = 0.0214517 2.31031e-10 Final line search alpha, max atom move = 0.5 1.15516e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0888 | 8.0888 | 8.0888 | 0.0 | 96.60 Neigh | 0.0055592 | 0.0055592 | 0.0055592 | 0.0 | 0.07 Comm | 0.079985 | 0.079985 | 0.079985 | 0.0 | 0.96 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.01 Other | | 0.198 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1849961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849961 -13.409317 -13.409317 -3.7392857 0.81913603 -0.22010604 -11.816887 -13.409317 0 1850000 -13.409388 -13.409388 0.077380796 0.85158131 -0.80726838 0.18782945 -13.409388 0 1850100 -13.409393 -13.409393 -0.015926967 -0.0095007524 -0.043092019 0.0048118708 -13.409393 0 1850200 -13.409393 -13.409393 0.0011205684 -0.00079101535 -0.0041346598 0.0082873802 -13.409393 0 1850300 -13.409393 -13.409393 0.008222426 0.017784882 0.0096759859 -0.0027935898 -13.409393 0 1850400 -13.409393 -13.409393 -6.9746345e-05 -1.904332e-05 0.00015206783 -0.00034226355 -13.409393 0 1850500 -13.409393 -13.409393 3.1732464e-05 4.2991913e-05 -7.3044551e-05 0.00012525003 -13.409393 0 1850600 -13.409393 -13.409393 -7.688233e-08 -6.941852e-08 -4.5059537e-08 -1.1616893e-07 -13.409393 0 1850700 -13.409393 -13.409393 5.2351018e-08 3.9732774e-08 1.0403374e-08 1.0691691e-07 -13.409393 0 1850800 -13.409393 -13.409393 6.5516833e-09 9.4972754e-09 5.978551e-09 4.1792235e-09 -13.409393 0 1850875 -13.409393 -13.409393 -9.0886516e-11 -8.8162841e-12 -1.4462519e-10 -1.1921808e-10 -13.409393 0 Loop time of 8.10144 on 1 procs for 914 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 = -13.4093171815 -13.4093931455 -13.4093931455 Force two-norm initial, final = 0.0392375 7.06602e-13 Force max component initial, final = 0.0384944 4.71056e-13 Final line search alpha, max atom move = 1 4.71056e-13 Iterations, force evaluations = 914 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8495 | 7.8495 | 7.8495 | 0.0 | 96.89 Neigh | 0.01142 | 0.01142 | 0.01142 | 0.0 | 0.14 Comm | 0.047848 | 0.047848 | 0.047848 | 0.0 | 0.59 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.01 Other | | 0.1915 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1850875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850875 -13.412395 -13.412395 -5.1971069 1.1940455 -0.08665343 -16.698713 -13.412395 0 1850900 -13.412527 -13.412527 -0.53950831 0.0096341355 -0.35324027 -1.2749188 -13.412527 0 1851000 -13.412549 -13.412549 0.11877764 0.32074714 -0.063299541 0.09888532 -13.412549 0 1851100 -13.412549 -13.412549 -0.0018314035 0.0013216982 0.0021324473 -0.008948356 -13.412549 0 1851200 -13.412549 -13.412549 0.00034476693 5.1002826e-05 0.00029398076 0.00068931721 -13.412549 0 1851300 -13.412549 -13.412549 -0.00013068571 -0.00011545065 -0.0012948729 0.0010182664 -13.412549 0 1851400 -13.412549 -13.412549 2.4369092e-05 3.0788327e-05 3.7123584e-05 5.1953643e-06 -13.412549 0 1851500 -13.412549 -13.412549 -2.0889252e-05 -3.5031294e-05 -1.8036916e-05 -9.5995453e-06 -13.412549 0 1851586 -13.412549 -13.412549 3.6028154e-09 -5.1860263e-07 8.4440046e-07 -3.1498939e-07 -13.412549 0 Loop time of 6.97655 on 1 procs for 711 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4123946039 -13.4125488687 -13.4125488687 Force two-norm initial, final = 0.0554433 5.17884e-09 Force max component initial, final = 0.0543881 2.74964e-09 Final line search alpha, max atom move = 0.5 1.37482e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7589 | 6.7589 | 6.7589 | 0.0 | 96.88 Neigh | 0.035172 | 0.035172 | 0.035172 | 0.0 | 0.50 Comm | 0.050407 | 0.050407 | 0.050407 | 0.0 | 0.72 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.01 Other | | 0.1311 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1851586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851586 -13.416465 -13.416465 -6.7325693 1.5695635 -0.24830175 -21.51897 -13.416465 0 1851600 -13.416653 -13.416653 1.6183235 -2.4191593 5.5345598 1.73957 -13.416653 0 1851700 -13.416725 -13.416725 -0.016235576 -0.070521325 0.20631494 -0.18450035 -13.416725 0 1851800 -13.416727 -13.416727 -0.04022598 -0.11945834 -0.043807349 0.042587749 -13.416727 0 1851900 -13.416727 -13.416727 0.085649836 0.154409 0.08660775 0.015932757 -13.416727 0 1852000 -13.416727 -13.416727 0.030974472 0.026988873 0.056397722 0.0095368198 -13.416727 0 1852100 -13.416727 -13.416727 0.0050709936 0.0075065914 0.0089878478 -0.0012814585 -13.416727 0 1852200 -13.416727 -13.416727 0.0057153207 0.006985164 0.005358145 0.0048026532 -13.416727 0 1852300 -13.416727 -13.416727 0.0063869819 -0.0010502911 0.014080802 0.0061304349 -13.416727 0 1852400 -13.416727 -13.416727 0.0091930143 0.0091429719 0.010904136 0.0075319344 -13.416727 0 1852500 -13.416727 -13.416727 2.4923565e-05 -0.0041662108 0.0036013987 0.00063958282 -13.416727 0 1852600 -13.416727 -13.416727 -0.0053356919 -0.005935088 -0.0047072021 -0.0053647857 -13.416727 0 1852700 -13.416727 -13.416727 -2.5096136e-05 3.0105168e-07 -1.0732252e-05 -6.4857208e-05 -13.416727 0 1852705 -13.416727 -13.416727 -2.4750715e-06 -6.4342323e-05 -2.0056971e-05 7.697408e-05 -13.416727 0 Loop time of 8.76619 on 1 procs for 1119 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4164653311 -13.4167270326 -13.4167270326 Force two-norm initial, final = 0.0714549 7.3003e-07 Force max component initial, final = 0.0700711 2.50645e-07 Final line search alpha, max atom move = 0.5 1.25322e-07 Iterations, force evaluations = 1119 2235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5289 | 8.5289 | 8.5289 | 0.0 | 97.29 Neigh | 0.024302 | 0.024302 | 0.024302 | 0.0 | 0.28 Comm | 0.054203 | 0.054203 | 0.054203 | 0.0 | 0.62 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.01 Other | | 0.1573 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852705 -13.421589 -13.421589 -8.1106365 1.7482168 0.045451657 -26.125578 -13.421589 0 1852800 -13.421977 -13.421977 0.41493826 -0.17795386 0.23023715 1.1925315 -13.421977 0 1852900 -13.421983 -13.421983 0.073423078 0.0040623637 0.33797415 -0.12176728 -13.421983 0 1853000 -13.421984 -13.421984 -0.28379906 -0.079364243 -0.40317614 -0.36885681 -13.421984 0 1853100 -13.421986 -13.421986 0.040609533 0.034932406 0.02534671 0.061549482 -13.421986 0 1853200 -13.421986 -13.421986 0.021249303 -0.0048515746 -0.012781247 0.081380729 -13.421986 0 1853300 -13.421986 -13.421986 -0.0040951313 -0.0025220621 -0.0022710139 -0.0074923178 -13.421986 0 1853400 -13.421986 -13.421986 0.00027660827 0.0002966179 0.00025960647 0.00027360042 -13.421986 0 1853418 -13.421986 -13.421986 4.22235e-06 6.9846328e-05 5.2120801e-05 -0.00010930008 -13.421986 0 Loop time of 6.33808 on 1 procs for 713 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4215890109 -13.4219861822 -13.4219861822 Force two-norm initial, final = 0.0867192 6.50706e-07 Force max component initial, final = 0.0850449 3.55796e-07 Final line search alpha, max atom move = 0.5 1.77898e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1303 | 6.1303 | 6.1303 | 0.0 | 96.72 Neigh | 0.024854 | 0.024854 | 0.024854 | 0.0 | 0.39 Comm | 0.079651 | 0.079651 | 0.079651 | 0.0 | 1.26 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.01 Other | | 0.1023 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 1853418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853418 -13.42782 -13.42782 -9.7069195 1.5997564 0.072179892 -30.792695 -13.42782 0 1853500 -13.428377 -13.428377 -0.23553815 -0.36291093 -0.013720796 -0.32998271 -13.428377 0 1853600 -13.428385 -13.428385 -0.039692166 -0.11510083 0.014730137 -0.018705804 -13.428385 0 1853700 -13.428385 -13.428385 -0.029899136 -0.0034944359 -0.014024984 -0.072177987 -13.428385 0 1853800 -13.428385 -13.428385 -0.0029159271 -0.014959601 -0.0054955892 0.011707409 -13.428385 0 1853900 -13.428385 -13.428385 -0.00081736561 -0.0015374929 -0.0026937014 0.0017790975 -13.428385 0 1854000 -13.428385 -13.428385 -0.0036482652 -0.0033602395 -0.010008801 0.0024242444 -13.428385 0 1854100 -13.428385 -13.428385 -0.0019410211 -0.002144748 -0.0035576322 -0.000120683 -13.428385 0 1854200 -13.428385 -13.428385 0.00015220537 -0.00054792469 0.00063085872 0.00037368208 -13.428385 0 1854300 -13.428385 -13.428385 0.00014695398 0.00036995795 1.2707285e-05 5.8196694e-05 -13.428385 0 1854400 -13.428385 -13.428385 -8.2882806e-06 -3.1594152e-05 -2.04661e-05 2.719541e-05 -13.428385 0 1854475 -13.428385 -13.428385 2.9517822e-09 -2.8630287e-08 2.9142684e-08 8.3429497e-09 -13.428385 0 Loop time of 9.12874 on 1 procs for 1057 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.427820193 -13.428385048 -13.428385048 Force two-norm initial, final = 0.102117 6.78152e-09 Force max component initial, final = 0.1002 1.35183e-09 Final line search alpha, max atom move = 0.5 6.75914e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7962 | 8.7962 | 8.7962 | 0.0 | 96.36 Neigh | 0.033759 | 0.033759 | 0.033759 | 0.0 | 0.37 Comm | 0.084667 | 0.084667 | 0.084667 | 0.0 | 0.93 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.01 Other | | 0.2126 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 1854475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854475 -13.435217 -13.435217 -11.263381 1.3362629 0.16393868 -35.290345 -13.435217 0 1854500 -13.435867 -13.435867 -1.5273526 -1.4143131 4.018836 -7.1865806 -13.435867 0 1854600 -13.435959 -13.435959 1.8639094 1.8160093 1.4291945 2.3465244 -13.435959 0 1854700 -13.435976 -13.435976 -0.050288737 -0.069863431 -0.080188788 -0.00081399243 -13.435976 0 1854800 -13.435977 -13.435977 0.0018425708 -0.014242464 -0.0029907979 0.022760974 -13.435977 0 1854900 -13.435977 -13.435977 0.0012721887 0.00057572925 0.00026076311 0.0029800736 -13.435977 0 1855000 -13.435977 -13.435977 0.0003633832 0.0064374466 0.0044168833 -0.0097641804 -13.435977 0 1855100 -13.435977 -13.435977 -0.00038488256 -0.00038035672 -0.00033411514 -0.00044017582 -13.435977 0 1855200 -13.435977 -13.435977 -7.7335161e-07 -1.8892988e-05 1.9389506e-05 -2.816573e-06 -13.435977 0 1855206 -13.435977 -13.435977 -6.2825543e-07 -4.4781506e-05 -3.233102e-05 7.5227759e-05 -13.435977 0 Loop time of 6.23894 on 1 procs for 731 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4352168875 -13.435976571 -13.435976571 Force two-norm initial, final = 0.116953 4.74079e-07 Force max component initial, final = 0.114784 2.44685e-07 Final line search alpha, max atom move = 0.5 1.22342e-07 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9311 | 5.9311 | 5.9311 | 0.0 | 95.07 Neigh | 0.053607 | 0.053607 | 0.053607 | 0.0 | 0.86 Comm | 0.084062 | 0.084062 | 0.084062 | 0.0 | 1.35 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.01 Other | | 0.1692 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 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 : 1855206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855206 -13.443809 -13.443809 -12.875644 0.79052707 0.19009537 -39.607553 -13.443809 0 1855300 -13.444771 -13.444771 1.9702209 1.2030162 2.1204589 2.5871875 -13.444771 0 1855400 -13.444782 -13.444782 0.0098769658 -0.0026828873 -0.025486598 0.057800383 -13.444782 0 1855500 -13.444782 -13.444782 0.0021219789 -0.0020155867 -0.0045202636 0.012901787 -13.444782 0 1855600 -13.444782 -13.444782 -0.00029886633 -0.0013227146 -0.001262146 0.0016882616 -13.444782 0 1855700 -13.444782 -13.444782 -0.013003438 -0.020647258 -0.0114168 -0.0069462553 -13.444782 0 1855800 -13.444782 -13.444782 -0.00031984255 -0.00013465234 -0.0002945795 -0.00053029579 -13.444782 0 1855900 -13.444782 -13.444782 6.0887552e-06 0.00034714788 6.3583772e-05 -0.00039246539 -13.444782 0 1855935 -13.444782 -13.444782 -1.4415388e-06 -1.9591739e-06 -2.8406146e-06 4.7517215e-07 -13.444782 0 Loop time of 8.81509 on 1 procs for 729 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4438089058 -13.4447819189 -13.4447819189 Force two-norm initial, final = 0.13117 6.1572e-08 Force max component initial, final = 0.12876 1.19088e-08 Final line search alpha, max atom move = 0.5 5.95442e-09 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4473 | 8.4473 | 8.4473 | 0.0 | 95.83 Neigh | 0.061563 | 0.061563 | 0.061563 | 0.0 | 0.70 Comm | 0.055556 | 0.055556 | 0.055556 | 0.0 | 0.63 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.01 Other | | 0.2496 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1855935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855935 -13.453565 -13.453565 -14.385615 -0.15489727 0.50429423 -43.506241 -13.453565 0 1856000 -13.454717 -13.454717 -0.3880481 -0.030344558 -0.14302719 -0.99077256 -13.454717 0 1856100 -13.454753 -13.454753 0.092484862 0.12338533 0.0083693226 0.14569993 -13.454753 0 1856200 -13.454753 -13.454753 0.051907309 0.026388348 0.04645806 0.082875519 -13.454753 0 1856300 -13.454754 -13.454754 -0.070564922 -0.35294562 0.23230682 -0.09105597 -13.454754 0 1856400 -13.454754 -13.454754 0.027977052 0.024501419 0.043370353 0.016059385 -13.454754 0 1856500 -13.454754 -13.454754 -0.0010895295 0.0014143229 -0.00096078976 -0.0037221216 -13.454754 0 1856600 -13.454754 -13.454754 -0.00010445665 -0.00015320177 -0.00016651389 6.345696e-06 -13.454754 0 1856641 -13.454754 -13.454754 -1.7349581e-07 -6.7823294e-08 -3.0390197e-07 -1.4876218e-07 -13.454754 0 Loop time of 8.19762 on 1 procs for 706 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4535652295 -13.4547539705 -13.4547539705 Force two-norm initial, final = 0.144017 6.43162e-08 Force max component initial, final = 0.141354 1.45977e-08 Final line search alpha, max atom move = 0.5 7.29886e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8308 | 7.8308 | 7.8308 | 0.0 | 95.53 Neigh | 0.030791 | 0.030791 | 0.030791 | 0.0 | 0.38 Comm | 0.086784 | 0.086784 | 0.086784 | 0.0 | 1.06 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.01 Other | | 0.2482 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 1856641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856641 -13.464335 -13.464335 -15.390133 -1.4999301 0.97410114 -45.644569 -13.464335 0 1856700 -13.465638 -13.465638 0.82515808 0.18971671 1.2311893 1.0545682 -13.465638 0 1856800 -13.465689 -13.465689 0.11088086 0.15090185 0.1753349 0.0064058259 -13.465689 0 1856900 -13.465691 -13.465691 -0.12864354 -0.25909005 -0.023277234 -0.10356334 -13.465691 0 1857000 -13.465692 -13.465692 0.0095761516 0.0050646575 0.021609436 0.0020543616 -13.465692 0 1857100 -13.465692 -13.465692 0.016713992 -0.017094407 -0.0133945 0.080630883 -13.465692 0 1857200 -13.465692 -13.465692 -0.0072885022 -0.0078803208 -0.0063716236 -0.0076135621 -13.465692 0 1857300 -13.465692 -13.465692 0.00058041644 0.00087844655 0.0014162703 -0.00055346748 -13.465692 0 1857400 -13.465692 -13.465692 -0.00014141077 -3.0773658e-05 -0.00016677581 -0.00022668285 -13.465692 0 1857500 -13.465692 -13.465692 8.0765996e-05 0.00016435665 -5.2738919e-05 0.00013068026 -13.465692 0 1857600 -13.465692 -13.465692 -2.2242582e-08 1.7294365e-07 1.0507532e-06 -1.2904246e-06 -13.465692 0 1857700 -13.465692 -13.465692 1.7320725e-10 -6.1617176e-11 2.0185567e-09 -1.4373178e-09 -13.465692 0 1857797 -13.465692 -13.465692 -6.4939907e-09 -3.8483308e-09 -1.1246545e-08 -4.387096e-09 -13.465692 0 Loop time of 12.5868 on 1 procs for 1156 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 = -13.4643354545 -13.4656918184 -13.4656918184 Force two-norm initial, final = 0.151234 4.16587e-11 Force max component initial, final = 0.148211 3.64969e-11 Final line search alpha, max atom move = 1 3.64969e-11 Iterations, force evaluations = 1156 2309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.166 | 12.166 | 12.166 | 0.0 | 96.66 Neigh | 0.071269 | 0.071269 | 0.071269 | 0.0 | 0.57 Comm | 0.076115 | 0.076115 | 0.076115 | 0.0 | 0.60 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.01 Other | | 0.2716 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 46 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 : 1857797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857797 -13.475724 -13.475724 -15.816776 -3.1729199 1.8983059 -46.175715 -13.475724 0 1857800 -13.475815 -13.475815 5.746306 -3.2869842 -9.7956123 30.321514 -13.475815 0 1857900 -13.47714 -13.47714 -0.71650341 -1.2441953 -0.96670571 0.061390817 -13.47714 0 1858000 -13.477144 -13.477144 -0.029785663 0.023618185 -0.166233 0.053257827 -13.477144 0 1858100 -13.477144 -13.477144 -0.0053062306 -0.0093842648 0.0073661075 -0.013900534 -13.477144 0 1858200 -13.477144 -13.477144 0.00017620341 0.00030374532 0.00039014791 -0.00016528298 -13.477144 0 1858300 -13.477144 -13.477144 -3.8644452e-05 -1.6801775e-05 -1.4857453e-05 -8.4274128e-05 -13.477144 0 1858366 -13.477144 -13.477144 -8.9547611e-05 -4.6253835e-05 -3.8536377e-05 -0.00018385262 -13.477144 0 Loop time of 6.40868 on 1 procs for 569 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 = -13.4757239419 -13.4771439235 -13.4771439235 Force two-norm initial, final = 0.153363 6.36381e-07 Force max component initial, final = 0.14984 5.96654e-07 Final line search alpha, max atom move = 1 5.96654e-07 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2112 | 6.2112 | 6.2112 | 0.0 | 96.92 Neigh | 0.050505 | 0.050505 | 0.050505 | 0.0 | 0.79 Comm | 0.047107 | 0.047107 | 0.047107 | 0.0 | 0.74 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.01 Other | | 0.09896 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 51 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 : 1858366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858366 -13.486997 -13.486997 -15.338199 -5.3743202 3.2289125 -43.86919 -13.486997 0 1858400 -13.488188 -13.488188 2.3833194 3.5125031 1.1070784 2.5303768 -13.488188 0 1858500 -13.488301 -13.488301 0.098818278 -0.10478338 0.45154419 -0.050305969 -13.488301 0 1858600 -13.488302 -13.488302 -0.036900758 -0.056684056 -0.036843009 -0.017175211 -13.488302 0 1858700 -13.488302 -13.488302 -0.0032500269 0.016630327 -0.036832723 0.010452316 -13.488302 0 1858800 -13.488303 -13.488303 0.0040354681 0.012725389 0.027655105 -0.028274089 -13.488303 0 1858900 -13.488303 -13.488303 -0.002820927 -0.0043070794 -0.001848147 -0.0023075547 -13.488303 0 1859000 -13.488303 -13.488303 0.00015586337 -0.00011280409 -3.2543908e-06 0.00058364859 -13.488303 0 1859074 -13.488303 -13.488303 4.1387782e-08 5.1972346e-06 5.4203688e-06 -1.049344e-05 -13.488303 0 Loop time of 7.12636 on 1 procs for 708 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 = -13.4869971861 -13.4883025718 -13.4883025718 Force two-norm initial, final = 0.146689 9.4265e-08 Force max component initial, final = 0.142266 3.40337e-08 Final line search alpha, max atom move = 1 3.40337e-08 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8559 | 6.8559 | 6.8559 | 0.0 | 96.21 Neigh | 0.061871 | 0.061871 | 0.061871 | 0.0 | 0.87 Comm | 0.065777 | 0.065777 | 0.065777 | 0.0 | 0.92 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.01 Other | | 0.1418 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859074 -13.497034 -13.497034 -13.584231 -7.8210951 4.8734472 -37.805045 -13.497034 0 1859100 -13.497893 -13.497893 -6.8230168 0.55794038 -4.4079036 -16.619087 -13.497893 0 1859200 -13.497994 -13.497994 -0.28147201 -0.82547211 0.10709825 -0.12604217 -13.497994 0 1859300 -13.498002 -13.498002 -0.097175182 -0.19845857 -0.14367067 0.050603696 -13.498002 0 1859400 -13.498003 -13.498003 -0.10726206 -0.16433605 -0.030381352 -0.12706877 -13.498003 0 1859500 -13.498005 -13.498005 -0.029941326 -0.07829712 0.034574661 -0.046101518 -13.498005 0 1859600 -13.498005 -13.498005 0.10383808 0.056690778 0.076524312 0.17829916 -13.498005 0 1859700 -13.498005 -13.498005 0.0069640514 0.040725535 -0.037662449 0.017829069 -13.498005 0 1859800 -13.498005 -13.498005 -0.028552576 -0.0066060817 -0.026807395 -0.052244251 -13.498005 0 1859900 -13.498005 -13.498005 -3.3177865e-05 -5.8961327e-05 -4.2112421e-05 1.5401533e-06 -13.498005 0 1860000 -13.498005 -13.498005 -8.129037e-06 -1.1323237e-05 -4.977457e-06 -8.0864165e-06 -13.498005 0 1860100 -13.498005 -13.498005 -4.3271948e-09 2.2385552e-08 1.5017542e-09 -3.6868891e-08 -13.498005 0 1860200 -13.498005 -13.498005 3.8079458e-09 -8.0393477e-08 1.822558e-08 7.3591735e-08 -13.498005 0 1860300 -13.498005 -13.498005 5.0842713e-11 -5.2808637e-11 2.2762458e-11 1.8257432e-10 -13.498005 0 1860375 -13.498005 -13.498005 3.7133069e-11 3.340937e-11 -1.46522e-11 9.2642038e-11 -13.498005 0 Loop time of 13.8159 on 1 procs for 1301 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 = -13.4970336728 -13.4980048313 -13.4980048313 Force two-norm initial, final = 0.128708 3.60524e-13 Force max component initial, final = 0.122529 3.00297e-13 Final line search alpha, max atom move = 1 3.00297e-13 Iterations, force evaluations = 1301 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.32 | 13.32 | 13.32 | 0.0 | 96.41 Neigh | 0.094775 | 0.094775 | 0.094775 | 0.0 | 0.69 Comm | 0.084911 | 0.084911 | 0.084911 | 0.0 | 0.61 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015934 | 0.0015934 | 0.0015934 | 0.0 | 0.01 Other | | 0.3147 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 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 : 1860375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860375 -13.504456 -13.504456 -10.102875 -10.12219 7.3660236 -27.55246 -13.504456 0 1860400 -13.504892 -13.504892 0.91670251 -6.0959453 -1.165452 10.011505 -13.504892 0 1860500 -13.504958 -13.504958 -0.34953576 -0.3987837 -0.24375321 -0.40607037 -13.504958 0 1860600 -13.50496 -13.50496 -0.029889823 0.10826082 -0.14530181 -0.052628481 -13.50496 0 1860700 -13.504961 -13.504961 0.097803434 0.070019656 0.0033971218 0.21999353 -13.504961 0 1860800 -13.504962 -13.504962 0.0051328578 -0.0058049122 0.01379468 0.0074088056 -13.504962 0 1860900 -13.504962 -13.504962 0.0031872673 0.0060224952 0.0024411232 0.0010981836 -13.504962 0 1861000 -13.504962 -13.504962 0.0011843832 0.00017675691 0.0018282112 0.0015481814 -13.504962 0 1861081 -13.504962 -13.504962 -4.346451e-06 -3.4065488e-06 -8.0287029e-06 -1.6041013e-06 -13.504962 0 Loop time of 6.11109 on 1 procs for 706 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5044556354 -13.5049619242 -13.5049619242 Force two-norm initial, final = 0.0998182 7.78761e-07 Force max component initial, final = 0.0892566 1.39302e-07 Final line search alpha, max atom move = 0.5 6.9651e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8978 | 5.8978 | 5.8978 | 0.0 | 96.51 Neigh | 0.039588 | 0.039588 | 0.039588 | 0.0 | 0.65 Comm | 0.052005 | 0.052005 | 0.052005 | 0.0 | 0.85 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.01 Other | | 0.1207 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 40 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 : 1861081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861081 -13.508201 -13.508201 -5.4131044 -12.222982 9.7757252 -13.792056 -13.508201 0 1861100 -13.508303 -13.508303 -0.85256813 -0.38578275 -1.7399209 -0.43200076 -13.508303 0 1861200 -13.508326 -13.508326 -0.13947995 -0.27463873 -0.30146719 0.15766609 -13.508326 0 1861300 -13.508327 -13.508327 -0.080516724 -0.32430798 0.0028482695 0.07990954 -13.508327 0 1861400 -13.508328 -13.508328 -0.037707115 -0.11150219 0.11016209 -0.11178124 -13.508328 0 1861500 -13.508329 -13.508329 0.0017592364 -0.00010911411 0.00066101723 0.0047258061 -13.508329 0 1861600 -13.508329 -13.508329 -0.00081741539 -0.0010352706 9.2707696e-06 -0.0014262464 -13.508329 0 1861700 -13.508329 -13.508329 0.00011533241 0.00034545993 -0.00012868965 0.00012922696 -13.508329 0 1861787 -13.508329 -13.508329 -7.273683e-09 4.0876207e-07 -4.0310499e-07 -2.7478132e-08 -13.508329 0 Loop time of 8.31417 on 1 procs for 706 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5082012039 -13.5083286107 -13.5083286107 Force two-norm initial, final = 0.068199 7.95504e-09 Force max component initial, final = 0.0446644 1.40185e-09 Final line search alpha, max atom move = 0.5 7.00927e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1033 | 8.1033 | 8.1033 | 0.0 | 97.46 Neigh | 0.018794 | 0.018794 | 0.018794 | 0.0 | 0.23 Comm | 0.037225 | 0.037225 | 0.037225 | 0.0 | 0.45 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.01 Other | | 0.1538 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 1861787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861787 -13.508135 -13.508135 0.29052097 -11.670466 11.742772 0.79925701 -13.508135 0 1861800 -13.508145 -13.508145 -0.026034491 -0.071253354 -0.013023792 0.0061736735 -13.508145 0 1861900 -13.508145 -13.508145 -0.00039392181 -0.0038006173 0.0069165387 -0.0042976869 -13.508145 0 1862000 -13.508145 -13.508145 -0.00073909022 -0.00048457104 -0.0012474374 -0.00048526226 -13.508145 0 1862100 -13.508145 -13.508145 0.00033286948 0.00043436783 0.00032356544 0.00024067517 -13.508145 0 1862142 -13.508145 -13.508145 -1.1177185e-08 2.2390794e-07 -6.0873127e-07 3.5129178e-07 -13.508145 0 Loop time of 3.41058 on 1 procs for 355 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.508134555 -13.5081452064 -13.5081452064 Force two-norm initial, final = 0.0536708 2.93288e-08 Force max component initial, final = 0.0380217 6.0312e-09 Final line search alpha, max atom move = 0.5 3.0156e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3186 | 3.3186 | 3.3186 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017722 | 0.017722 | 0.017722 | 0.0 | 0.52 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.01 Other | | 0.07381 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862142 -13.50875 -13.50875 -0.91307001 -0.16281842 -0.12456779 -2.4518238 -13.50875 0 1862200 -13.508754 -13.508754 -0.054359798 -0.099601006 -0.093030478 0.029552089 -13.508754 0 1862300 -13.508754 -13.508754 0.031497895 0.074266023 0.063586703 -0.04335904 -13.508754 0 1862400 -13.508754 -13.508754 -0.0036370091 -0.011688109 -0.0097865438 0.010563626 -13.508754 0 1862500 -13.508754 -13.508754 -0.0015260831 -0.0052840865 0.0038795231 -0.0031736859 -13.508754 0 1862600 -13.508754 -13.508754 -0.00037142712 -0.00023973865 -0.00041688052 -0.0004576622 -13.508754 0 1862700 -13.508754 -13.508754 -3.4532855e-05 -1.2658428e-06 -0.00015258575 5.025303e-05 -13.508754 0 1862742 -13.508754 -13.508754 -0.00015880769 -0.00074747396 0.0013271292 -0.0010560783 -13.508754 0 Loop time of 5.82648 on 1 procs for 600 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 = -13.5087500338 -13.5087538717 -13.5087538717 Force two-norm initial, final = 0.00815059 6.15088e-06 Force max component initial, final = 0.00793877 4.29697e-06 Final line search alpha, max atom move = 1 4.29697e-06 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6815 | 5.6815 | 5.6815 | 0.0 | 97.51 Neigh | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.03 Comm | 0.029774 | 0.029774 | 0.029774 | 0.0 | 0.51 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.01 Other | | 0.1127 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 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 : 1862742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862742 -13.505943 -13.505943 4.5584593 -10.493729 12.583892 11.585215 -13.505943 0 1862800 -13.50603 -13.50603 0.030765691 0.0068648321 0.024815649 0.060616591 -13.50603 0 1862900 -13.506031 -13.506031 0.0088939113 -0.013069239 0.0083349361 0.031416036 -13.506031 0 1863000 -13.506031 -13.506031 0.0053101884 0.0032743808 0.015510977 -0.002854793 -13.506031 0 1863100 -13.506031 -13.506031 -0.052845173 -0.040547983 -0.048249901 -0.069737635 -13.506031 0 1863200 -13.506031 -13.506031 -0.0069171386 -0.0090591993 -0.0052145058 -0.0064777108 -13.506031 0 1863300 -13.506031 -13.506031 -2.1412359e-05 1.6597981e-05 1.1383366e-05 -9.2218425e-05 -13.506031 0 1863400 -13.506031 -13.506031 1.0588109e-06 1.5482547e-06 5.4246381e-07 1.0857143e-06 -13.506031 0 1863453 -13.506031 -13.506031 -6.4531368e-10 -1.306246e-08 4.0408002e-08 -2.9281483e-08 -13.506031 0 Loop time of 7.72319 on 1 procs for 711 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5059430578 -13.5060308584 -13.5060308584 Force two-norm initial, final = 0.0654607 7.56768e-10 Force max component initial, final = 0.0407443 1.61524e-10 Final line search alpha, max atom move = 0.5 8.0762e-11 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5203 | 7.5203 | 7.5203 | 0.0 | 97.37 Neigh | 0.0077286 | 0.0077286 | 0.0077286 | 0.0 | 0.10 Comm | 0.051499 | 0.051499 | 0.051499 | 0.0 | 0.67 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.01 Other | | 0.1427 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 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 : 1863453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863453 -13.501662 -13.501662 7.3482445 -9.0784232 12.381425 18.741732 -13.501662 0 1863500 -13.501852 -13.501852 -0.3152244 -0.53985431 -0.14512603 -0.26069287 -13.501852 0 1863600 -13.50186 -13.50186 0.1557086 0.3862356 0.19441165 -0.11352145 -13.50186 0 1863700 -13.501861 -13.501861 0.052741387 0.064166139 -0.16723715 0.26129517 -13.501861 0 1863800 -13.501861 -13.501861 0.054033414 -0.029204754 0.15755927 0.033745726 -13.501861 0 1863900 -13.501861 -13.501861 0.021693811 0.037449549 -0.0065401943 0.034172077 -13.501861 0 1864000 -13.501861 -13.501861 0.00029828545 0.00015303084 0.0010995089 -0.00035768342 -13.501861 0 1864100 -13.501861 -13.501861 4.1923213e-05 0.00020881089 -0.00028724093 0.00020419967 -13.501861 0 1864159 -13.501861 -13.501861 -4.6091711e-09 -2.4885667e-07 1.6950292e-07 6.5526231e-08 -13.501861 0 Loop time of 6.29564 on 1 procs for 706 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5016622965 -13.5018613314 -13.5018613314 Force two-norm initial, final = 0.0794403 2.72234e-08 Force max component initial, final = 0.0606902 6.448e-09 Final line search alpha, max atom move = 0.5 3.224e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0983 | 6.0983 | 6.0983 | 0.0 | 96.87 Neigh | 0.016785 | 0.016785 | 0.016785 | 0.0 | 0.27 Comm | 0.036691 | 0.036691 | 0.036691 | 0.0 | 0.58 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.01 Other | | 0.1429 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 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 : 1864159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864159 -13.497052 -13.497052 7.6717957 -7.7289691 10.81399 19.930367 -13.497052 0 1864200 -13.497274 -13.497274 -0.11435641 0.43074133 -0.4464723 -0.32733826 -13.497274 0 1864300 -13.497281 -13.497281 -0.10619427 0.30074392 -0.50622773 -0.113099 -13.497281 0 1864400 -13.497283 -13.497283 0.13935234 1.0011693 0.16481184 -0.74792409 -13.497283 0 1864500 -13.497283 -13.497283 0.00085830488 0.037566874 0.012897959 -0.047889918 -13.497283 0 1864600 -13.497283 -13.497283 0.0031192592 0.0051297285 -9.4954812e-05 0.0043230038 -13.497283 0 1864700 -13.497283 -13.497283 0.0071608822 0.0015472257 0.013087516 0.0068479052 -13.497283 0 1864800 -13.497283 -13.497283 0.0010723277 0.0010867343 -0.00087145374 0.0030017026 -13.497283 0 1864900 -13.497283 -13.497283 7.069521e-06 6.6279479e-05 -8.5519972e-05 4.0449056e-05 -13.497283 0 1865000 -13.497283 -13.497283 -0.00017263177 -0.00028679546 -2.3691493e-05 -0.00020740835 -13.497283 0 1865100 -13.497283 -13.497283 3.8748845e-05 4.2927015e-05 6.7558095e-05 5.7614246e-06 -13.497283 0 1865200 -13.497283 -13.497283 2.1766739e-07 5.1284277e-07 -6.5745988e-06 6.7147582e-06 -13.497283 0 1865216 -13.497283 -13.497283 4.6463742e-09 8.0546107e-08 -6.8936886e-08 2.3299014e-09 -13.497283 0 Loop time of 10.8795 on 1 procs for 1057 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4970518942 -13.4972832397 -13.4972832397 Force two-norm initial, final = 0.078797 4.15749e-09 Force max component initial, final = 0.0645533 8.26119e-10 Final line search alpha, max atom move = 0.5 4.13059e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 96.65 Neigh | 0.026349 | 0.026349 | 0.026349 | 0.0 | 0.24 Comm | 0.086511 | 0.086511 | 0.086511 | 0.0 | 0.80 Output | 0.012556 | 0.012556 | 0.012556 | 0.0 | 0.12 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.01 Other | | 0.2373 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1865216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865216 -13.492819 -13.492819 6.9834334 -6.0468922 8.600831 18.396361 -13.492819 0 1865300 -13.493012 -13.493012 0.15395113 0.2918116 0.13935111 0.030690677 -13.493012 0 1865400 -13.493016 -13.493016 -0.014369731 -0.063212797 -0.023535992 0.043639597 -13.493016 0 1865500 -13.493017 -13.493017 0.027119248 0.039882683 0.0098474957 0.031627564 -13.493017 0 1865600 -13.493017 -13.493017 -0.015117954 -0.045664607 -0.033800102 0.034110849 -13.493017 0 1865700 -13.493017 -13.493017 -0.00030858406 -9.5311913e-06 -7.2379538e-06 -0.00090898303 -13.493017 0 1865800 -13.493017 -13.493017 0.0035244287 0.0038788138 0.0040275714 0.002666901 -13.493017 0 1865900 -13.493017 -13.493017 -2.7206958e-05 -6.9314955e-05 -6.3415267e-05 5.1109349e-05 -13.493017 0 1865922 -13.493017 -13.493017 5.6563015e-08 3.1741731e-06 -3.554385e-06 5.4990097e-07 -13.493017 0 Loop time of 6.31561 on 1 procs for 706 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4928186635 -13.4930167311 -13.4930167311 Force two-norm initial, final = 0.069818 1.00444e-07 Force max component initial, final = 0.0595982 2.05888e-08 Final line search alpha, max atom move = 0.5 1.02944e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1678 | 6.1678 | 6.1678 | 0.0 | 97.66 Neigh | 0.012164 | 0.012164 | 0.012164 | 0.0 | 0.19 Comm | 0.034558 | 0.034558 | 0.034558 | 0.0 | 0.55 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.01 Other | | 0.1001 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 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 : 1865922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865922 -13.489376 -13.489376 5.7387535 -4.41923 6.5036936 15.131797 -13.489376 0 1866000 -13.489507 -13.489507 -0.084286372 -0.10157866 -0.25439561 0.10311515 -13.489507 0 1866100 -13.48951 -13.48951 0.12732009 0.2929916 -0.010217747 0.099186411 -13.48951 0 1866200 -13.48951 -13.48951 -0.028838391 -0.062106167 0.00091413387 -0.025323139 -13.48951 0 1866300 -13.48951 -13.48951 -0.0010884208 -0.0077521591 0.0057558287 -0.0012689321 -13.48951 0 1866400 -13.48951 -13.48951 -0.00043604945 -0.0036063861 0.0011418039 0.0011564339 -13.48951 0 1866500 -13.48951 -13.48951 -0.0012269777 0.00097277336 -0.0038156633 -0.00083804301 -13.48951 0 1866600 -13.48951 -13.48951 -0.00019807336 -0.00027012732 -1.8484222e-06 -0.00032224434 -13.48951 0 1866628 -13.48951 -13.48951 -2.2188599e-06 -9.9946459e-06 1.517583e-05 -1.1837764e-05 -13.48951 0 Loop time of 5.39472 on 1 procs for 706 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.489376344 -13.4895099786 -13.4895099786 Force two-norm initial, final = 0.056231 8.54264e-07 Force max component initial, final = 0.0490324 1.60912e-07 Final line search alpha, max atom move = 0.5 8.04562e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2335 | 5.2335 | 5.2335 | 0.0 | 97.01 Neigh | 0.0092425 | 0.0092425 | 0.0092425 | 0.0 | 0.17 Comm | 0.035056 | 0.035056 | 0.035056 | 0.0 | 0.65 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.016006 | 0.016006 | 0.016006 | 0.0 | 0.30 Other | | 0.1008 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 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 : 1866628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866628 -13.486956 -13.486956 4.2034327 -2.6148058 4.4083832 10.816721 -13.486956 0 1866700 -13.487024 -13.487024 -0.47151552 -0.99781831 -0.53714522 0.12041698 -13.487024 0 1866800 -13.487025 -13.487025 -0.012612077 4.7142507e-05 -0.030196653 -0.0076867203 -13.487025 0 1866900 -13.487025 -13.487025 -0.00032678859 -0.00043600538 5.9434281e-05 -0.00060379467 -13.487025 0 1866983 -13.487025 -13.487025 -3.2282131e-07 -1.1404329e-05 -7.3244714e-07 1.1168312e-05 -13.487025 0 Loop time of 2.81729 on 1 procs for 355 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4869564685 -13.4870245693 -13.4870245693 Force two-norm initial, final = 0.0394872 7.64363e-07 Force max component initial, final = 0.0350562 1.92423e-07 Final line search alpha, max atom move = 0.5 9.62117e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6951 | 2.6951 | 2.6951 | 0.0 | 95.66 Neigh | 0.027172 | 0.027172 | 0.027172 | 0.0 | 0.96 Comm | 0.033309 | 0.033309 | 0.033309 | 0.0 | 1.18 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.01 Other | | 0.06126 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 1866983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866983 -13.485661 -13.485661 2.1197317 -1.7031373 2.2891483 5.773184 -13.485661 0 1867000 -13.485678 -13.485678 1.8019134 3.1448219 1.1438295 1.1170886 -13.485678 0 1867100 -13.485681 -13.485681 0.022175537 0.020823092 0.033240377 0.012463142 -13.485681 0 1867200 -13.485681 -13.485681 -0.011863971 -0.021217675 0.035321388 -0.049695627 -13.485681 0 1867300 -13.485681 -13.485681 -0.0017185476 -0.0037423925 -0.001313129 -0.0001001212 -13.485681 0 1867400 -13.485681 -13.485681 -0.00013274505 0.00069930029 -0.00048000471 -0.00061753074 -13.485681 0 1867500 -13.485681 -13.485681 -5.3370056e-05 -7.251088e-05 8.062739e-06 -9.5662029e-05 -13.485681 0 1867600 -13.485681 -13.485681 -7.4604021e-05 -4.8076674e-05 -0.00010798066 -6.7754727e-05 -13.485681 0 1867689 -13.485681 -13.485681 -1.161282e-09 3.7336189e-08 -7.3497987e-08 3.2677952e-08 -13.485681 0 Loop time of 5.46409 on 1 procs for 706 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4856610964 -13.4856809206 -13.4856809206 Force two-norm initial, final = 0.0212448 1.35389e-08 Force max component initial, final = 0.0187129 2.96009e-09 Final line search alpha, max atom move = 0.5 1.48005e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2943 | 5.2943 | 5.2943 | 0.0 | 96.89 Neigh | 0.0052447 | 0.0052447 | 0.0052447 | 0.0 | 0.10 Comm | 0.050363 | 0.050363 | 0.050363 | 0.0 | 0.92 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.01 Other | | 0.1133 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867689 -13.485532 -13.485532 0.25772563 -0.16842883 0.27213229 0.66947342 -13.485532 0 1867700 -13.485532 -13.485532 0.13812846 0.068980672 0.13231498 0.21308973 -13.485532 0 1867800 -13.485532 -13.485532 -0.0098944052 -0.012045249 -0.0056088168 -0.01202915 -13.485532 0 1867900 -13.485532 -13.485532 -0.00015783867 -0.00019017013 -0.00027090157 -1.24443e-05 -13.485532 0 1868000 -13.485532 -13.485532 -7.8451798e-07 3.1758994e-05 5.9070622e-05 -9.318317e-05 -13.485532 0 1868045 -13.485532 -13.485532 1.6105843e-07 5.4328001e-07 2.5730903e-07 -3.1741375e-07 -13.485532 0 Loop time of 3.42751 on 1 procs for 356 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4855321994 -13.4855324847 -13.4855324847 Force two-norm initial, final = 0.0024522 4.82407e-08 Force max component initial, final = 0.00217015 9.81245e-09 Final line search alpha, max atom move = 0.5 4.90623e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3298 | 3.3298 | 3.3298 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044923 | 0.044923 | 0.044923 | 0.0 | 1.31 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.01 Other | | 0.05229 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868045 -13.486582 -13.486582 -1.7168732 1.0587204 -1.7658848 -4.4434552 -13.486582 0 1868100 -13.486593 -13.486593 0.033823917 -0.015643759 0.074733207 0.042382302 -13.486593 0 1868200 -13.486593 -13.486593 0.005336197 0.0041822087 0.012824945 -0.00099856245 -13.486593 0 1868300 -13.486593 -13.486593 0.00025220422 0.00016487483 -0.0005356243 0.0011273621 -13.486593 0 1868400 -13.486593 -13.486593 0.0012700878 0.00066605178 0.0021770185 0.00096719315 -13.486593 0 1868413 -13.486593 -13.486593 -3.6362817e-07 0.00011625163 7.4915313e-05 -0.00019225782 -13.486593 0 Loop time of 4.43848 on 1 procs for 368 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.486581856 -13.4865934938 -13.4865934938 Force two-norm initial, final = 0.0161471 8.55597e-07 Force max component initial, final = 0.0144039 6.23228e-07 Final line search alpha, max atom move = 0.5 3.11614e-07 Iterations, force evaluations = 368 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2782 | 4.2782 | 4.2782 | 0.0 | 96.39 Neigh | 0.002362 | 0.002362 | 0.002362 | 0.0 | 0.05 Comm | 0.067509 | 0.067509 | 0.067509 | 0.0 | 1.52 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.01 Other | | 0.08981 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 1868413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868413 -13.488773 -13.488773 -3.3659182 2.5758543 -3.6242352 -9.0493738 -13.488773 0 1868500 -13.488824 -13.488824 0.028208179 0.015559501 0.065539356 0.0035256799 -13.488824 0 1868600 -13.488824 -13.488824 0.0053386134 0.0029926877 0.0054618883 0.0075612641 -13.488824 0 1868700 -13.488824 -13.488824 -0.0025671378 -0.00074484833 -0.002046396 -0.0049101689 -13.488824 0 1868800 -13.488824 -13.488824 0.00046888786 -0.0019358118 0.002305642 0.0010368333 -13.488824 0 1868804 -13.488824 -13.488824 9.7196152e-05 5.9256391e-05 3.0636461e-05 0.0002016956 -13.488824 0 Loop time of 2.97158 on 1 procs for 391 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4887731281 -13.4888237538 -13.4888237538 Force two-norm initial, final = 0.0332574 1.00748e-06 Force max component initial, final = 0.0293328 6.53794e-07 Final line search alpha, max atom move = 0.5 3.26897e-07 Iterations, force evaluations = 391 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8843 | 2.8843 | 2.8843 | 0.0 | 97.06 Neigh | 0.0075972 | 0.0075972 | 0.0075972 | 0.0 | 0.26 Comm | 0.019975 | 0.019975 | 0.019975 | 0.0 | 0.67 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.02 Other | | 0.0592 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 1868804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868804 -13.492008 -13.492008 -5.2201125 3.5009927 -5.6235378 -13.537792 -13.492008 0 1868900 -13.492117 -13.492117 0.058954501 0.16849048 -0.16279418 0.17116721 -13.492117 0 1869000 -13.492119 -13.492119 -0.038282459 -0.18911997 -0.026357405 0.10062999 -13.492119 0 1869100 -13.492119 -13.492119 -0.17624795 -0.28418697 -0.12234546 -0.12221143 -13.492119 0 1869200 -13.492119 -13.492119 0.0038819211 0.013644808 -0.016649426 0.014650382 -13.492119 0 1869300 -13.492119 -13.492119 0.0033898087 -0.010952785 0.016160016 0.0049621954 -13.492119 0 1869400 -13.492119 -13.492119 0.0011124192 0.0022199516 0.0030595853 -0.0019422791 -13.492119 0 1869500 -13.492119 -13.492119 0.0001674249 0.00045903247 -0.00011908207 0.00016232429 -13.492119 0 1869538 -13.492119 -13.492119 8.1231149e-06 3.4203579e-06 -1.0271765e-05 3.1220752e-05 -13.492119 0 Loop time of 6.09834 on 1 procs for 734 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.49200755 -13.4921193997 -13.4921193997 Force two-norm initial, final = 0.0496777 1.344e-07 Force max component initial, final = 0.0438768 1.01191e-07 Final line search alpha, max atom move = 0.5 5.05955e-08 Iterations, force evaluations = 734 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8636 | 5.8636 | 5.8636 | 0.0 | 96.15 Neigh | 0.050583 | 0.050583 | 0.050583 | 0.0 | 0.83 Comm | 0.049012 | 0.049012 | 0.049012 | 0.0 | 0.80 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.01 Other | | 0.1341 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869538 -13.496095 -13.496095 -6.2227687 5.1332138 -7.3632818 -16.438238 -13.496095 0 1869600 -13.496266 -13.496266 -0.28279761 0.3381584 -0.67683966 -0.50971158 -13.496266 0 1869700 -13.496269 -13.496269 -0.047672641 -0.033596328 0.0031477009 -0.1125693 -13.496269 0 1869800 -13.496269 -13.496269 0.034046719 0.028591349 0.016870743 0.056678064 -13.496269 0 1869900 -13.496269 -13.496269 -0.0018886511 -0.0022582266 -0.0023557959 -0.0010519308 -13.496269 0 1870000 -13.496269 -13.496269 0.00036560564 0.00021360659 0.00067638956 0.00020682077 -13.496269 0 1870100 -13.496269 -13.496269 1.0789328e-05 1.8859948e-05 1.2219411e-05 1.288625e-06 -13.496269 0 1870200 -13.496269 -13.496269 1.1869264e-06 1.2248043e-06 -6.4114259e-09 2.3423865e-06 -13.496269 0 1870244 -13.496269 -13.496269 -1.2159428e-09 -1.4935326e-08 2.1145814e-08 -9.858316e-09 -13.496269 0 Loop time of 7.68566 on 1 procs for 706 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4960953038 -13.4962685737 -13.4962685737 Force two-norm initial, final = 0.0617266 1.98257e-09 Force max component initial, final = 0.0532682 4.06024e-10 Final line search alpha, max atom move = 0.5 2.03012e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4143 | 7.4143 | 7.4143 | 0.0 | 96.47 Neigh | 0.024397 | 0.024397 | 0.024397 | 0.0 | 0.32 Comm | 0.067666 | 0.067666 | 0.067666 | 0.0 | 0.88 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.01 Other | | 0.1783 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 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 : 1870244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870244 -13.500665 -13.500665 -6.835805 6.6381877 -9.0983786 -18.047224 -13.500665 0 1870300 -13.500873 -13.500873 0.082250256 -0.78564306 0.086555052 0.94583878 -13.500873 0 1870400 -13.500878 -13.500878 0.074124817 0.0096314557 0.093064301 0.11967869 -13.500878 0 1870500 -13.500878 -13.500878 -0.0068307612 -0.029007104 0.044764483 -0.036249662 -13.500878 0 1870600 -13.500878 -13.500878 -0.0016003486 -0.030346753 -0.016642801 0.042188508 -13.500878 0 1870700 -13.500878 -13.500878 -0.00077826152 -0.00075770776 -0.00087784166 -0.00069923515 -13.500878 0 1870800 -13.500878 -13.500878 -3.6435456e-05 -2.9776413e-05 -4.9868193e-05 -2.9661762e-05 -13.500878 0 1870900 -13.500878 -13.500878 -1.5150193e-05 -5.2605144e-06 -1.4383315e-05 -2.5806751e-05 -13.500878 0 1870950 -13.500878 -13.500878 -8.3782173e-11 -1.8726669e-08 8.2266103e-09 1.0248712e-08 -13.500878 0 Loop time of 7.99357 on 1 procs for 706 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5006646185 -13.5008780878 -13.5008780878 Force two-norm initial, final = 0.0700354 1.67858e-09 Force max component initial, final = 0.0584702 3.3411e-10 Final line search alpha, max atom move = 0.5 1.67055e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7134 | 7.7134 | 7.7134 | 0.0 | 96.50 Neigh | 0.063016 | 0.063016 | 0.063016 | 0.0 | 0.79 Comm | 0.036564 | 0.036564 | 0.036564 | 0.0 | 0.46 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.01 Other | | 0.1796 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 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 : 1870950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870950 -13.505098 -13.505098 -6.5102551 8.2593299 -10.599557 -17.190539 -13.505098 0 1871000 -13.505289 -13.505289 -0.10197514 -0.066127069 -0.10572779 -0.13407055 -13.505289 0 1871100 -13.505295 -13.505295 0.0080036586 0.21051114 -0.0089289801 -0.17757119 -13.505295 0 1871200 -13.505296 -13.505296 0.15310269 0.20410014 -0.026198672 0.28140662 -13.505296 0 1871300 -13.505297 -13.505297 0.097340957 0.091626792 0.19201898 0.0083771037 -13.505297 0 1871400 -13.505298 -13.505298 -0.0043356308 -0.0038597901 -0.0050415064 -0.0041055959 -13.505298 0 1871500 -13.505298 -13.505298 -0.0021460364 -0.00054579481 -0.0038626128 -0.0020297018 -13.505298 0 1871600 -13.505298 -13.505298 -0.0012516493 0.00020225074 -0.0028688109 -0.0010883878 -13.505298 0 1871700 -13.505298 -13.505298 -1.6610255e-05 -0.00011220648 -0.00011330133 0.00017567704 -13.505298 0 1871800 -13.505298 -13.505298 5.0324244e-05 2.7132961e-05 2.8617482e-05 9.5222288e-05 -13.505298 0 1871900 -13.505298 -13.505298 2.587249e-05 2.657903e-05 3.002959e-05 2.1008851e-05 -13.505298 0 1872000 -13.505298 -13.505298 3.9292789e-07 8.6522073e-07 6.096733e-07 -2.9611037e-07 -13.505298 0 1872032 -13.505298 -13.505298 -8.8142834e-10 -2.03136e-08 4.0244325e-08 -2.257501e-08 -13.505298 0 Loop time of 10.5381 on 1 procs for 1082 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5050975871 -13.5052982019 -13.5052982019 Force two-norm initial, final = 0.0716766 6.31521e-10 Force max component initial, final = 0.0556824 1.30348e-10 Final line search alpha, max atom move = 0.5 6.5174e-11 Iterations, force evaluations = 1082 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.217 | 10.217 | 10.217 | 0.0 | 96.95 Neigh | 0.0088999 | 0.0088999 | 0.0088999 | 0.0 | 0.08 Comm | 0.085146 | 0.085146 | 0.085146 | 0.0 | 0.81 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.01 Other | | 0.2256 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 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 : 1872032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872032 -13.50845 -13.50845 -4.8845457 9.7826468 -11.689149 -12.747134 -13.50845 0 1872100 -13.508553 -13.508553 -0.8864773 -1.2292543 -1.0576053 -0.37257233 -13.508553 0 1872200 -13.508559 -13.508559 0.11009448 -0.31811592 0.093693763 0.55470558 -13.508559 0 1872300 -13.508562 -13.508562 0.047564839 0.078015205 -0.19331866 0.25799797 -13.508562 0 1872400 -13.508563 -13.508563 -0.011348697 0.054069055 -0.11295777 0.024842622 -13.508563 0 1872500 -13.508564 -13.508564 0.00038842583 0.0081882087 0.00030199671 -0.007324928 -13.508564 0 1872600 -13.508564 -13.508564 -0.025688255 -0.028739738 -0.027594171 -0.020730855 -13.508564 0 1872700 -13.508564 -13.508564 0.00011846739 -0.00017522269 -5.078628e-05 0.00058141115 -13.508564 0 1872800 -13.508564 -13.508564 -5.2522644e-05 4.6939267e-05 -0.00021262161 8.1144093e-06 -13.508564 0 1872900 -13.508564 -13.508564 -9.8601957e-06 -5.2036993e-05 -2.5626762e-06 2.5019082e-05 -13.508564 0 1873000 -13.508564 -13.508564 -4.4147162e-07 -1.7715842e-06 -7.140697e-07 1.161239e-06 -13.508564 0 1873094 -13.508564 -13.508564 -1.1800662e-09 9.3293382e-08 1.5557399e-09 -9.838932e-08 -13.508564 0 Loop time of 10.019 on 1 procs for 1062 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5084498562 -13.5085637587 -13.5085637587 Force two-norm initial, final = 0.0649615 1.76572e-09 Force max component initial, final = 0.0412808 3.64936e-10 Final line search alpha, max atom move = 0.5 1.82468e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7282 | 9.7282 | 9.7282 | 0.0 | 97.10 Neigh | 0.010319 | 0.010319 | 0.010319 | 0.0 | 0.10 Comm | 0.06897 | 0.06897 | 0.06897 | 0.0 | 0.69 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.01 Other | | 0.21 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48557 ave 48557 max 48557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48557 Ave neighs/atom = 418.595 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873094 -13.509442 -13.509442 -1.3297412 11.466408 -11.927327 -3.528305 -13.509442 0 1873100 -13.509456 -13.509456 -3.129286 -0.81904682 -3.2267149 -5.3420963 -13.509456 0 1873200 -13.50946 -13.50946 -0.079814155 -0.076995902 -0.092955731 -0.069490832 -13.50946 0 1873300 -13.50946 -13.50946 -0.0027598369 0.052666704 0.028408039 -0.089354254 -13.50946 0 1873400 -13.50946 -13.50946 0.026117621 0.036035174 0.038017259 0.0043004298 -13.50946 0 1873500 -13.50946 -13.50946 0.00038379337 0.00018148551 0.0013840567 -0.00041416215 -13.50946 0 1873600 -13.50946 -13.50946 -0.0010742306 -0.00083489991 -0.0012278611 -0.0011599309 -13.50946 0 1873643 -13.50946 -13.50946 -2.7145433e-06 -9.3521835e-07 -1.7037714e-05 9.829302e-06 -13.50946 0 Loop time of 4.40783 on 1 procs for 549 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5094415745 -13.509459919 -13.509459919 Force two-norm initial, final = 0.0548327 1.10001e-07 Force max component initial, final = 0.0386201 5.51797e-08 Final line search alpha, max atom move = 0.5 2.75898e-08 Iterations, force evaluations = 549 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2569 | 4.2569 | 4.2569 | 0.0 | 96.58 Neigh | 0.0033867 | 0.0033867 | 0.0033867 | 0.0 | 0.08 Comm | 0.038613 | 0.038613 | 0.038613 | 0.0 | 0.88 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.01 Other | | 0.1082 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 1873643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873643 -13.506867 -13.506867 3.9772601 12.532103 -11.09574 10.495417 -13.506867 0 1873700 -13.506942 -13.506942 -0.78618239 -0.25843383 -1.0637096 -1.0364038 -13.506942 0 1873800 -13.506944 -13.506944 0.013446248 0.032494393 -0.057634525 0.065478876 -13.506944 0 1873900 -13.506944 -13.506944 -0.0025734729 -0.031422579 -0.0063976081 0.030099768 -13.506944 0 1874000 -13.506944 -13.506944 -0.013528019 -0.028216846 -0.0066796102 -0.0056876002 -13.506944 0 1874100 -13.506944 -13.506944 -0.00048828623 7.6689554e-05 -0.0043138384 0.0027722902 -13.506944 0 1874200 -13.506944 -13.506944 -3.9425119e-05 -0.00010078697 -5.2852803e-05 3.5364418e-05 -13.506944 0 1874300 -13.506944 -13.506944 -1.5073563e-06 -3.5266791e-06 -8.5792648e-08 -9.0959718e-07 -13.506944 0 1874400 -13.506944 -13.506944 -1.0018914e-07 2.6295335e-09 -1.5722909e-07 -1.4596788e-07 -13.506944 0 1874500 -13.506944 -13.506944 -2.2232652e-09 3.2473907e-09 -2.9764144e-09 -6.9407718e-09 -13.506944 0 1874526 -13.506944 -13.506944 -7.3352343e-11 9.9830178e-10 -3.6873215e-11 -1.1814856e-09 -13.506944 0 Loop time of 6.97667 on 1 procs for 883 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 = -13.5068671154 -13.5069438693 -13.5069438693 Force two-norm initial, final = 0.0643926 5.07162e-12 Force max component initial, final = 0.0405767 3.82529e-12 Final line search alpha, max atom move = 1 3.82529e-12 Iterations, force evaluations = 883 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7647 | 6.7647 | 6.7647 | 0.0 | 96.96 Neigh | 0.006943 | 0.006943 | 0.006943 | 0.0 | 0.10 Comm | 0.058844 | 0.058844 | 0.058844 | 0.0 | 0.84 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.01 Other | | 0.1451 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 1874526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874526 -13.500285 -13.500285 10.021096 12.176056 -9.3821198 27.269353 -13.500285 0 1874600 -13.500698 -13.500698 -0.69698398 -0.9891794 -0.40784151 -0.69393104 -13.500698 0 1874700 -13.50071 -13.50071 -0.30232484 -0.5153036 0.043747477 -0.43541839 -13.50071 0 1874800 -13.500713 -13.500713 -0.20144123 -0.47332113 -0.17130783 0.040305273 -13.500713 0 1874900 -13.500719 -13.500719 0.57416845 0.23889667 0.81944407 0.6641646 -13.500719 0 1875000 -13.50072 -13.50072 0.0076789846 -0.005303655 0.013722201 0.014618408 -13.50072 0 1875100 -13.50072 -13.50072 0.0044242128 0.02057394 -0.0066299072 -0.00067139487 -13.50072 0 1875200 -13.50072 -13.50072 -0.0019440659 -0.0054303277 0.0022064044 -0.0026082743 -13.50072 0 1875300 -13.50072 -13.50072 -0.00055670871 -0.00069149002 -4.3757439e-05 -0.00093487869 -13.50072 0 1875400 -13.50072 -13.50072 -2.6127485e-05 -3.7209892e-05 -2.0564751e-05 -2.0607812e-05 -13.50072 0 1875500 -13.50072 -13.50072 -2.5672412e-08 -1.14788e-08 -7.5560039e-08 1.0021603e-08 -13.50072 0 1875600 -13.50072 -13.50072 7.7794858e-09 1.4574895e-08 -2.0101759e-08 2.8865321e-08 -13.50072 0 1875700 -13.50072 -13.50072 -6.3626317e-10 -7.6529017e-10 -1.3195461e-10 -1.0115447e-09 -13.50072 0 1875769 -13.50072 -13.50072 -2.1249293e-10 -5.1894813e-10 -7.125361e-10 5.9400545e-10 -13.50072 0 Loop time of 12.1351 on 1 procs for 1243 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 = -13.5002850762 -13.5007201264 -13.5007201264 Force two-norm initial, final = 0.10315 3.45999e-12 Force max component initial, final = 0.0883033 2.30853e-12 Final line search alpha, max atom move = 1 2.30853e-12 Iterations, force evaluations = 1243 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.686 | 11.686 | 11.686 | 0.0 | 96.30 Neigh | 0.084728 | 0.084728 | 0.084728 | 0.0 | 0.70 Comm | 0.10572 | 0.10572 | 0.10572 | 0.0 | 0.87 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.01 Other | | 0.2569 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 Neighbor list builds = 36 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 : 1875769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875769 -13.490474 -13.490474 15.465093 10.57015 -7.038044 42.863172 -13.490474 0 1875800 -13.491373 -13.491373 0.57895366 0.31922203 0.8635358 0.55410314 -13.491373 0 1875900 -13.491463 -13.491463 -0.19745791 -0.3925759 -0.10116749 -0.098630335 -13.491463 0 1876000 -13.491465 -13.491465 0.097311459 0.053233437 -0.035096699 0.27379764 -13.491465 0 1876100 -13.491465 -13.491465 0.06364704 0.080839172 0.023886814 0.086215133 -13.491465 0 1876200 -13.491466 -13.491466 0.0056995934 0.0045366558 -0.0079228179 0.020484942 -13.491466 0 1876300 -13.491466 -13.491466 0.0061942273 0.013755921 -0.0094495939 0.014276355 -13.491466 0 1876400 -13.491466 -13.491466 0.0017861224 0.0016952211 0.0062240248 -0.0025608788 -13.491466 0 1876500 -13.491466 -13.491466 -0.001090367 -0.00078833816 -0.00048989367 -0.001992869 -13.491466 0 1876600 -13.491466 -13.491466 2.7755196e-05 2.63038e-05 5.0538756e-05 6.4230322e-06 -13.491466 0 1876700 -13.491466 -13.491466 -1.2235132e-07 -1.7998307e-07 -1.9976236e-07 1.2691475e-08 -13.491466 0 1876739 -13.491466 -13.491466 1.7643241e-08 2.7616249e-08 5.8383595e-08 -3.3070121e-08 -13.491466 0 Loop time of 10.8252 on 1 procs for 970 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4904739051 -13.4914655668 -13.4914655668 Force two-norm initial, final = 0.14783 2.52602e-10 Force max component initial, final = 0.13884 1.89222e-10 Final line search alpha, max atom move = 1 1.89222e-10 Iterations, force evaluations = 970 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.421 | 10.421 | 10.421 | 0.0 | 96.26 Neigh | 0.044107 | 0.044107 | 0.044107 | 0.0 | 0.41 Comm | 0.094207 | 0.094207 | 0.094207 | 0.0 | 0.87 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.01 Other | | 0.2648 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 1876739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876739 -13.478949 -13.478949 19.295221 7.9762568 -4.6228392 54.532246 -13.478949 0 1876800 -13.480393 -13.480393 -0.54877415 0.86062686 -0.12156771 -2.3853816 -13.480393 0 1876900 -13.480433 -13.480433 0.0091569613 0.011681998 0.19282945 -0.17704056 -13.480433 0 1877000 -13.480433 -13.480433 -0.048147895 -0.077526119 -0.031993623 -0.034923945 -13.480433 0 1877100 -13.480433 -13.480433 -0.0014996168 -0.01705381 0.025360532 -0.012805573 -13.480433 0 1877200 -13.480433 -13.480433 0.00076904019 0.0016280642 -0.00026590865 0.00094496499 -13.480433 0 1877280 -13.480433 -13.480433 -2.0600456e-05 -0.0003181186 7.743551e-05 0.00017888172 -13.480433 0 Loop time of 5.18718 on 1 procs for 541 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 = -13.4789494995 -13.4804333957 -13.4804333957 Force two-norm initial, final = 0.182977 1.30151e-06 Force max component initial, final = 0.176716 1.03155e-06 Final line search alpha, max atom move = 1 1.03155e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9861 | 4.9861 | 4.9861 | 0.0 | 96.12 Neigh | 0.045239 | 0.045239 | 0.045239 | 0.0 | 0.87 Comm | 0.028698 | 0.028698 | 0.028698 | 0.0 | 0.55 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.01 Other | | 0.1265 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 1877280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877280 -13.467176 -13.467176 20.5605 5.3596455 -2.909403 59.231256 -13.467176 0 1877300 -13.468724 -13.468724 -1.6795046 -11.844002 -1.3044552 8.1099438 -13.468724 0 1877400 -13.468851 -13.468851 -0.3625739 -1.4027814 0.3701031 -0.055043392 -13.468851 0 1877500 -13.468867 -13.468867 -0.096314715 -0.10910122 -0.08755039 -0.092292532 -13.468867 0 1877600 -13.468874 -13.468874 -0.10678002 -0.12556009 -0.18593466 -0.0088453105 -13.468874 0 1877700 -13.468874 -13.468874 0.0048208066 -0.020503659 0.0092819324 0.025684146 -13.468874 0 1877800 -13.468874 -13.468874 -0.0077213392 -0.0068263228 0.00057183154 -0.016909526 -13.468874 0 1877900 -13.468874 -13.468874 0.015029664 0.020806579 0.0091707997 0.015111613 -13.468874 0 1877997 -13.468874 -13.468874 -5.8194686e-07 -3.6473658e-06 2.1536757e-05 -1.9635232e-05 -13.468874 0 Loop time of 7.67014 on 1 procs for 717 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4671757693 -13.4688743359 -13.4688743359 Force two-norm initial, final = 0.197103 7.21107e-07 Force max component initial, final = 0.192052 1.62821e-07 Final line search alpha, max atom move = 0.5 8.14105e-08 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2933 | 7.2933 | 7.2933 | 0.0 | 95.09 Neigh | 0.094181 | 0.094181 | 0.094181 | 0.0 | 1.23 Comm | 0.11345 | 0.11345 | 0.11345 | 0.0 | 1.48 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.01 Other | | 0.1682 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 1877997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877997 -13.456011 -13.456011 20.050222 2.5187965 -1.5019793 59.13385 -13.456011 0 1878000 -13.456141 -13.456141 14.013603 8.0355602 7.4863146 26.518933 -13.456141 0 1878100 -13.457658 -13.457658 -0.17839837 -2.156893 0.6713415 0.95035636 -13.457658 0 1878200 -13.45767 -13.45767 -0.039961698 0.043748553 -0.045942833 -0.11769081 -13.45767 0 1878300 -13.45767 -13.45767 0.033449047 0.089550695 0.01653058 -0.0057341322 -13.45767 0 1878400 -13.45767 -13.45767 -0.050599767 -0.07280474 -0.0333462 -0.045648361 -13.45767 0 1878500 -13.45767 -13.45767 -0.00085316463 -0.024175061 0.0083577609 0.013257806 -13.45767 0 1878600 -13.45767 -13.45767 0.0032209838 0.0034576385 0.0038656335 0.0023396794 -13.45767 0 1878700 -13.45767 -13.45767 1.6019274e-05 3.1539643e-05 1.1655078e-05 4.8631013e-06 -13.45767 0 1878713 -13.45767 -13.45767 3.7010939e-07 3.2618642e-06 -6.0850517e-07 -1.5430309e-06 -13.45767 0 Loop time of 6.82857 on 1 procs for 716 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4560112026 -13.4576698669 -13.4576698669 Force two-norm initial, final = 0.196029 7.096e-08 Force max component initial, final = 0.191857 1.19136e-08 Final line search alpha, max atom move = 0.5 5.95681e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5643 | 6.5643 | 6.5643 | 0.0 | 96.13 Neigh | 0.069353 | 0.069353 | 0.069353 | 0.0 | 1.02 Comm | 0.071575 | 0.071575 | 0.071575 | 0.0 | 1.05 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.01 Other | | 0.1223 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 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 : 1878713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878713 -13.445885 -13.445885 18.61951 0.6507648 -0.8220888 56.029853 -13.445885 0 1878800 -13.447339 -13.447339 -0.064953473 -0.07588838 0.036524778 -0.15549682 -13.447339 0 1878900 -13.447352 -13.447352 0.063689246 -0.072697123 0.060073612 0.20369125 -13.447352 0 1879000 -13.447352 -13.447352 0.027031995 0.0039372061 -0.022317988 0.099476767 -13.447352 0 1879100 -13.447353 -13.447353 0.018121971 0.0054251887 0.03730109 0.011639634 -13.447353 0 1879200 -13.447353 -13.447353 0.00097278285 0.0022436548 -0.00083888228 0.001513576 -13.447353 0 1879300 -13.447353 -13.447353 -0.0017843423 -0.0012915001 -0.0001458782 -0.0039156487 -13.447353 0 1879400 -13.447353 -13.447353 0.00032036462 0.00098833137 0.00051888747 -0.00054612497 -13.447353 0 1879500 -13.447353 -13.447353 -0.0008418056 -0.0012022752 -0.0011074606 -0.00021568094 -13.447353 0 1879600 -13.447353 -13.447353 -0.00017063451 -0.0013727868 -0.0010576096 0.0019184929 -13.447353 0 1879700 -13.447353 -13.447353 0.00035872959 0.00010053019 0.00015410996 0.00082154862 -13.447353 0 1879780 -13.447353 -13.447353 2.0925972e-07 1.2810891e-06 -3.7800453e-05 3.7147143e-05 -13.447353 0 Loop time of 10.6005 on 1 procs for 1067 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4458851749 -13.4473525242 -13.4473525242 Force two-norm initial, final = 0.185535 7.74995e-07 Force max component initial, final = 0.181902 1.23376e-07 Final line search alpha, max atom move = 0.5 6.16882e-08 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.24 | 10.24 | 10.24 | 0.0 | 96.60 Neigh | 0.050328 | 0.050328 | 0.050328 | 0.0 | 0.47 Comm | 0.10462 | 0.10462 | 0.10462 | 0.0 | 0.99 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.01 Other | | 0.2038 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1879780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879780 -13.436985 -13.436985 16.455382 -1.075797 -0.41044251 50.852387 -13.436985 0 1879800 -13.438063 -13.438063 -5.0975566 -1.1247372 0.62230496 -14.790238 -13.438063 0 1879900 -13.438189 -13.438189 -0.032429371 -0.03364423 0.0065537469 -0.07019763 -13.438189 0 1880000 -13.43819 -13.43819 0.026111005 0.027714266 0.037433153 0.013185596 -13.43819 0 1880100 -13.43819 -13.43819 0.0018225781 0.0061134832 0.0027061319 -0.0033518806 -13.43819 0 1880135 -13.43819 -13.43819 -7.1048267e-07 -1.6166248e-05 3.5197733e-05 -2.1162933e-05 -13.43819 0 Loop time of 4.2063 on 1 procs for 355 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.436984565 -13.4381900648 -13.4381900648 Force two-norm initial, final = 0.168409 5.45622e-07 Force max component initial, final = 0.165197 1.2041e-07 Final line search alpha, max atom move = 0.5 6.02052e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0367 | 4.0367 | 4.0367 | 0.0 | 95.97 Neigh | 0.064317 | 0.064317 | 0.064317 | 0.0 | 1.53 Comm | 0.036222 | 0.036222 | 0.036222 | 0.0 | 0.86 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.01 Other | | 0.06853 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 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 : 1880135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880135 -13.429319 -13.429319 14.269082 -1.7386496 -0.13208318 44.67798 -13.429319 0 1880200 -13.430218 -13.430218 1.2017408 1.6283711 -0.18497288 2.1618242 -13.430218 0 1880300 -13.430255 -13.430255 -0.058047418 -0.054859738 -0.12064187 0.0013593532 -13.430255 0 1880400 -13.430255 -13.430255 0.0060470533 0.0038686786 0.0076389629 0.0066335185 -13.430255 0 1880490 -13.430255 -13.430255 -5.4439951e-07 -5.6691479e-06 1.3982172e-06 2.6377322e-06 -13.430255 0 Loop time of 3.38363 on 1 procs for 355 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4293185965 -13.4302553934 -13.4302553934 Force two-norm initial, final = 0.148053 5.35347e-07 Force max component initial, final = 0.145224 1.68349e-07 Final line search alpha, max atom move = 0.5 8.41746e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2337 | 3.2337 | 3.2337 | 0.0 | 95.57 Neigh | 0.042392 | 0.042392 | 0.042392 | 0.0 | 1.25 Comm | 0.020484 | 0.020484 | 0.020484 | 0.0 | 0.61 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.01 Other | | 0.08661 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1880490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880490 -13.42283 -13.42283 12.186 -1.9507905 0.016981911 38.491808 -13.42283 0 1880500 -13.423362 -13.423362 -8.9866376 -17.082707 -17.08859 7.2113839 -13.423362 0 1880600 -13.423522 -13.423522 0.19925961 0.20256129 0.23298818 0.16222937 -13.423522 0 1880700 -13.423526 -13.423526 -0.26025771 0.30816214 -0.51508582 -0.57384946 -13.423526 0 1880800 -13.423527 -13.423527 -0.0086928398 0.06173929 -0.028994252 -0.058823557 -13.423527 0 1880900 -13.423527 -13.423527 -0.0092895826 -0.0062555765 -0.0043707688 -0.017242403 -13.423527 0 1881000 -13.423527 -13.423527 0.000687116 -0.00056557127 -0.0015514265 0.0041783458 -13.423527 0 1881100 -13.423527 -13.423527 0.001134003 0.0022298718 0.0018023353 -0.00063019823 -13.423527 0 1881200 -13.423527 -13.423527 -4.135201e-05 -0.00011442744 3.0312218e-05 -3.9940809e-05 -13.423527 0 1881300 -13.423527 -13.423527 -1.9726816e-05 -4.3713505e-05 8.680376e-07 -1.6334982e-05 -13.423527 0 1881400 -13.423527 -13.423527 -3.9485529e-07 -4.6932082e-07 -6.8838893e-07 -2.6856113e-08 -13.423527 0 1881411 -13.423527 -13.423527 1.0527886e-07 -1.6935269e-07 3.7815972e-07 1.0702956e-07 -13.423527 0 Loop time of 8.72586 on 1 procs for 921 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 = -13.4228301909 -13.4235271613 -13.4235271613 Force two-norm initial, final = 0.12761 2.21516e-09 Force max component initial, final = 0.125182 1.23035e-09 Final line search alpha, max atom move = 1 1.23035e-09 Iterations, force evaluations = 921 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3911 | 8.3911 | 8.3911 | 0.0 | 96.16 Neigh | 0.055777 | 0.055777 | 0.055777 | 0.0 | 0.64 Comm | 0.096193 | 0.096193 | 0.096193 | 0.0 | 1.10 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.01 Other | | 0.1814 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1881411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881411 -13.417465 -13.417465 10.065525 -2.0159162 0.088492855 32.123998 -13.417465 0 1881500 -13.417932 -13.417932 0.52340478 0.045897568 1.710568 -0.18625123 -13.417932 0 1881600 -13.417954 -13.417954 0.00020064395 -0.2662419 0.42403017 -0.15718634 -13.417954 0 1881700 -13.417955 -13.417955 0.12981194 -0.011633344 0.22673763 0.17433155 -13.417955 0 1881800 -13.417955 -13.417955 0.0062032128 0.0099676822 0.0063095336 0.0023324227 -13.417955 0 1881900 -13.417955 -13.417955 -0.0070732162 -0.013246798 -0.0020721089 -0.0059007411 -13.417955 0 1882000 -13.417955 -13.417955 0.0044978179 0.0041898646 0.0033443977 0.0059591914 -13.417955 0 1882100 -13.417955 -13.417955 -0.00054127446 0.00020707871 -0.00023929411 -0.001591608 -13.417955 0 1882200 -13.417955 -13.417955 0.00014211586 0.0003098287 -0.00017820794 0.0002947268 -13.417955 0 1882300 -13.417955 -13.417955 -2.4126235e-05 -3.380844e-05 1.8046907e-05 -5.6617171e-05 -13.417955 0 1882400 -13.417955 -13.417955 1.1568503e-06 1.7773582e-06 -1.0401342e-05 1.2094535e-05 -13.417955 0 1882500 -13.417955 -13.417955 -1.6990335e-07 3.0810776e-07 -2.1676919e-07 -6.0104861e-07 -13.417955 0 1882543 -13.417955 -13.417955 1.5331601e-09 -9.8037522e-10 2.6765508e-08 -2.1185652e-08 -13.417955 0 Loop time of 9.71368 on 1 procs for 1132 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 = -13.417464976 -13.4179553608 -13.4179553608 Force two-norm initial, final = 0.106576 1.37351e-10 Force max component initial, final = 0.104521 8.71171e-11 Final line search alpha, max atom move = 1 8.71171e-11 Iterations, force evaluations = 1132 2259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.417 | 9.417 | 9.417 | 0.0 | 96.95 Neigh | 0.018657 | 0.018657 | 0.018657 | 0.0 | 0.19 Comm | 0.072202 | 0.072202 | 0.072202 | 0.0 | 0.74 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.01 Other | | 0.2043 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1882543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882543 -13.413153 -13.413153 8.0530504 -1.8648548 0.11416146 25.909845 -13.413153 0 1882600 -13.413466 -13.413466 -0.016143596 0.29111875 0.12079232 -0.46034185 -13.413466 0 1882700 -13.413476 -13.413476 -0.030450403 0.1258282 -0.21439054 -0.002788864 -13.413476 0 1882800 -13.413476 -13.413476 0.0061630998 0.010354461 0.011962729 -0.00382789 -13.413476 0 1882900 -13.413476 -13.413476 -0.00024604719 -0.0026135547 -0.0010525279 0.002927941 -13.413476 0 1883000 -13.413476 -13.413476 -0.0011737822 -0.0011015247 -0.001813167 -0.00060665502 -13.413476 0 1883100 -13.413476 -13.413476 0.0010043871 0.0013518046 0.0019326295 -0.0002712727 -13.413476 0 1883200 -13.413476 -13.413476 -4.3000304e-05 -0.00052274727 1.5447798e-05 0.00037829856 -13.413476 0 1883300 -13.413476 -13.413476 -3.4348996e-05 -0.00015849119 3.8923933e-05 1.6520266e-05 -13.413476 0 1883400 -13.413476 -13.413476 -1.0256906e-06 1.4925977e-05 -8.2669484e-06 -9.7361001e-06 -13.413476 0 1883500 -13.413476 -13.413476 1.142158e-06 9.4244212e-06 -7.3296868e-06 1.3317396e-06 -13.413476 0 1883600 -13.413476 -13.413476 1.837465e-07 1.9964179e-06 3.5982725e-06 -5.0434509e-06 -13.413476 0 1883690 -13.413476 -13.413476 -8.9343053e-11 -9.2875252e-08 9.1717685e-11 9.2515505e-08 -13.413476 0 Loop time of 11.9725 on 1 procs for 1147 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4131533933 -13.4134763874 -13.4134763874 Force two-norm initial, final = 0.086017 5.52284e-10 Force max component initial, final = 0.0843357 3.02414e-10 Final line search alpha, max atom move = 0.5 1.51207e-10 Iterations, force evaluations = 1147 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.639 | 11.639 | 11.639 | 0.0 | 97.22 Neigh | 0.016688 | 0.016688 | 0.016688 | 0.0 | 0.14 Comm | 0.085486 | 0.085486 | 0.085486 | 0.0 | 0.71 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.01 Other | | 0.2293 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 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 : 1883690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883690 -13.409843 -13.409843 6.0799677 -1.7669773 0.17673018 19.83015 -13.409843 0 1883700 -13.409996 -13.409996 -0.30219403 -0.27107999 -0.62762797 -0.0078741163 -13.409996 0 1883800 -13.410035 -13.410035 -0.13106306 -0.096842889 -0.21060694 -0.085739358 -13.410035 0 1883900 -13.410036 -13.410036 -0.01755489 0.0091810134 -0.039406792 -0.022438891 -13.410036 0 1884000 -13.410036 -13.410036 0.010476541 -0.021713283 0.031663693 0.021479213 -13.410036 0 1884100 -13.410036 -13.410036 -0.0064221724 -0.0034217959 -0.010147128 -0.0056975936 -13.410036 0 1884200 -13.410036 -13.410036 -0.0065156851 -0.0050417293 -0.0039918031 -0.010513523 -13.410036 0 1884300 -13.410036 -13.410036 -0.00083898351 -0.004889593 0.0083510225 -0.0059783801 -13.410036 0 1884400 -13.410036 -13.410036 1.3933685e-05 5.3271227e-06 1.0603584e-05 2.5870349e-05 -13.410036 0 1884500 -13.410036 -13.410036 1.0643186e-05 6.4057185e-05 -1.3616657e-05 -1.851097e-05 -13.410036 0 1884544 -13.410036 -13.410036 -1.2922497e-05 -5.6574361e-05 2.3954332e-05 -6.1474613e-06 -13.410036 0 Loop time of 7.84804 on 1 procs for 854 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 = -13.4098428732 -13.4100356413 -13.4100356413 Force two-norm initial, final = 0.0659346 2.02483e-07 Force max component initial, final = 0.0645676 1.84259e-07 Final line search alpha, max atom move = 1 1.84259e-07 Iterations, force evaluations = 854 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6202 | 7.6202 | 7.6202 | 0.0 | 97.10 Neigh | 0.013718 | 0.013718 | 0.013718 | 0.0 | 0.17 Comm | 0.042444 | 0.042444 | 0.042444 | 0.0 | 0.54 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.01 Other | | 0.1705 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 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 : 1884544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884544 -13.407486 -13.407486 4.3514077 -1.0697041 -0.039457134 14.163384 -13.407486 0 1884600 -13.407583 -13.407583 -0.062051805 -0.050680416 -0.012668128 -0.12280687 -13.407583 0 1884700 -13.407585 -13.407585 -0.007833589 -0.023726652 -0.028494123 0.028720008 -13.407585 0 1884800 -13.407585 -13.407585 -0.00043048153 0.0012895424 -0.0030892422 0.00050825521 -13.407585 0 1884900 -13.407585 -13.407585 -0.00028063355 -0.0060201152 0.006638653 -0.0014604384 -13.407585 0 1885000 -13.407585 -13.407585 0.0014837183 0.0011133361 0.001934441 0.0014033777 -13.407585 0 1885100 -13.407585 -13.407585 -0.00015438431 -4.945315e-05 -0.00016012669 -0.00025357309 -13.407585 0 1885200 -13.407585 -13.407585 4.6293562e-05 -2.8903056e-05 3.4254714e-05 0.00013352903 -13.407585 0 1885269 -13.407585 -13.407585 2.8057842e-07 1.0533889e-07 7.6047537e-07 -2.4079016e-08 -13.407585 0 Loop time of 7.80569 on 1 procs for 725 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4074856454 -13.4075849917 -13.4075849917 Force two-norm initial, final = 0.0470371 3.20641e-09 Force max component initial, final = 0.0461282 2.47719e-09 Final line search alpha, max atom move = 0.5 1.23859e-09 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6076 | 7.6076 | 7.6076 | 0.0 | 97.46 Neigh | 0.0058978 | 0.0058978 | 0.0058978 | 0.0 | 0.08 Comm | 0.052963 | 0.052963 | 0.052963 | 0.0 | 0.68 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.02 Other | | 0.1378 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1885269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885269 -13.406039 -13.406039 2.752041 -0.5422481 0.068376276 8.7299949 -13.406039 0 1885300 -13.406075 -13.406075 -0.76482183 0.20746542 -1.5450489 -0.95688196 -13.406075 0 1885400 -13.406077 -13.406077 0.025902879 -0.00064326129 -0.035639485 0.11399138 -13.406077 0 1885500 -13.406077 -13.406077 -0.018566481 -0.0053916174 0.018069196 -0.068377022 -13.406077 0 1885600 -13.406077 -13.406077 0.0056774781 0.0014001272 -0.0036730799 0.019305387 -13.406077 0 1885700 -13.406077 -13.406077 -0.0039618622 -0.02340786 -0.004236891 0.015759165 -13.406077 0 1885800 -13.406077 -13.406077 -2.3124461e-05 9.1071917e-05 -2.6253464e-05 -0.00013419184 -13.406077 0 1885900 -13.406077 -13.406077 -1.7808191e-06 -3.0095898e-06 -2.471104e-06 1.3823658e-07 -13.406077 0 1885975 -13.406077 -13.406077 2.1495607e-09 2.7470866e-09 2.2011746e-10 3.4814782e-09 -13.406077 0 Loop time of 6.08639 on 1 procs for 706 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4060390473 -13.4060769826 -13.4060769826 Force two-norm initial, final = 0.0289602 5.45775e-10 Force max component initial, final = 0.0284377 9.22134e-11 Final line search alpha, max atom move = 0.5 4.61067e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.85 | 5.85 | 5.85 | 0.0 | 96.12 Neigh | 0.020472 | 0.020472 | 0.020472 | 0.0 | 0.34 Comm | 0.034159 | 0.034159 | 0.034159 | 0.0 | 0.56 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.01 Other | | 0.1807 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 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 : 1885975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885975 -13.405496 -13.405496 0.7949995 -0.56681367 -0.016424764 2.9682369 -13.405496 0 1886000 -13.405501 -13.405501 0.052554327 0.082282641 0.026139115 0.049241226 -13.405501 0 1886100 -13.405501 -13.405501 -0.0015237371 -0.00016471617 0.0028843183 -0.0072908135 -13.405501 0 1886200 -13.405501 -13.405501 0.00040026446 -0.0029260849 0.0023495438 0.0017773345 -13.405501 0 1886300 -13.405501 -13.405501 -0.00016172511 -6.6967949e-05 -0.00051874655 0.00010053916 -13.405501 0 1886303 -13.405501 -13.405501 0.00017879358 -0.0023964808 0.00086010827 0.0020727532 -13.405501 0 Loop time of 2.86995 on 1 procs for 328 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 = -13.4054963246 -13.4055014784 -13.4055014784 Force two-norm initial, final = 0.0100346 1.08076e-05 Force max component initial, final = 0.00967009 7.80774e-06 Final line search alpha, max atom move = 1 7.80774e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7658 | 2.7658 | 2.7658 | 0.0 | 96.37 Neigh | 0.003264 | 0.003264 | 0.003264 | 0.0 | 0.11 Comm | 0.030313 | 0.030313 | 0.030313 | 0.0 | 1.06 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.00 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Other | | 0.0701 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1886303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886303 -13.405831 -13.405831 -0.50327013 0.22134648 0.038030275 -1.7691872 -13.405831 0 1886400 -13.405832 -13.405832 0.00051510993 0.00069733829 -0.0017270777 0.0025750692 -13.405832 0 1886500 -13.405832 -13.405832 0.0014803533 0.0015837606 0.0017998621 0.0010574372 -13.405832 0 1886600 -13.405832 -13.405832 0.00084247557 0.0014036784 0.0020220727 -0.00089832444 -13.405832 0 1886673 -13.405832 -13.405832 -1.6228134e-08 -1.150467e-06 1.7793982e-06 -6.7761564e-07 -13.405832 0 Loop time of 3.44153 on 1 procs for 370 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4058306148 -13.4058323835 -13.4058323835 Force two-norm initial, final = 0.00591776 6.79553e-08 Force max component initial, final = 0.00576398 1.46383e-08 Final line search alpha, max atom move = 0.5 7.31914e-09 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3527 | 3.3527 | 3.3527 | 0.0 | 97.42 Neigh | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 0.05 Comm | 0.019102 | 0.019102 | 0.019102 | 0.0 | 0.56 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.01 Other | | 0.06761 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 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 : 1886673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886673 -13.407058 -13.407058 -1.9468536 0.82496005 0.040640002 -6.7061609 -13.407058 0 1886700 -13.40708 -13.40708 -0.14662806 -0.11250169 -0.19623888 -0.13114359 -13.40708 0 1886800 -13.407081 -13.407081 -0.17739732 -0.30681873 0.059239279 -0.28461249 -13.407081 0 1886900 -13.407082 -13.407082 -0.020813945 0.10726641 -0.051889761 -0.11781849 -13.407082 0 1887000 -13.407082 -13.407082 0.0070853674 0.02314787 0.047293027 -0.049184795 -13.407082 0 1887100 -13.407082 -13.407082 -7.5886987e-05 -0.00032159095 0.00027253734 -0.00017860735 -13.407082 0 1887200 -13.407082 -13.407082 1.4918365e-05 4.1835118e-05 3.9979023e-05 -3.7059047e-05 -13.407082 0 1887300 -13.407082 -13.407082 7.4995251e-07 9.4743265e-06 -6.588603e-06 -6.3586595e-07 -13.407082 0 1887355 -13.407082 -13.407082 3.5763344e-10 -4.5834405e-09 3.2994153e-09 2.3569256e-09 -13.407082 0 Loop time of 6.07124 on 1 procs for 682 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4070575741 -13.4070824333 -13.4070824333 Force two-norm initial, final = 0.0223929 4.34833e-10 Force max component initial, final = 0.021848 9.76258e-11 Final line search alpha, max atom move = 0.5 4.88129e-11 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9299 | 5.9299 | 5.9299 | 0.0 | 97.67 Neigh | 0.0061314 | 0.0061314 | 0.0061314 | 0.0 | 0.10 Comm | 0.034225 | 0.034225 | 0.034225 | 0.0 | 0.56 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.01 Other | | 0.09999 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1887355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887355 -13.409194 -13.409194 -3.7890662 0.73844427 -0.13649028 -11.969153 -13.409194 0 1887400 -13.409268 -13.409268 -1.1665054 -0.78904446 -2.3135136 -0.39695814 -13.409268 0 1887500 -13.409271 -13.409271 0.0065561344 0.015701973 -0.0076015846 0.011568015 -13.409271 0 1887600 -13.409271 -13.409271 0.0087988843 0.0026343226 0.010128745 0.013633585 -13.409271 0 1887700 -13.409271 -13.409271 0.0028615845 0.0076661933 0.00287888 -0.0019603197 -13.409271 0 1887800 -13.409271 -13.409271 -6.5697883e-05 -4.7625902e-05 -5.6205314e-05 -9.3262433e-05 -13.409271 0 1887900 -13.409271 -13.409271 6.8225566e-06 -4.7923711e-06 -4.9143194e-06 3.017436e-05 -13.409271 0 1888000 -13.409271 -13.409271 1.3379321e-07 2.8316086e-07 4.2167401e-07 -3.0345525e-07 -13.409271 0 1888100 -13.409271 -13.409271 1.3737125e-07 1.7574975e-07 1.6764436e-07 6.8719652e-08 -13.409271 0 1888112 -13.409271 -13.409271 -6.848113e-09 -6.9517186e-08 -3.8581047e-08 8.7553894e-08 -13.409271 0 Loop time of 7.14754 on 1 procs for 757 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 = -13.4091938835 -13.409270955 -13.409270955 Force two-norm initial, final = 0.0397106 3.86474e-10 Force max component initial, final = 0.0389908 2.85214e-10 Final line search alpha, max atom move = 1 2.85214e-10 Iterations, force evaluations = 757 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9325 | 6.9325 | 6.9325 | 0.0 | 96.99 Neigh | 0.0093632 | 0.0093632 | 0.0093632 | 0.0 | 0.13 Comm | 0.052788 | 0.052788 | 0.052788 | 0.0 | 0.74 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.01 Other | | 0.1518 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1888112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888112 -13.41228 -13.41228 -5.3876644 1.1749946 -0.4777136 -16.860274 -13.41228 0 1888200 -13.412431 -13.412431 -0.16624581 -0.25396286 -0.45912227 0.21434769 -13.412431 0 1888300 -13.412436 -13.412436 0.03410051 0.081870985 -0.23706803 0.25749857 -13.412436 0 1888400 -13.412436 -13.412436 -0.10154607 -0.075496228 -0.0065569629 -0.22258502 -13.412436 0 1888500 -13.412437 -13.412437 0.04220795 -0.032722864 0.093109466 0.066237247 -13.412437 0 1888600 -13.412437 -13.412437 -0.0086888733 0.004999138 -0.018701672 -0.012364086 -13.412437 0 1888700 -13.412437 -13.412437 0.0045493424 -0.0022124042 0.0079068538 0.0079535777 -13.412437 0 1888800 -13.412437 -13.412437 -0.00041858319 8.2224257e-05 -0.00016074631 -0.0011772275 -13.412437 0 1888819 -13.412437 -13.412437 8.9076882e-05 8.8816071e-05 9.0738312e-05 8.7676262e-05 -13.412437 0 Loop time of 7.19501 on 1 procs for 707 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4122803218 -13.4124367638 -13.4124367638 Force two-norm initial, final = 0.0559859 7.779e-07 Force max component initial, final = 0.0549147 2.95476e-07 Final line search alpha, max atom move = 0.5 1.47738e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9158 | 6.9158 | 6.9158 | 0.0 | 96.12 Neigh | 0.012319 | 0.012319 | 0.012319 | 0.0 | 0.17 Comm | 0.078889 | 0.078889 | 0.078889 | 0.0 | 1.10 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.01 Other | | 0.1871 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1888819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888819 -13.416364 -13.416364 -6.5762951 1.7294691 0.01488841 -21.473243 -13.416364 0 1888900 -13.416622 -13.416622 0.37726284 0.16085766 0.03138392 0.93954694 -13.416622 0 1889000 -13.416625 -13.416625 -0.098835263 -0.16305628 -0.17851617 0.045066662 -13.416625 0 1889100 -13.416625 -13.416625 -0.15522326 -0.18431049 -0.19849773 -0.082861544 -13.416625 0 1889200 -13.416625 -13.416625 -0.11312625 -0.118431 -0.11337632 -0.10757143 -13.416625 0 1889300 -13.416625 -13.416625 0.0060750678 0.014088849 0.014410437 -0.010274083 -13.416625 0 1889400 -13.416625 -13.416625 0.0028602336 -0.0038095054 -0.0020767871 0.014466994 -13.416625 0 1889500 -13.416625 -13.416625 -0.017648989 -0.01356414 -0.01571914 -0.023663687 -13.416625 0 1889600 -13.416625 -13.416625 -0.0024533188 -0.0038075675 -0.0053443286 0.0017919397 -13.416625 0 1889700 -13.416625 -13.416625 -0.00059051866 0.00068882074 -0.00097293474 -0.001487442 -13.416625 0 1889800 -13.416625 -13.416625 -0.00033664171 -0.00036899068 0.00033310514 -0.00097403959 -13.416625 0 1889900 -13.416625 -13.416625 2.0589893e-05 1.5431326e-05 1.7993184e-05 2.8345167e-05 -13.416625 0 1890000 -13.416625 -13.416625 1.4541426e-06 1.1233908e-06 1.7574297e-06 1.4816072e-06 -13.416625 0 1890100 -13.416625 -13.416625 6.1458803e-08 4.5111453e-08 8.5759019e-08 5.3505935e-08 -13.416625 0 1890200 -13.416625 -13.416625 1.2328892e-10 -6.0311562e-11 1.8940548e-11 4.1123777e-10 -13.416625 0 1890211 -13.416625 -13.416625 2.4092475e-11 4.6857864e-11 3.3777498e-11 -8.3579355e-12 -13.416625 0 Loop time of 14.6131 on 1 procs for 1392 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 = -13.4163638191 -13.4166254469 -13.4166254469 Force two-norm initial, final = 0.0713464 2.66105e-13 Force max component initial, final = 0.0699223 1.5253e-13 Final line search alpha, max atom move = 1 1.5253e-13 Iterations, force evaluations = 1392 2781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.161 | 14.161 | 14.161 | 0.0 | 96.90 Neigh | 0.018369 | 0.018369 | 0.018369 | 0.0 | 0.13 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 0.75 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 0.01 Other | | 0.3217 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 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 : 1890211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890211 -13.421495 -13.421495 -8.265736 1.640899 -0.10624287 -26.331864 -13.421495 0 1890300 -13.421882 -13.421882 0.68199549 0.3882488 0.97469292 0.68304474 -13.421882 0 1890400 -13.421888 -13.421888 0.13409888 -0.020375947 0.30984445 0.11282814 -13.421888 0 1890500 -13.42189 -13.42189 -0.14171613 -0.2769515 0.11308158 -0.26127847 -13.42189 0 1890600 -13.421895 -13.421895 0.078076749 0.095308697 0.072375739 0.06654581 -13.421895 0 1890700 -13.421895 -13.421895 -0.032453371 -0.00088877016 -0.028390721 -0.068080622 -13.421895 0 1890800 -13.421895 -13.421895 0.0024993951 0.010318263 0.043266886 -0.046086964 -13.421895 0 1890900 -13.421895 -13.421895 0.005188729 0.0045138618 0.010665812 0.00038651353 -13.421895 0 1891000 -13.421895 -13.421895 0.00047157547 0.0010565775 -5.8734547e-06 0.00036402233 -13.421895 0 1891055 -13.421895 -13.421895 0.00037557244 -3.4878266e-05 0.00083350841 0.00032808719 -13.421895 0 Loop time of 7.55804 on 1 procs for 844 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 = -13.4214949562 -13.4218953897 -13.4218953897 Force two-norm initial, final = 0.0873659 3.33884e-06 Force max component initial, final = 0.0857171 2.71237e-06 Final line search alpha, max atom move = 1 2.71237e-06 Iterations, force evaluations = 844 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2783 | 7.2783 | 7.2783 | 0.0 | 96.30 Neigh | 0.029078 | 0.029078 | 0.029078 | 0.0 | 0.38 Comm | 0.071255 | 0.071255 | 0.071255 | 0.0 | 0.94 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.01 Other | | 0.1783 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 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 : 1891055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891055 -13.427737 -13.427737 -9.827657 1.5855359 -0.063961793 -31.004545 -13.427737 0 1891100 -13.428273 -13.428273 -0.80504425 -1.5304777 0.17833434 -1.0629894 -13.428273 0 1891200 -13.4283 -13.4283 0.24088671 1.1903821 0.29348951 -0.76121148 -13.4283 0 1891300 -13.428303 -13.428303 0.0068807394 0.17335238 -0.15086294 -0.0018472203 -13.428303 0 1891400 -13.428304 -13.428304 0.03490768 -0.056771515 0.15138589 0.010108662 -13.428304 0 1891500 -13.428305 -13.428305 0.060048156 0.077987264 0.084294871 0.017862333 -13.428305 0 1891600 -13.428305 -13.428305 -0.015516422 -0.013167918 0.028757489 -0.062138836 -13.428305 0 1891700 -13.428305 -13.428305 -0.016616449 -0.016847316 -0.025190589 -0.007811442 -13.428305 0 1891800 -13.428305 -13.428305 9.2389113e-05 -0.00093506281 -0.0015455275 0.0027577577 -13.428305 0 1891900 -13.428305 -13.428305 0.0029676422 0.0021322669 0.0014802178 0.0052904419 -13.428305 0 1892000 -13.428305 -13.428305 0.0028456893 0.0043170847 0.0048756083 -0.00065562503 -13.428305 0 1892100 -13.428305 -13.428305 -1.3426268e-05 3.1074444e-05 9.7073843e-06 -8.1060633e-05 -13.428305 0 1892119 -13.428305 -13.428305 3.0581958e-05 -7.7924921e-06 4.6765568e-05 5.2772799e-05 -13.428305 0 Loop time of 9.24079 on 1 procs for 1064 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4277368462 -13.4283048509 -13.4283048509 Force two-norm initial, final = 0.1028 2.64504e-07 Force max component initial, final = 0.10089 1.71724e-07 Final line search alpha, max atom move = 0.5 8.58621e-08 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8297 | 8.8297 | 8.8297 | 0.0 | 95.55 Neigh | 0.084666 | 0.084666 | 0.084666 | 0.0 | 0.92 Comm | 0.098317 | 0.098317 | 0.098317 | 0.0 | 1.06 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.01 Other | | 0.2267 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48071 ave 48071 max 48071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48071 Ave neighs/atom = 414.405 Neighbor list builds = 34 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 : 1892119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892119 -13.435146 -13.435146 -11.387318 1.3171616 0.029021306 -35.508138 -13.435146 0 1892200 -13.435894 -13.435894 0.93134633 0.45534848 1.3987864 0.93990414 -13.435894 0 1892300 -13.435909 -13.435909 0.076442142 -0.079574955 0.17148346 0.13741792 -13.435909 0 1892400 -13.435909 -13.435909 -0.031221098 -0.015214257 -0.0046317921 -0.073817245 -13.435909 0 1892500 -13.435909 -13.435909 0.0055590296 0.0073275504 0.0014124985 0.0079370399 -13.435909 0 1892600 -13.435909 -13.435909 -0.00020851121 -0.00018401739 -0.00057303016 0.00013151392 -13.435909 0 1892700 -13.435909 -13.435909 -0.00038039122 6.2301731e-05 -0.00040279456 -0.00080068084 -13.435909 0 1892800 -13.435909 -13.435909 4.8639217e-05 4.8422767e-05 8.8450557e-05 9.0443259e-06 -13.435909 0 1892887 -13.435909 -13.435909 2.2318781e-06 2.2954983e-06 2.1687942e-06 2.2313416e-06 -13.435909 0 Loop time of 7.53282 on 1 procs for 768 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4351462113 -13.4359090837 -13.4359090837 Force two-norm initial, final = 0.117654 1.57451e-08 Force max component initial, final = 0.115493 7.46199e-09 Final line search alpha, max atom move = 0.5 3.731e-09 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1959 | 7.1959 | 7.1959 | 0.0 | 95.53 Neigh | 0.056475 | 0.056475 | 0.056475 | 0.0 | 0.75 Comm | 0.09275 | 0.09275 | 0.09275 | 0.0 | 1.23 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.01 Other | | 0.1866 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48103 ave 48103 max 48103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48103 Ave neighs/atom = 414.681 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892887 -13.443754 -13.443754 -12.899087 0.77400149 0.20877161 -39.680033 -13.443754 0 1892900 -13.444445 -13.444445 -1.1029666 -3.278308 -0.25708958 0.22649791 -13.444445 0 1893000 -13.444726 -13.444726 0.13913788 0.042998249 0.028786383 0.34562902 -13.444726 0 1893100 -13.44473 -13.44473 0.039509 0.072878795 0.061779967 -0.016131763 -13.44473 0 1893200 -13.44473 -13.44473 0.016543222 -0.015442134 0.0080273881 0.057044412 -13.44473 0 1893300 -13.44473 -13.44473 -0.01655347 -0.0069418708 -0.022085498 -0.020633041 -13.44473 0 1893400 -13.44473 -13.44473 -0.00016861259 8.5189705e-05 -5.860752e-05 -0.00053241996 -13.44473 0 1893500 -13.44473 -13.44473 2.7305728e-06 3.9807414e-06 9.7593593e-06 -5.5483823e-06 -13.44473 0 1893593 -13.44473 -13.44473 -2.170252e-10 -1.9607818e-08 1.1814501e-08 7.1422413e-09 -13.44473 0 Loop time of 8.9995 on 1 procs for 706 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4437540748 -13.4447304762 -13.4447304762 Force two-norm initial, final = 0.131409 4.20547e-10 Force max component initial, final = 0.128997 1.13522e-10 Final line search alpha, max atom move = 0.5 5.67609e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5298 | 8.5298 | 8.5298 | 0.0 | 94.78 Neigh | 0.12777 | 0.12777 | 0.12777 | 0.0 | 1.42 Comm | 0.10945 | 0.10945 | 0.10945 | 0.0 | 1.22 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.01 Other | | 0.2314 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 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 : 1893593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893593 -13.45353 -13.45353 -14.415365 -0.17827201 0.52762586 -43.595448 -13.45353 0 1893600 -13.454329 -13.454329 2.3028149 -3.9511916 12.647358 -1.7877218 -13.454329 0 1893700 -13.454709 -13.454709 1.2685291 8.0893194 -0.99610106 -3.2876311 -13.454709 0 1893800 -13.454724 -13.454724 -0.011108638 -0.0058583199 -0.041036892 0.013569297 -13.454724 0 1893900 -13.454724 -13.454724 -0.0011491606 6.8545422e-05 -0.0038901547 0.00037412746 -13.454724 0 1894000 -13.454724 -13.454724 0.00052989428 7.3338746e-05 0.0012457784 0.00027056573 -13.454724 0 1894100 -13.454724 -13.454724 -3.2884151e-06 -5.2989293e-06 -7.3789842e-06 2.8126681e-06 -13.454724 0 1894114 -13.454724 -13.454724 1.0714864e-05 7.0848134e-06 1.7162084e-05 7.8976952e-06 -13.454724 0 Loop time of 5.7852 on 1 procs for 521 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4535302687 -13.454724235 -13.454724235 Force two-norm initial, final = 0.144313 1.05803e-07 Force max component initial, final = 0.141645 5.573e-08 Final line search alpha, max atom move = 1 5.573e-08 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4688 | 5.4688 | 5.4688 | 0.0 | 94.53 Neigh | 0.10133 | 0.10133 | 0.10133 | 0.0 | 1.75 Comm | 0.070069 | 0.070069 | 0.070069 | 0.0 | 1.21 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.01 Other | | 0.1442 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 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 : 1894114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894114 -13.464329 -13.464329 -15.501299 -1.6309174 0.93709175 -45.81007 -13.464329 0 1894200 -13.465677 -13.465677 -0.14424347 -1.4291414 0.53110199 0.46530899 -13.465677 0 1894300 -13.465694 -13.465694 -0.10752379 -0.105421 -0.12505555 -0.092094821 -13.465694 0 1894400 -13.465694 -13.465694 0.17302495 0.17505681 0.15952724 0.18449081 -13.465694 0 1894500 -13.465694 -13.465694 0.052135748 0.044175417 0.0091641266 0.1030677 -13.465694 0 1894600 -13.465694 -13.465694 0.0016993718 0.00050993045 0.00020216236 0.0043860225 -13.465694 0 1894700 -13.465694 -13.465694 3.5147228e-05 7.1065012e-06 8.074965e-05 1.7585532e-05 -13.465694 0 1894800 -13.465694 -13.465694 7.4399473e-05 0.00011005307 0.00017683607 -6.3690727e-05 -13.465694 0 1894820 -13.465694 -13.465694 -2.7020993e-09 1.2493252e-07 -1.4857299e-08 -1.1818152e-07 -13.465694 0 Loop time of 7.40755 on 1 procs for 706 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4643294687 -13.4656942632 -13.4656942632 Force two-norm initial, final = 0.151789 1.50366e-08 Force max component initial, final = 0.148749 3.12981e-09 Final line search alpha, max atom move = 0.5 1.56491e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1202 | 7.1202 | 7.1202 | 0.0 | 96.12 Neigh | 0.048571 | 0.048571 | 0.048571 | 0.0 | 0.66 Comm | 0.082663 | 0.082663 | 0.082663 | 0.0 | 1.12 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.01 Other | | 0.1551 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894820 -13.475764 -13.475764 -15.877585 -3.2160325 1.9291224 -46.345845 -13.475764 0 1894900 -13.477174 -13.477174 1.1508237 5.0165218 2.8526825 -4.4167334 -13.477174 0 1895000 -13.477194 -13.477194 -0.16425872 -0.30480862 -0.04460298 -0.14336457 -13.477194 0 1895100 -13.477195 -13.477195 0.10968223 0.18654104 -0.024100725 0.16660637 -13.477195 0 1895200 -13.477195 -13.477195 -0.13520061 -0.13645885 -0.11609892 -0.15304405 -13.477195 0 1895300 -13.477196 -13.477196 0.025699213 0.092222987 0.011028952 -0.026154302 -13.477196 0 1895400 -13.477196 -13.477196 0.0088103698 0.026032479 -0.0031983338 0.0035969641 -13.477196 0 1895500 -13.477196 -13.477196 0.00030485485 0.00041161634 0.00015870214 0.00034424607 -13.477196 0 1895600 -13.477196 -13.477196 -0.00022351266 0.00024034101 -0.00018758557 -0.00072329343 -13.477196 0 1895700 -13.477196 -13.477196 -0.00038688884 -0.0016506387 0.00067725288 -0.00018728066 -13.477196 0 1895800 -13.477196 -13.477196 -8.3558249e-05 -1.9528857e-05 -0.00015180818 -7.9337707e-05 -13.477196 0 1895875 -13.477196 -13.477196 8.4476597e-06 -9.3457588e-05 0.00019110072 -7.2300157e-05 -13.477196 0 Loop time of 9.92697 on 1 procs for 1055 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4757643646 -13.4771955341 -13.4771955341 Force two-norm initial, final = 0.153938 7.68974e-07 Force max component initial, final = 0.150391 6.19745e-07 Final line search alpha, max atom move = 1 6.19745e-07 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5826 | 9.5826 | 9.5826 | 0.0 | 96.53 Neigh | 0.06584 | 0.06584 | 0.06584 | 0.0 | 0.66 Comm | 0.071618 | 0.071618 | 0.071618 | 0.0 | 0.72 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.01 Other | | 0.2054 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1895875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895875 -13.487105 -13.487105 -15.425469 -5.4332446 3.266908 -44.110071 -13.487105 0 1895900 -13.488297 -13.488297 -5.8115007 -14.525405 -8.952923 6.0438256 -13.488297 0 1896000 -13.488409 -13.488409 -0.73682746 -1.5275722 0.4303741 -1.1132842 -13.488409 0 1896100 -13.488414 -13.488414 -0.23874157 -0.068398783 -0.23892049 -0.40890545 -13.488414 0 1896200 -13.48842 -13.48842 -0.034382596 -0.23460727 0.34124566 -0.20978618 -13.48842 0 1896300 -13.488424 -13.488424 0.20948261 0.2863052 0.1775233 0.16461931 -13.488424 0 1896400 -13.488424 -13.488424 0.0087396932 0.0051262674 0.010273496 0.010819316 -13.488424 0 1896500 -13.488424 -13.488424 0.0024969825 0.0036389486 0.0050208954 -0.0011688967 -13.488424 0 1896600 -13.488424 -13.488424 5.0241014e-05 4.1880057e-05 3.4081037e-05 7.4761947e-05 -13.488424 0 1896700 -13.488424 -13.488424 -3.125455e-06 8.355053e-06 1.0307815e-05 -2.8039233e-05 -13.488424 0 1896800 -13.488424 -13.488424 -3.0489894e-06 -1.3079658e-05 -1.1823851e-05 1.5756541e-05 -13.488424 0 1896900 -13.488424 -13.488424 2.4500413e-07 3.4432112e-07 3.4735899e-07 4.3332296e-08 -13.488424 0 1896932 -13.488424 -13.488424 2.8903286e-10 8.7509213e-09 -8.434194e-09 5.503713e-10 -13.488424 0 Loop time of 12.5394 on 1 procs for 1057 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4871052158 -13.4884244678 -13.4884244678 Force two-norm initial, final = 0.147511 3.29143e-10 Force max component initial, final = 0.143046 7.07994e-11 Final line search alpha, max atom move = 0.5 3.53997e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.078 | 12.078 | 12.078 | 0.0 | 96.32 Neigh | 0.070051 | 0.070051 | 0.070051 | 0.0 | 0.56 Comm | 0.10112 | 0.10112 | 0.10112 | 0.0 | 0.81 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.01 Other | | 0.2889 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 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 : 1896932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896932 -13.497229 -13.497229 -13.698039 -7.8791782 5.0961897 -38.311129 -13.497229 0 1897000 -13.498201 -13.498201 -0.080370261 -0.18530584 -0.58617717 0.53037223 -13.498201 0 1897100 -13.498216 -13.498216 0.1445143 0.19195002 -0.051785531 0.2933784 -13.498216 0 1897200 -13.498218 -13.498218 0.23943555 0.35407651 0.15854026 0.20568989 -13.498218 0 1897300 -13.498223 -13.498223 -0.11552792 -0.94815297 -0.04856568 0.65013489 -13.498223 0 1897400 -13.498224 -13.498224 0.0058698381 -0.0042069695 -0.015356968 0.037173452 -13.498224 0 1897500 -13.498224 -13.498224 -0.013670057 -0.014287477 -0.015529788 -0.011192905 -13.498224 0 1897600 -13.498224 -13.498224 -0.016009816 0.00023868616 -0.024667416 -0.02360072 -13.498224 0 1897700 -13.498224 -13.498224 -0.0018805472 0.010851983 0.0036225568 -0.020116181 -13.498224 0 1897800 -13.498224 -13.498224 0.0015114421 0.0011792729 0.0036705279 -0.00031547442 -13.498224 0 1897900 -13.498224 -13.498224 0.00042086904 0.00040381828 0.00033330839 0.00052548044 -13.498224 0 1897989 -13.498224 -13.498224 9.9940136e-09 -2.3117196e-07 1.2970796e-07 1.3144605e-07 -13.498224 0 Loop time of 11.2089 on 1 procs for 1057 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4972286894 -13.4982243826 -13.4982243826 Force two-norm initial, final = 0.130443 4.66827e-08 Force max component initial, final = 0.124169 8.64132e-09 Final line search alpha, max atom move = 0.5 4.32066e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.782 | 10.782 | 10.782 | 0.0 | 96.19 Neigh | 0.065108 | 0.065108 | 0.065108 | 0.0 | 0.58 Comm | 0.09845 | 0.09845 | 0.09845 | 0.0 | 0.88 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.01 Other | | 0.2614 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48283 ave 48283 max 48283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48283 Ave neighs/atom = 416.233 Neighbor list builds = 48 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 : 1897989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897989 -13.504782 -13.504782 -10.296388 -10.197589 7.4935853 -28.18516 -13.504782 0 1898000 -13.505184 -13.505184 -0.23108063 -1.4268105 -14.181164 14.914732 -13.505184 0 1898100 -13.505301 -13.505301 -0.066333952 -0.24356118 0.069568981 -0.02500966 -13.505301 0 1898200 -13.505304 -13.505304 -0.012623457 0.1520247 -0.27061993 0.080724853 -13.505304 0 1898300 -13.505306 -13.505306 0.024691861 0.081862837 0.029796875 -0.03758413 -13.505306 0 1898400 -13.505306 -13.505306 -0.0016492578 -0.0067321105 0.0037109157 -0.0019265785 -13.505306 0 1898500 -13.505306 -13.505306 -0.00013300455 -0.00035298653 5.2946794e-05 -9.8973905e-05 -13.505306 0 1898585 -13.505306 -13.505306 0.00017524658 0.00084227408 -0.00014751718 -0.00016901717 -13.505306 0 Loop time of 6.98737 on 1 procs for 596 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5047815096 -13.5053060647 -13.5053060647 Force two-norm initial, final = 0.101889 2.86019e-06 Force max component initial, final = 0.091305 2.72785e-06 Final line search alpha, max atom move = 1 2.72785e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7574 | 6.7574 | 6.7574 | 0.0 | 96.71 Neigh | 0.028651 | 0.028651 | 0.028651 | 0.0 | 0.41 Comm | 0.049273 | 0.049273 | 0.049273 | 0.0 | 0.71 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.01 Other | | 0.151 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 Neighbor list builds = 32 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 : 1898585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898585 -13.508669 -13.508669 -5.5212976 -12.348547 9.9349539 -14.150299 -13.508669 0 1898600 -13.50877 -13.50877 -1.0846891 0.81586932 -3.4540646 -0.61587214 -13.50877 0 1898700 -13.508799 -13.508799 0.36734548 -0.11061471 0.021049958 1.1916012 -13.508799 0 1898800 -13.508804 -13.508804 0.17251506 -0.2335101 0.28526508 0.46579021 -13.508804 0 1898900 -13.508805 -13.508805 0.0058676017 -0.073251559 -0.039472436 0.1303268 -13.508805 0 1899000 -13.508805 -13.508805 -0.004336817 0.07662001 -0.058184726 -0.031445736 -13.508805 0 1899100 -13.508805 -13.508805 -0.00041223982 0.00030567848 -0.00023171699 -0.001310681 -13.508805 0 1899200 -13.508805 -13.508805 -6.8543454e-05 3.9295611e-05 -0.00033059889 8.5672913e-05 -13.508805 0 1899291 -13.508805 -13.508805 -8.1178644e-07 -1.1844446e-06 -1.4020172e-06 1.5110254e-07 -13.508805 0 Loop time of 7.31006 on 1 procs for 706 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5086688206 -13.508804894 -13.508804894 Force two-norm initial, final = 0.0694817 5.18403e-07 Force max component initial, final = 0.0458237 9.75959e-08 Final line search alpha, max atom move = 0.5 4.87979e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0468 | 7.0468 | 7.0468 | 0.0 | 96.40 Neigh | 0.019452 | 0.019452 | 0.019452 | 0.0 | 0.27 Comm | 0.037265 | 0.037265 | 0.037265 | 0.0 | 0.51 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.017263 | 0.017263 | 0.017263 | 0.0 | 0.24 Other | | 0.1891 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 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 : 1899291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899291 -13.508725 -13.508725 0.12442778 -11.810485 11.866136 0.31763302 -13.508725 0 1899300 -13.508735 -13.508735 0.024565389 0.046918355 0.0054093632 0.021368447 -13.508735 0 1899400 -13.508735 -13.508735 0.00019096599 0.00065764804 -0.00043961268 0.0003548626 -13.508735 0 1899464 -13.508735 -13.508735 0.0007181026 0.0018253276 6.5844171e-05 0.00026313604 -13.508735 0 Loop time of 1.81346 on 1 procs for 173 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5087248143 -13.5087353846 -13.5087353846 Force two-norm initial, final = 0.0542174 6.03075e-06 Force max component initial, final = 0.0384203 5.9117e-06 Final line search alpha, max atom move = 1 5.9117e-06 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7786 | 1.7786 | 1.7786 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089123 | 0.0089123 | 0.0089123 | 0.0 | 0.49 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Other | | 0.02561 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 3:46:57 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.63443 5.63443 5.63443 Created orthogonal box = (0 0 0) to (6.90074 3.98414 188.676) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.20098 7.96829 9.75912 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 = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 1 1 23 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -13.250882 -13.250882 368.48788 -29.083032 -29.083032 1163.6297 -13.250882 0 100 -13.455235 -13.455235 -2.1912215 -9.2080726 0.1586086 2.4757996 -13.455235 0 200 -13.456718 -13.456718 4.070056 5.7868095 2.9829701 3.4403885 -13.456718 0 300 -13.457091 -13.457091 -0.42261248 -0.99146884 -0.33299749 0.056628877 -13.457091 0 400 -13.457118 -13.457118 0.17461732 0.5094973 -0.31625658 0.33061125 -13.457118 0 500 -13.457123 -13.457123 0.0037027034 -0.13573724 -0.23072997 0.37757532 -13.457123 0 600 -13.457124 -13.457124 -0.0054323578 0.14322325 0.10572236 -0.26524268 -13.457124 0 700 -13.457125 -13.457125 -0.012151936 0.10606942 -0.1413542 -0.0011710307 -13.457125 0 800 -13.457412 -13.457412 -15.268612 -7.8286436 -9.0777356 -28.899457 -13.457412 0 900 -13.49418 -13.49418 -2.0709016 -1.6478072 -1.7262775 -2.83862 -13.49418 0 1000 -13.497788 -13.497788 -4.7570669 -15.43422 7.1167283 -5.9537091 -13.497788 0 1100 -13.500593 -13.500593 1.972315 7.3033111 1.5124742 -2.8988402 -13.500593 0 1200 -13.501655 -13.501655 -1.9948072 -6.0240661 -1.6033919 1.6430366 -13.501655 0 1300 -13.504745 -13.504745 -1.6912277 -0.33995023 -1.8112804 -2.9224524 -13.504745 0 1400 -13.505196 -13.505196 -0.32648962 -0.33492746 -0.52313609 -0.12140532 -13.505196 0 1500 -13.505529 -13.505529 -2.79671 6.730623 -8.0497859 -7.070967 -13.505529 0 1600 -13.505886 -13.505886 0.86219669 0.63608471 1.2344002 0.71610517 -13.505886 0 1700 -13.505994 -13.505994 1.2832795 3.9049598 -1.4535316 1.3984104 -13.505994 0 1800 -13.506057 -13.506057 -0.78714234 -1.331988 -0.77367762 -0.25576144 -13.506057 0 1900 -13.506081 -13.506081 -0.12772047 -0.21377969 0.29420456 -0.46358629 -13.506081 0 2000 -13.506089 -13.506089 -0.057972312 -0.10431704 -0.17405172 0.10445183 -13.506089 0 2100 -13.506091 -13.506091 -0.032610577 -0.054018325 -0.023007675 -0.020805729 -13.506091 0 2200 -13.506094 -13.506094 -0.078537951 -0.25773096 0.24537388 -0.22325677 -13.506094 0 2300 -13.506105 -13.506105 0.24717258 0.27480084 0.18273339 0.2839835 -13.506105 0 2400 -13.506107 -13.506107 0.088137157 0.39483638 -0.040333693 -0.090091217 -13.506107 0 2500 -13.506109 -13.506109 0.028538353 0.0069004896 0.020826372 0.057888197 -13.506109 0 2600 -13.506109 -13.506109 -0.036959404 -0.023269612 -0.022401575 -0.065207026 -13.506109 0 2700 -13.506109 -13.506109 -0.033800512 0.00076256367 -0.055037333 -0.047126768 -13.506109 0 2800 -13.506109 -13.506109 -0.015333712 -0.01693515 -0.01906535 -0.010000636 -13.506109 0 2900 -13.506109 -13.506109 -0.00068157324 0.0063283616 0.0013190688 -0.0096921501 -13.506109 0 3000 -13.506109 -13.506109 -0.0026728417 -0.0099487382 -0.0042791641 0.0062093772 -13.506109 0 3100 -13.506109 -13.506109 -0.00037776187 -0.0018009073 -0.00041395425 0.0010815759 -13.506109 0 3200 -13.506109 -13.506109 0.00027830954 0.00037301613 0.00015718341 0.00030472908 -13.506109 0 3300 -13.506109 -13.506109 -0.0001792204 -0.00018921157 -0.00016453133 -0.0001839183 -13.506109 0 3400 -13.506109 -13.506109 0.00013571765 9.3649207e-05 0.00022693129 8.657246e-05 -13.506109 0 3461 -13.506109 -13.506109 6.0545898e-05 6.0183812e-05 2.0748134e-05 0.00010070575 -13.506109 0 Loop time of 36.3592 on 1 procs for 3461 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 = -13.250882373 -13.5061088993 -13.5061088993 Force two-norm initial, final = 3.94345 4.12443e-07 Force max component initial, final = 3.76749 3.26057e-07 Final line search alpha, max atom move = 1 3.26057e-07 Iterations, force evaluations = 3461 6909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.306 | 34.306 | 34.306 | 0.0 | 94.35 Neigh | 1.0018 | 1.0018 | 1.0018 | 0.0 | 2.76 Comm | 0.34286 | 0.34286 | 0.34286 | 0.0 | 0.94 Output | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7077 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 715 Dangerous builds = 425 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 : 3461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3461 -13.249382 -13.249382 366.64452 76.555478 -131.55031 1154.9284 -13.249382 0 3500 -13.446575 -13.446575 -7.9980844 -39.132614 9.5338834 5.6044778 -13.446575 0 3600 -13.451729 -13.451729 -0.73736291 -0.18546793 -0.89136369 -1.1352571 -13.451729 0 3700 -13.453035 -13.453035 0.55492871 0.19431265 1.1610665 0.30940695 -13.453035 0 3800 -13.47268 -13.47268 32.163334 22.59435 -19.688726 93.584378 -13.47268 0 3900 -13.491137 -13.491137 5.843635 11.204579 18.066628 -11.740302 -13.491137 0 4000 -13.498593 -13.498593 -2.9418162 -4.1190389 -2.5148503 -2.1915595 -13.498593 0 4100 -13.501625 -13.501625 -0.32029615 -0.70321486 0.95498055 -1.2126541 -13.501625 0 4200 -13.505369 -13.505369 0.53794304 0.28750881 1.0435093 0.28281104 -13.505369 0 4300 -13.506361 -13.506361 6.5609431 9.1268477 4.1063437 6.4496379 -13.506361 0 4400 -13.507162 -13.507162 0.10178824 -0.87446993 -0.26687555 1.4467102 -13.507162 0 4500 -13.508825 -13.508825 -0.18038642 -0.3271453 -0.33066346 0.11664951 -13.508825 0 4600 -13.509 -13.509 0.25913266 2.2631103 -0.84968484 -0.63602753 -13.509 0 4700 -13.509122 -13.509122 -0.55148937 0.67116328 -0.11047671 -2.2151547 -13.509122 0 4800 -13.509151 -13.509151 0.54576688 1.0421963 0.037017763 0.55808656 -13.509151 0 4900 -13.509166 -13.509166 1.3468146 2.6005603 0.72718204 0.71270155 -13.509166 0 5000 -13.509172 -13.509172 -0.23944289 -0.065608851 -0.4790634 -0.17365643 -13.509172 0 5100 -13.509175 -13.509175 0.021969263 0.23348295 -0.45553549 0.28796033 -13.509175 0 5200 -13.509176 -13.509176 0.080470755 0.044264711 0.044537594 0.15260996 -13.509176 0 5300 -13.509177 -13.509177 -0.052456 -0.10067224 -0.027584765 -0.029110998 -13.509177 0 5400 -13.509177 -13.509177 -0.035161009 -0.13667344 0.040720924 -0.0095305087 -13.509177 0 5500 -13.509178 -13.509178 -0.093747591 -0.12799079 -0.11625867 -0.03699331 -13.509178 0 5600 -13.509178 -13.509178 -0.0017956345 -0.019529912 0.016448254 -0.0023052458 -13.509178 0 5700 -13.509178 -13.509178 -0.0037644558 0.0091524889 -0.0013040363 -0.01914182 -13.509178 0 5800 -13.509178 -13.509178 0.014108024 -0.0019243128 0.013877494 0.030370892 -13.509178 0 5900 -13.509178 -13.509178 -0.018771482 -0.012199745 -0.02335564 -0.020759061 -13.509178 0 6000 -13.509178 -13.509178 -0.013952782 -0.0067657159 -0.021430542 -0.013662089 -13.509178 0 6100 -13.509178 -13.509178 0.0022234401 -0.0010727268 0.0036642349 0.0040788122 -13.509178 0 6200 -13.509178 -13.509178 0.00037285793 0.00048520292 -0.00020716586 0.00084053673 -13.509178 0 6300 -13.509178 -13.509178 -4.9003248e-06 -3.3760966e-05 8.0195724e-05 -6.1135732e-05 -13.509178 0 6308 -13.509178 -13.509178 -0.00013273963 -2.9229149e-05 -0.00015913647 -0.00020985328 -13.509178 0 Loop time of 28.0661 on 1 procs for 2847 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.2493821716 -13.5091782412 -13.5091782412 Force two-norm initial, final = 3.94089 9.10895e-07 Force max component initial, final = 3.73984 6.79541e-07 Final line search alpha, max atom move = 1 6.79541e-07 Iterations, force evaluations = 2847 5681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.311 | 26.311 | 26.311 | 0.0 | 93.75 Neigh | 0.94364 | 0.94364 | 0.94364 | 0.0 | 3.36 Comm | 0.2414 | 0.2414 | 0.2414 | 0.0 | 0.86 Output | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5692 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 697 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 : 6308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6308 -13.509135 -13.509135 0.065822019 -1.9397777 1.96229 0.17495377 -13.509135 0 6400 -13.509135 -13.509135 0.0051123997 0.0067101519 0.0039735522 0.0046534949 -13.509135 0 6500 -13.509135 -13.509135 -0.00048194841 -0.00012844489 -0.00086308636 -0.00045431398 -13.509135 0 6600 -13.509135 -13.509135 -8.1635666e-05 -0.00056466856 0.00045364533 -0.00013388377 -13.509135 0 6663 -13.509135 -13.509135 -9.3124895e-08 2.2309306e-06 -2.1684752e-06 -3.4183004e-07 -13.509135 0 Loop time of 3.47513 on 1 procs for 355 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5091346916 -13.5091349966 -13.5091349966 Force two-norm initial, final = 0.00895248 9.55872e-08 Force max component initial, final = 0.00635341 2.52945e-08 Final line search alpha, max atom move = 0.5 1.26472e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3708 | 3.3708 | 3.3708 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033967 | 0.033967 | 0.033967 | 0.0 | 0.98 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.02 Other | | 0.06973 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6663 -13.509008 -13.509008 0.19266847 -1.9170516 1.9838026 0.51125437 -13.509008 0 6700 -13.509008 -13.509008 0.016267104 -0.041320053 0.016882525 0.07323884 -13.509008 0 6800 -13.509008 -13.509008 -0.0054514793 0.00042354747 -0.012474239 -0.0043037463 -13.509008 0 6900 -13.509008 -13.509008 0.0013208595 0.0015306302 0.0018364243 0.00059552387 -13.509008 0 7000 -13.509008 -13.509008 -0.00063093863 -0.00080688879 -0.0007009753 -0.00038495178 -13.509008 0 7018 -13.509008 -13.509008 -3.0474648e-06 4.416574e-05 -5.6678667e-05 3.3705326e-06 -13.509008 0 Loop time of 3.31873 on 1 procs for 355 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5090078026 -13.5090082513 -13.5090082513 Force two-norm initial, final = 0.0090913 1.02452e-06 Force max component initial, final = 0.00642308 2.72929e-07 Final line search alpha, max atom move = 0.5 1.36464e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2134 | 3.2134 | 3.2134 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 0.56 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.02 Other | | 0.0862 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7018 -13.508802 -13.508802 0.31253505 -1.8905314 1.9997461 0.82839045 -13.508802 0 7100 -13.508803 -13.508803 0.0067303726 -0.0090267045 0.0059446473 0.023273175 -13.508803 0 7200 -13.508803 -13.508803 0.011518024 0.023912036 -0.014653403 0.025295438 -13.508803 0 7300 -13.508803 -13.508803 0.0017534441 0.0036741295 0.0027958952 -0.0012096923 -13.508803 0 7400 -13.508803 -13.508803 0.0016540003 0.0014147511 0.0026586034 0.00088864642 -13.508803 0 7500 -13.508803 -13.508803 4.8468487e-05 9.7346662e-06 8.2745935e-05 5.292486e-05 -13.508803 0 7600 -13.508803 -13.508803 2.1220002e-07 3.6766239e-07 -1.7325148e-07 4.4218916e-07 -13.508803 0 7700 -13.508803 -13.508803 7.7275551e-09 4.7141026e-08 -1.4119851e-08 -9.8385101e-09 -13.508803 0 7739 -13.508803 -13.508803 3.5920333e-10 3.6024403e-10 3.4135679e-10 3.7600916e-10 -13.508803 0 Loop time of 7.02494 on 1 procs for 721 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5088020612 -13.5088027735 -13.5088027735 Force two-norm initial, final = 0.00932329 3.16862e-12 Force max component initial, final = 0.00647474 1.21743e-12 Final line search alpha, max atom move = 0.5 6.08715e-13 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8157 | 6.8157 | 6.8157 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071971 | 0.071971 | 0.071971 | 0.0 | 1.02 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.02 Other | | 0.1357 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7739 -13.508523 -13.508523 0.42507086 -1.8606844 2.0104548 1.1254422 -13.508523 0 7800 -13.508524 -13.508524 -0.0053584843 -0.017918876 -0.00075937106 0.0026027944 -13.508524 0 7900 -13.508524 -13.508524 -0.0032179759 -0.0061569195 -0.0054984128 0.0020014046 -13.508524 0 8000 -13.508524 -13.508524 -0.0045704421 -0.0043171646 -0.0045769004 -0.0048172613 -13.508524 0 8100 -13.508524 -13.508524 0.0016772066 0.0016490119 0.0037712771 -0.00038866899 -13.508524 0 8200 -13.508524 -13.508524 0.00014138529 9.8109362e-05 -5.7563429e-05 0.00038360993 -13.508524 0 8300 -13.508524 -13.508524 3.5496113e-05 -0.00025422961 -4.2104237e-05 0.00040282218 -13.508524 0 8350 -13.508524 -13.508524 -9.0233124e-06 -6.222136e-05 1.7688872e-05 1.7462552e-05 -13.508524 0 Loop time of 6.34446 on 1 procs for 611 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 = -13.5085225691 -13.5085236386 -13.5085236386 Force two-norm initial, final = 0.0096215 2.30168e-07 Force max component initial, final = 0.00650947 2.01473e-07 Final line search alpha, max atom move = 1 2.01473e-07 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1705 | 6.1705 | 6.1705 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050768 | 0.050768 | 0.050768 | 0.0 | 0.80 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.02 Other | | 0.1219 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8350 -13.508175 -13.508175 0.52988442 -1.8278385 2.0158734 1.4016183 -13.508175 0 8400 -13.508176 -13.508176 0.0085691125 0.011430261 0.0067177853 0.007559291 -13.508176 0 8500 -13.508176 -13.508176 -0.00037860383 -0.0017819243 -0.0013230212 0.001969134 -13.508176 0 8510 -13.508176 -13.508176 0.0014928363 0.0023718771 0.0025451966 -0.00043856469 -13.508176 0 Loop time of 1.66631 on 1 procs for 160 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 = -13.508174651 -13.5081761484 -13.5081761484 Force two-norm initial, final = 0.00995968 1.21471e-05 Force max component initial, final = 0.00652709 8.24076e-06 Final line search alpha, max atom move = 1 8.24076e-06 Iterations, force evaluations = 160 319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5989 | 1.5989 | 1.5989 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092552 | 0.0092552 | 0.0092552 | 0.0 | 0.56 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.02 Other | | 0.05775 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8510 -13.507764 -13.507764 0.6282301 -1.7898371 2.018662 1.6558654 -13.507764 0 8600 -13.507766 -13.507766 -0.0016284348 -0.0057749145 -0.0083375068 0.0092271169 -13.507766 0 8700 -13.507766 -13.507766 8.9373972e-05 -0.00061122718 8.7334082e-05 0.00079201501 -13.507766 0 8800 -13.507766 -13.507766 2.2114531e-05 -2.7204251e-05 4.4961214e-05 4.8586631e-05 -13.507766 0 8875 -13.507766 -13.507766 -3.0658476e-08 -2.4708515e-08 6.4994382e-08 -1.322613e-07 -13.507766 0 Loop time of 3.2128 on 1 procs for 365 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5077637845 -13.5077657556 -13.5077657556 Force two-norm initial, final = 0.0103155 1.13954e-08 Force max component initial, final = 0.00653622 2.20392e-09 Final line search alpha, max atom move = 0.5 1.10196e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0696 | 3.0696 | 3.0696 | 0.0 | 95.54 Neigh | 0.0023389 | 0.0023389 | 0.0023389 | 0.0 | 0.07 Comm | 0.030319 | 0.030319 | 0.030319 | 0.0 | 0.94 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.013562 | 0.013562 | 0.013562 | 0.0 | 0.42 Other | | 0.09684 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 8875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8875 -13.507296 -13.507296 0.7856385 -1.5902118 2.0472032 1.8999241 -13.507296 0 8900 -13.507298 -13.507298 -0.0084615949 -0.22089328 0.3683019 -0.1727934 -13.507298 0 9000 -13.507298 -13.507298 -0.00069068415 -0.0017618963 -0.0064771615 0.0061670053 -13.507298 0 9100 -13.507298 -13.507298 -0.0046310703 -0.0015852037 -0.0041924248 -0.0081155825 -13.507298 0 9200 -13.507298 -13.507298 6.9093015e-06 7.5469785e-06 4.7922768e-06 8.3886493e-06 -13.507298 0 9235 -13.507298 -13.507298 6.250494e-09 -5.4653855e-07 -1.3273779e-06 1.892668e-06 -13.507298 0 Loop time of 3.40348 on 1 procs for 360 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.507295808 -13.507298289 -13.507298289 Force two-norm initial, final = 0.0104918 9.5453e-09 Force max component initial, final = 0.00662876 6.12835e-09 Final line search alpha, max atom move = 0.5 3.06418e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.309 | 3.309 | 3.309 | 0.0 | 97.22 Neigh | 0.0024321 | 0.0024321 | 0.0024321 | 0.0 | 0.07 Comm | 0.01949 | 0.01949 | 0.01949 | 0.0 | 0.57 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.02 Other | | 0.07178 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 9235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9235 -13.506777 -13.506777 1.006242 -1.3821032 2.0134608 2.3873683 -13.506777 0 9300 -13.50678 -13.50678 0.0015622307 -0.080570494 0.072164223 0.013092964 -13.50678 0 9400 -13.50678 -13.50678 0.0002940866 0.0032079028 -0.0022291366 -9.6506408e-05 -13.50678 0 9500 -13.50678 -13.50678 -0.0017646454 -0.0088218301 0.0014836834 0.0020442103 -13.50678 0 9600 -13.50678 -13.50678 -0.0010737939 0.00078227779 -0.0039146312 -8.9028324e-05 -13.50678 0 9700 -13.50678 -13.50678 -0.00020206391 -2.0433164e-05 -0.00030866317 -0.00027709539 -13.50678 0 9800 -13.50678 -13.50678 1.6701537e-08 -6.2512632e-08 2.8037169e-07 -1.6775445e-07 -13.50678 0 9900 -13.50678 -13.50678 1.0214106e-07 1.4302758e-07 3.129544e-08 1.3210016e-07 -13.50678 0 9942 -13.50678 -13.50678 2.2919336e-09 2.2967382e-09 2.2623186e-09 2.3167441e-09 -13.50678 0 Loop time of 7.20433 on 1 procs for 707 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5067770317 -13.5067802443 -13.5067802443 Force two-norm initial, final = 0.0111594 1.85393e-11 Force max component initial, final = 0.00773038 7.50166e-12 Final line search alpha, max atom move = 0.5 3.75083e-12 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9477 | 6.9477 | 6.9477 | 0.0 | 96.44 Neigh | 0.014813 | 0.014813 | 0.014813 | 0.0 | 0.21 Comm | 0.076243 | 0.076243 | 0.076243 | 0.0 | 1.06 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.02 Other | | 0.1641 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 9942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9942 -13.506214 -13.506214 0.86593227 -1.6750298 1.9864567 2.2863699 -13.506214 0 10000 -13.506218 -13.506218 -0.12543 0.041638165 -0.084761296 -0.33316688 -13.506218 0 10100 -13.506218 -13.506218 -0.0003197084 0.0073664033 -0.0068343168 -0.0014912117 -13.506218 0 10200 -13.506218 -13.506218 0.0076453736 0.0099324745 0.010900561 0.0021030851 -13.506218 0 10300 -13.506218 -13.506218 -0.0005331676 -0.0036013931 0.0049728118 -0.0029709215 -13.506218 0 10400 -13.506218 -13.506218 0.0017587521 0.0026563488 0.0013882535 0.0012316541 -13.506218 0 10500 -13.506218 -13.506218 -7.1055737e-08 -3.2705255e-06 -1.7121441e-06 4.7695024e-06 -13.506218 0 10600 -13.506218 -13.506218 -2.9307366e-07 -2.5588078e-07 -1.9623755e-07 -4.2710265e-07 -13.506218 0 10675 -13.506218 -13.506218 5.6881166e-11 2.3371329e-10 -1.5268684e-10 8.9617056e-11 -13.506218 0 Loop time of 7.11922 on 1 procs for 733 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5062143734 -13.5062178505 -13.5062178505 Force two-norm initial, final = 0.0113218 2.61814e-12 Force max component initial, final = 0.00740356 7.56845e-13 Final line search alpha, max atom move = 0.5 3.78423e-13 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9021 | 6.9021 | 6.9021 | 0.0 | 96.95 Neigh | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.02 Comm | 0.056123 | 0.056123 | 0.056123 | 0.0 | 0.79 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.02 Other | | 0.1579 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 10675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10675 -13.505611 -13.505611 1.0707454 -1.4949411 2.1673244 2.5398528 -13.505611 0 10700 -13.505614 -13.505614 -0.30154766 -0.32175458 -0.20089197 -0.38199642 -13.505614 0 10800 -13.505615 -13.505615 -0.0095799645 -0.069481586 -0.016011216 0.056752908 -13.505615 0 10900 -13.505615 -13.505615 0.029435757 0.015402429 0.015001155 0.057903687 -13.505615 0 11000 -13.505615 -13.505615 0.010050179 0.014169518 0.012784665 0.0031963541 -13.505615 0 11100 -13.505615 -13.505615 0.0073521039 0.011209342 0.012562388 -0.001715418 -13.505615 0 11200 -13.505615 -13.505615 0.0022242158 -0.0022082636 0.0030458942 0.0058350168 -13.505615 0 11300 -13.505615 -13.505615 -0.00086508237 -0.00069253177 -0.0015786416 -0.00032407377 -13.505615 0 11394 -13.505615 -13.505615 4.4614622e-05 -2.972482e-07 -1.7457465e-06 0.00013588686 -13.505615 0 Loop time of 6.99834 on 1 procs for 719 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5056108345 -13.5056149252 -13.5056149252 Force two-norm initial, final = 0.0119728 4.91115e-07 Force max component initial, final = 0.00822459 4.40029e-07 Final line search alpha, max atom move = 0.5 2.20014e-07 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7992 | 6.7992 | 6.7992 | 0.0 | 97.16 Neigh | 0.0020027 | 0.0020027 | 0.0020027 | 0.0 | 0.03 Comm | 0.067011 | 0.067011 | 0.067011 | 0.0 | 0.96 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.02 Other | | 0.1286 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 11394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11394 -13.504973 -13.504973 1.196575 -1.4345229 2.1355034 2.8887445 -13.504973 0 11400 -13.504976 -13.504976 0.87513995 0.61374751 1.2924884 0.71918392 -13.504976 0 11500 -13.504978 -13.504978 0.052175186 0.16361148 -0.059967217 0.052881296 -13.504978 0 11600 -13.504978 -13.504978 0.00042897735 0.0025353197 -0.0021055106 0.00085712302 -13.504978 0 11700 -13.504978 -13.504978 0.00062768294 -0.004392324 0.0034518592 0.0028235136 -13.504978 0 11762 -13.504978 -13.504978 -3.6136662e-06 -5.4781019e-06 -7.060039e-06 1.6971424e-06 -13.504978 0 Loop time of 3.51175 on 1 procs for 368 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5049730944 -13.5049778183 -13.5049778183 Force two-norm initial, final = 0.0126616 2.88704e-07 Force max component initial, final = 0.00935467 9.167e-08 Final line search alpha, max atom move = 0.5 4.5835e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3699 | 3.3699 | 3.3699 | 0.0 | 95.96 Neigh | 0.001981 | 0.001981 | 0.001981 | 0.0 | 0.06 Comm | 0.036404 | 0.036404 | 0.036404 | 0.0 | 1.04 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.02 Other | | 0.1028 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 11762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11762 -13.504307 -13.504307 1.0327804 -1.5430126 1.9162575 2.7250963 -13.504307 0 11800 -13.504311 -13.504311 0.028021622 0.3754563 -0.34088841 0.049496977 -13.504311 0 11900 -13.504312 -13.504312 0.00038088181 -0.01808719 0.052882849 -0.033653014 -13.504312 0 12000 -13.504312 -13.504312 -1.2940469e-05 -0.010416253 0.0076670864 0.0027103457 -13.504312 0 12100 -13.504312 -13.504312 -0.0027667165 -0.0089095708 0.010023258 -0.0094138362 -13.504312 0 12200 -13.504312 -13.504312 0.0010033209 -0.00081251375 0.0029891696 0.00083330674 -13.504312 0 12300 -13.504312 -13.504312 0.00027507556 0.00086888748 -3.3538351e-05 -1.0122458e-05 -13.504312 0 12400 -13.504312 -13.504312 -0.00039154019 -0.00069157067 -6.0681699e-05 -0.00042236819 -13.504312 0 12474 -13.504312 -13.504312 9.026614e-06 1.0246827e-05 5.4298141e-06 1.1403201e-05 -13.504312 0 Loop time of 7.19934 on 1 procs for 712 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5043067258 -13.5043116544 -13.5043116544 Force two-norm initial, final = 0.0120417 7.70868e-07 Force max component initial, final = 0.00882504 1.58408e-07 Final line search alpha, max atom move = 0.5 7.92039e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9491 | 6.9491 | 6.9491 | 0.0 | 96.52 Neigh | 0.019607 | 0.019607 | 0.019607 | 0.0 | 0.27 Comm | 0.067791 | 0.067791 | 0.067791 | 0.0 | 0.94 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.02 Other | | 0.1615 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 12474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12474 -13.503617 -13.503617 1.0720552 -1.4961185 1.8851988 2.8270853 -13.503617 0 12500 -13.503621 -13.503621 0.10721351 0.56316935 0.16971965 -0.41124847 -13.503621 0 12600 -13.503622 -13.503622 -0.16821007 -0.19723845 -0.21330532 -0.094086449 -13.503622 0 12700 -13.503622 -13.503622 -0.0020310923 -0.0053065919 0.0078653803 -0.0086520652 -13.503622 0 12800 -13.503622 -13.503622 0.0025553801 0.0037782268 0.00076979628 0.0031181173 -13.503622 0 12900 -13.503622 -13.503622 0.00068202166 0.00055447269 0.0011895715 0.00030202079 -13.503622 0 13000 -13.503622 -13.503622 -0.00022144423 0.00016471509 -0.00049584771 -0.00033320008 -13.503622 0 13100 -13.503622 -13.503622 -3.2827333e-05 -3.2216258e-05 -7.0825151e-05 4.5594088e-06 -13.503622 0 13200 -13.503622 -13.503622 -1.6699974e-06 -3.0488283e-06 -4.163237e-07 -1.5448402e-06 -13.503622 0 13213 -13.503622 -13.503622 -1.9948833e-08 -9.4395397e-08 1.7469647e-08 1.7079251e-08 -13.503622 0 Loop time of 8.17328 on 1 procs for 739 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5036169219 -13.5036220376 -13.5036220376 Force two-norm initial, final = 0.012186 4.17275e-10 Force max component initial, final = 0.00915568 3.05726e-10 Final line search alpha, max atom move = 0.5 1.52863e-10 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9142 | 7.9142 | 7.9142 | 0.0 | 96.83 Neigh | 0.0044272 | 0.0044272 | 0.0044272 | 0.0 | 0.05 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 1.30 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.02 Other | | 0.1465 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 13213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13213 -13.502906 -13.502906 1.1061783 -1.4506354 1.8529071 2.9162631 -13.502906 0 13300 -13.502911 -13.502911 0.035883938 0.011707907 0.069207201 0.026736706 -13.502911 0 13400 -13.502911 -13.502911 -0.00025481951 0.0007003949 -0.0085097045 0.0070448511 -13.502911 0 13500 -13.502911 -13.502911 -8.9247394e-05 3.5214663e-05 0.0040939655 -0.0043969223 -13.502911 0 13600 -13.502911 -13.502911 -0.0052496904 -0.0015454945 -0.010344705 -0.0038588717 -13.502911 0 13700 -13.502911 -13.502911 -4.3805427e-05 -3.9586419e-05 -5.1295724e-05 -4.0534137e-05 -13.502911 0 13800 -13.502911 -13.502911 -3.5459025e-06 -3.784281e-06 -3.1369863e-07 -6.5397279e-06 -13.502911 0 13900 -13.502911 -13.502911 -9.9913233e-07 1.0822014e-06 -1.7139496e-06 -2.3656488e-06 -13.502911 0 14000 -13.502911 -13.502911 3.1065482e-08 6.8752277e-08 8.2338164e-08 -5.7893995e-08 -13.502911 0 14017 -13.502911 -13.502911 1.4517743e-08 3.0766039e-08 2.123503e-08 -8.4478391e-09 -13.502911 0 Loop time of 7.53967 on 1 procs for 804 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5029059693 -13.5029113792 -13.5029113792 Force two-norm initial, final = 0.0123065 2.02563e-10 Force max component initial, final = 0.00944479 9.96476e-11 Final line search alpha, max atom move = 1 9.96476e-11 Iterations, force evaluations = 804 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2834 | 7.2834 | 7.2834 | 0.0 | 96.60 Neigh | 0.0043821 | 0.0043821 | 0.0043821 | 0.0 | 0.06 Comm | 0.05559 | 0.05559 | 0.05559 | 0.0 | 0.74 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.02 Other | | 0.1947 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 14017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14017 -13.502178 -13.502178 1.133529 -1.4048983 1.817762 2.9877232 -13.502178 0 14100 -13.502184 -13.502184 0.10664088 0.10683057 0.17930796 0.033784111 -13.502184 0 14200 -13.502184 -13.502184 0.016942009 0.033109198 0.022329101 -0.0046122733 -13.502184 0 14300 -13.502184 -13.502184 0.002505941 -0.0009392135 -0.0013914263 0.0098484628 -13.502184 0 14400 -13.502184 -13.502184 0.001100652 0.0005995905 0.0013470958 0.0013552697 -13.502184 0 14500 -13.502184 -13.502184 -0.00019814452 -0.0010914331 2.5152467e-05 0.00047184706 -13.502184 0 14600 -13.502184 -13.502184 -0.00025716414 5.654791e-05 -0.00022942924 -0.0005986111 -13.502184 0 14700 -13.502184 -13.502184 2.9114004e-05 6.6718397e-05 2.971125e-05 -9.0876349e-06 -13.502184 0 14723 -13.502184 -13.502184 2.1405585e-09 -4.8689437e-07 5.8185515e-07 -8.8539106e-08 -13.502184 0 Loop time of 7.04044 on 1 procs for 706 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5021784558 -13.5021841397 -13.5021841397 Force two-norm initial, final = 0.0123838 2.21045e-08 Force max component initial, final = 0.00967655 5.33412e-09 Final line search alpha, max atom move = 0.5 2.66706e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8241 | 6.8241 | 6.8241 | 0.0 | 96.93 Neigh | 0.033299 | 0.033299 | 0.033299 | 0.0 | 0.47 Comm | 0.037487 | 0.037487 | 0.037487 | 0.0 | 0.53 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.02 Other | | 0.1442 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 14723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14723 -13.50144 -13.50144 1.1537165 -1.3585359 1.7783819 3.0413034 -13.50144 0 14800 -13.501445 -13.501445 -0.0024204576 -0.0061987468 0.0078822568 -0.0089448828 -13.501445 0 14900 -13.501445 -13.501445 -0.0023566564 0.0055252446 0.0038235387 -0.016418752 -13.501445 0 15000 -13.501445 -13.501445 -0.0016822494 -0.0027137539 -0.0010600288 -0.0012729654 -13.501445 0 15100 -13.501445 -13.501445 0.0034209482 0.0037956805 0.0049407781 0.001526386 -13.501445 0 15200 -13.501445 -13.501445 2.0352792e-05 1.6116762e-05 2.5467853e-05 1.9473761e-05 -13.501445 0 15300 -13.501445 -13.501445 4.2952878e-07 5.2740615e-07 5.0946506e-07 2.5171513e-07 -13.501445 0 15400 -13.501445 -13.501445 2.0607471e-08 1.3398755e-08 2.7270135e-08 2.1153524e-08 -13.501445 0 15415 -13.501445 -13.501445 -1.8679433e-08 -1.2776822e-08 -2.2271489e-08 -2.0989988e-08 -13.501445 0 Loop time of 6.5266 on 1 procs for 692 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.501439517 -13.5014453376 -13.5014453376 Force two-norm initial, final = 0.0124127 1.08689e-10 Force max component initial, final = 0.00985046 7.21359e-11 Final line search alpha, max atom move = 1 7.21359e-11 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3436 | 6.3436 | 6.3436 | 0.0 | 97.20 Neigh | 0.0050681 | 0.0050681 | 0.0050681 | 0.0 | 0.08 Comm | 0.036714 | 0.036714 | 0.036714 | 0.0 | 0.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.02 Other | | 0.1399 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 15415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15415 -13.500692 -13.500692 1.1685486 -1.3127497 1.7383393 3.0800562 -13.500692 0 15500 -13.500698 -13.500698 0.03585603 0.036518542 0.034955622 0.036093925 -13.500698 0 15600 -13.500698 -13.500698 -0.0040547185 -0.0024770471 -0.0046152356 -0.0050718727 -13.500698 0 15700 -13.500698 -13.500698 -0.0046034169 -0.0032198689 -0.0053800099 -0.0052103718 -13.500698 0 15800 -13.500698 -13.500698 0.0022898856 -0.0042390561 0.0094885636 0.0016201494 -13.500698 0 15900 -13.500698 -13.500698 0.0013949251 0.0014935235 0.00040523853 0.0022860133 -13.500698 0 16000 -13.500698 -13.500698 0.0021805183 0.0066971483 0.00067112377 -0.00082671732 -13.500698 0 16100 -13.500698 -13.500698 0.0010098486 -0.0029736718 0.0037557139 0.0022475035 -13.500698 0 16200 -13.500698 -13.500698 -0.001634507 -0.0013281585 -0.00098130828 -0.0025940541 -13.500698 0 16300 -13.500698 -13.500698 0.0001060678 4.374957e-05 -3.0487943e-05 0.00030494178 -13.500698 0 16400 -13.500698 -13.500698 -2.33352e-05 3.7974984e-05 -1.5158913e-05 -9.2821669e-05 -13.500698 0 16500 -13.500698 -13.500698 -2.2974046e-07 -6.4915446e-07 -1.474394e-07 1.0737248e-07 -13.500698 0 16600 -13.500698 -13.500698 -1.4359079e-07 -4.0660265e-07 -5.2114293e-08 2.7944579e-08 -13.500698 0 16700 -13.500698 -13.500698 -3.7017007e-09 -3.2562207e-08 2.3576547e-08 -2.1194426e-09 -13.500698 0 16723 -13.500698 -13.500698 -1.5549761e-09 -3.0441406e-09 -4.7330244e-12 -1.6160546e-09 -13.500698 0 Loop time of 13.0171 on 1 procs for 1308 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 = -13.5006920782 -13.5006980203 -13.5006980203 Force two-norm initial, final = 0.0124064 1.19293e-11 Force max component initial, final = 0.00997632 9.86064e-12 Final line search alpha, max atom move = 1 9.86064e-12 Iterations, force evaluations = 1308 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.578 | 12.578 | 12.578 | 0.0 | 96.63 Neigh | 0.0056648 | 0.0056648 | 0.0056648 | 0.0 | 0.04 Comm | 0.1328 | 0.1328 | 0.1328 | 0.0 | 1.02 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0022843 | 0.0022843 | 0.0022843 | 0.0 | 0.02 Other | | 0.2976 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48337 ave 48337 max 48337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48337 Ave neighs/atom = 416.698 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 : 16723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16723 -13.499941 -13.499941 1.388281 -1.2223045 1.9945306 3.392617 -13.499941 0 16800 -13.499947 -13.499947 0.06267803 -0.12176255 0.2602813 0.04951534 -13.499947 0 16900 -13.499947 -13.499947 0.013039709 -0.025568715 0.02221163 0.042476212 -13.499947 0 17000 -13.499947 -13.499947 0.021408623 0.027741544 0.002550223 0.033934101 -13.499947 0 17100 -13.499947 -13.499947 0.023795532 0.023904478 0.038328437 0.0091536801 -13.499947 0 17200 -13.499947 -13.499947 0.00012273798 -0.0023090697 -0.00029225785 0.0029695415 -13.499947 0 17300 -13.499947 -13.499947 -0.0001319371 -1.2228172e-05 -0.00023181357 -0.00015176955 -13.499947 0 17400 -13.499947 -13.499947 4.7631173e-05 3.5583577e-05 5.8788766e-05 4.8521177e-05 -13.499947 0 17500 -13.499947 -13.499947 -6.8290556e-06 -1.0468714e-05 -5.6024546e-06 -4.4159981e-06 -13.499947 0 17509 -13.499947 -13.499947 -3.1174425e-07 -4.2889672e-07 1.6289872e-07 -6.6923475e-07 -13.499947 0 Loop time of 9.33757 on 1 procs for 786 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4999405008 -13.4999469203 -13.4999469203 Force two-norm initial, final = 0.0135257 6.33137e-09 Force max component initial, final = 0.0109891 2.16772e-09 Final line search alpha, max atom move = 0.5 1.08386e-09 Iterations, force evaluations = 786 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9957 | 8.9957 | 8.9957 | 0.0 | 96.34 Neigh | 0.006 | 0.006 | 0.006 | 0.0 | 0.06 Comm | 0.080879 | 0.080879 | 0.080879 | 0.0 | 0.87 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.02 Other | | 0.2533 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48337 ave 48337 max 48337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48337 Ave neighs/atom = 416.698 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 : 17509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17509 -13.499189 -13.499189 1.180277 -1.2206823 1.6503587 3.1111548 -13.499189 0 17600 -13.499194 -13.499194 0.011344286 0.089549923 -0.0051637958 -0.050353269 -13.499194 0 17700 -13.499194 -13.499194 -0.042497337 -0.037232486 -0.087168088 -0.003091437 -13.499194 0 17800 -13.499195 -13.499195 -0.047328597 -0.076016754 -0.033976831 -0.031992205 -13.499195 0 17900 -13.499195 -13.499195 0.013839955 0.037135321 -0.038898481 0.043283025 -13.499195 0 18000 -13.499195 -13.499195 0.0065018094 0.0083341587 -0.00419408 0.01536535 -13.499195 0 18100 -13.499195 -13.499195 0.0011110466 0.0012170614 -0.0012007684 0.0033168468 -13.499195 0 18200 -13.499195 -13.499195 0.00016870671 0.00025150441 -0.00049089894 0.00074551464 -13.499195 0 18300 -13.499195 -13.499195 2.8910675e-05 0.0002036121 -4.9615183e-05 -6.7264891e-05 -13.499195 0 18400 -13.499195 -13.499195 -6.8902269e-05 -0.00011317793 -2.9048858e-05 -6.4480022e-05 -13.499195 0 18500 -13.499195 -13.499195 2.5622196e-05 -2.9519157e-05 3.2823725e-05 7.356202e-05 -13.499195 0 18571 -13.499195 -13.499195 -1.0523667e-08 -6.1305047e-07 1.8389654e-06 -1.257486e-06 -13.499195 0 Loop time of 12.6079 on 1 procs for 1062 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4991885971 -13.4991946161 -13.4991946161 Force two-norm initial, final = 0.0122662 1.11167e-08 Force max component initial, final = 0.0100778 5.95699e-09 Final line search alpha, max atom move = 0.5 2.9785e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.196 | 12.196 | 12.196 | 0.0 | 96.74 Neigh | 0.010296 | 0.010296 | 0.010296 | 0.0 | 0.08 Comm | 0.077188 | 0.077188 | 0.077188 | 0.0 | 0.61 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0019352 | 0.0019352 | 0.0019352 | 0.0 | 0.02 Other | | 0.3219 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48337 ave 48337 max 48337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48337 Ave neighs/atom = 416.698 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 : 18571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18571 -13.498438 -13.498438 1.1790023 -1.1755781 1.6047725 3.1078126 -13.498438 0 18600 -13.498443 -13.498443 0.27232979 0.23628462 0.47963178 0.10107297 -13.498443 0 18700 -13.498444 -13.498444 0.017574654 -0.062729318 0.062054725 0.053398554 -13.498444 0 18800 -13.498444 -13.498444 0.011747074 0.017021307 -0.012108342 0.030328257 -13.498444 0 18900 -13.498444 -13.498444 -0.0027510667 -0.024485624 0.017772568 -0.0015401439 -13.498444 0 19000 -13.498444 -13.498444 -0.00092746023 0.00062300819 0.0033116663 -0.0067170551 -13.498444 0 19100 -13.498444 -13.498444 -0.00060759211 0.0012951757 8.4015443e-05 -0.0032019674 -13.498444 0 19200 -13.498444 -13.498444 -0.00038012843 0.00074132322 -0.00015337522 -0.0017283333 -13.498444 0 19300 -13.498444 -13.498444 -0.00018026409 -9.9684067e-05 -0.00024970955 -0.00019139867 -13.498444 0 19400 -13.498444 -13.498444 -1.0717957e-05 -1.2961125e-05 1.5067529e-05 -3.4260276e-05 -13.498444 0 19500 -13.498444 -13.498444 7.184527e-08 1.2806677e-06 -3.0416209e-07 -7.6096979e-07 -13.498444 0 19600 -13.498444 -13.498444 1.1033731e-07 7.2613591e-08 2.253361e-07 3.3062234e-08 -13.498444 0 19640 -13.498444 -13.498444 -9.3781373e-10 1.8928374e-08 6.8981644e-09 -2.8639979e-08 -13.498444 0 Loop time of 10.3028 on 1 procs for 1069 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4984381059 -13.4984440911 -13.4984440911 Force two-norm initial, final = 0.0121466 2.43659e-10 Force max component initial, final = 0.0100674 9.27748e-11 Final line search alpha, max atom move = 0.5 4.63874e-11 Iterations, force evaluations = 1069 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9522 | 9.9522 | 9.9522 | 0.0 | 96.60 Neigh | 0.0058315 | 0.0058315 | 0.0058315 | 0.0 | 0.06 Comm | 0.099108 | 0.099108 | 0.099108 | 0.0 | 0.96 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0018797 | 0.0018797 | 0.0018797 | 0.0 | 0.02 Other | | 0.2435 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48337 ave 48337 max 48337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48337 Ave neighs/atom = 416.698 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 : 19640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19640 -13.497692 -13.497692 1.1730554 -1.1308267 1.5577454 3.0922476 -13.497692 0 19700 -13.497698 -13.497698 0.055918975 0.019111952 0.048032017 0.10061296 -13.497698 0 19800 -13.497698 -13.497698 -0.018581904 -0.065760331 0.011717803 -0.0017031838 -13.497698 0 19900 -13.497698 -13.497698 -0.0059220637 -0.0094718329 -0.0020320996 -0.0062622587 -13.497698 0 20000 -13.497698 -13.497698 0.0010933352 0.0013572748 0.001149088 0.0007736428 -13.497698 0 20015 -13.497698 -13.497698 -0.0009922712 -0.00083340015 8.9127181e-05 -0.0022325406 -13.497698 0 Loop time of 3.81251 on 1 procs for 375 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 = -13.4976923918 -13.4976982979 -13.4976982979 Force two-norm initial, final = 0.0119932 8.33321e-06 Force max component initial, final = 0.0100173 7.23224e-06 Final line search alpha, max atom move = 1 7.23224e-06 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7117 | 3.7117 | 3.7117 | 0.0 | 97.36 Neigh | 0.018966 | 0.018966 | 0.018966 | 0.0 | 0.50 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.56 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.02 Other | | 0.05949 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48337 ave 48337 max 48337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48337 Ave neighs/atom = 416.698 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 : 20015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20015 -13.496954 -13.496954 1.1617902 -1.0873224 1.5095754 3.0631176 -13.496954 0 20100 -13.49696 -13.49696 0.070296799 0.062019863 0.054503035 0.094367501 -13.49696 0 20200 -13.49696 -13.49696 0.0058348399 0.00093999634 0.013966488 0.0025980352 -13.49696 0 20300 -13.49696 -13.49696 0.0018960044 -0.00058159421 -0.0059082635 0.012177871 -13.49696 0 20400 -13.49696 -13.49696 -0.0013316277 -0.0014234328 -0.0012599288 -0.0013115217 -13.49696 0 20409 -13.49696 -13.49696 0.0006614881 0.0012697623 0.0011143932 -0.00039969125 -13.49696 0 Loop time of 3.30261 on 1 procs for 394 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4969541681 -13.4969599641 -13.4969599641 Force two-norm initial, final = 0.0118031 6.56857e-06 Force max component initial, final = 0.0099233 4.11377e-06 Final line search alpha, max atom move = 1 4.11377e-06 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.218 | 3.218 | 3.218 | 0.0 | 97.44 Neigh | 0.0039339 | 0.0039339 | 0.0039339 | 0.0 | 0.12 Comm | 0.021535 | 0.021535 | 0.021535 | 0.0 | 0.65 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.02 Other | | 0.05832 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48337 ave 48337 max 48337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48337 Ave neighs/atom = 416.698 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 : 20409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20409 -13.496226 -13.496226 1.1491339 -1.0412975 1.4612308 3.0274685 -13.496226 0 20500 -13.496231 -13.496231 0.12864069 0.36660064 0.02237859 -0.003057167 -13.496231 0 20600 -13.496232 -13.496232 -0.0032115992 -0.0089441253 -0.0054496393 0.0047589671 -13.496232 0 20700 -13.496232 -13.496232 -0.0077072663 -0.0018036064 -0.012146228 -0.0091719648 -13.496232 0 20800 -13.496232 -13.496232 0.0005570298 0.0012790595 0.00056977124 -0.00017774134 -13.496232 0 20900 -13.496232 -13.496232 0.00037571857 -0.0015001755 0.0016985811 0.00092875011 -13.496232 0 21000 -13.496232 -13.496232 1.2715434e-05 8.0084083e-05 -7.6081712e-05 3.4143931e-05 -13.496232 0 21100 -13.496232 -13.496232 4.9613437e-07 5.7232208e-06 5.0727092e-06 -9.3075269e-06 -13.496232 0 21125 -13.496232 -13.496232 4.0734279e-07 6.2715089e-07 1.1538759e-06 -5.5899846e-07 -13.496232 0 Loop time of 8.76416 on 1 procs for 716 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4962259643 -13.4962316015 -13.4962316015 Force two-norm initial, final = 0.0115925 1.40278e-08 Force max component initial, final = 0.00980817 3.73832e-09 Final line search alpha, max atom move = 0.5 1.86916e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5029 | 8.5029 | 8.5029 | 0.0 | 97.02 Neigh | 0.0033431 | 0.0033431 | 0.0033431 | 0.0 | 0.04 Comm | 0.07785 | 0.07785 | 0.07785 | 0.0 | 0.89 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.02 Other | | 0.1785 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48337 ave 48337 max 48337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48337 Ave neighs/atom = 416.698 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 : 21125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21125 -13.49551 -13.49551 1.1304457 -0.99910113 1.4098121 2.9806259 -13.49551 0 21200 -13.495515 -13.495515 -0.013338269 -0.053651995 0.018571823 -0.0049346345 -13.495515 0 21300 -13.495515 -13.495515 0.035971083 0.089089533 0.035259176 -0.01643546 -13.495515 0 21400 -13.495516 -13.495516 -0.0046557917 0.00541549 -0.012136796 -0.0072460689 -13.495516 0 21500 -13.495516 -13.495516 -0.00041252266 -0.00062018367 -0.00028148209 -0.00033590221 -13.495516 0 21600 -13.495516 -13.495516 0.0017619392 0.0032502527 0.0024688584 -0.00043329348 -13.495516 0 21700 -13.495516 -13.495516 0.00028925848 0.0001309423 2.1912054e-05 0.00071492107 -13.495516 0 21800 -13.495516 -13.495516 -1.7629062e-05 -2.5561812e-05 -3.117912e-05 3.8537477e-06 -13.495516 0 21834 -13.495516 -13.495516 3.0271303e-08 -2.1333779e-06 -1.7299954e-06 3.9541872e-06 -13.495516 0 Loop time of 6.56083 on 1 procs for 709 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4955100732 -13.4955155164 -13.4955155164 Force two-norm initial, final = 0.011351 3.30357e-08 Force max component initial, final = 0.00965675 1.28108e-08 Final line search alpha, max atom move = 0.5 6.40542e-09 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3128 | 6.3128 | 6.3128 | 0.0 | 96.22 Neigh | 0.0040357 | 0.0040357 | 0.0040357 | 0.0 | 0.06 Comm | 0.037607 | 0.037607 | 0.037607 | 0.0 | 0.57 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.02 Other | | 0.205 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21834 -13.494809 -13.494809 1.1090037 -0.95612447 1.3587252 2.9244103 -13.494809 0 21900 -13.494814 -13.494814 -0.001209717 -0.12593579 -0.025950044 0.14825668 -13.494814 0 22000 -13.494814 -13.494814 0.0040132171 -0.059485383 0.047025379 0.024499655 -13.494814 0 22100 -13.494814 -13.494814 0.016353667 0.018218 0.045402906 -0.014559905 -13.494814 0 22200 -13.494814 -13.494814 -0.0040845449 -0.0036887225 -0.0070940185 -0.0014708936 -13.494814 0 22300 -13.494814 -13.494814 -0.0013626898 0.00063556585 -0.004026571 -0.00069706441 -13.494814 0 22400 -13.494814 -13.494814 -0.00014885576 0.0014636702 -0.0018528908 -5.7346702e-05 -13.494814 0 22500 -13.494814 -13.494814 1.4034e-05 5.8111573e-05 -2.2479061e-05 6.4694891e-06 -13.494814 0 22546 -13.494814 -13.494814 8.6460166e-08 1.096854e-07 8.2231895e-08 6.7463198e-08 -13.494814 0 Loop time of 6.62975 on 1 procs for 712 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4948085952 -13.494813823 -13.494813823 Force two-norm initial, final = 0.0110831 2.8335e-08 Force max component initial, final = 0.00947496 5.58011e-09 Final line search alpha, max atom move = 0.5 2.79006e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.366 | 6.366 | 6.366 | 0.0 | 96.02 Neigh | 0.016754 | 0.016754 | 0.016754 | 0.0 | 0.25 Comm | 0.038934 | 0.038934 | 0.038934 | 0.0 | 0.59 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.02 Other | | 0.2065 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22546 -13.494123 -13.494123 1.0844146 -0.91363085 1.3069782 2.8598965 -13.494123 0 22600 -13.494128 -13.494128 0.021438441 0.018368542 0.010018132 0.035928649 -13.494128 0 22700 -13.494128 -13.494128 0.00092710744 0.0023394785 0.00047336403 -3.1520265e-05 -13.494128 0 22800 -13.494128 -13.494128 -0.00034812039 -0.00049026533 -8.0645765e-05 -0.00047345009 -13.494128 0 22900 -13.494128 -13.494128 1.169511e-08 4.7339323e-07 -3.5838994e-07 -7.9917962e-08 -13.494128 0 22901 -13.494128 -13.494128 1.169511e-08 4.7339323e-07 -3.5838994e-07 -7.9917962e-08 -13.494128 0 Loop time of 3.50457 on 1 procs for 355 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.494123464 -13.4941284533 -13.4941284533 Force two-norm initial, final = 0.0107915 2.86841e-08 Force max component initial, final = 0.00926625 7.34278e-09 Final line search alpha, max atom move = 0.5 3.67139e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3871 | 3.3871 | 3.3871 | 0.0 | 96.65 Neigh | 0.0048082 | 0.0048082 | 0.0048082 | 0.0 | 0.14 Comm | 0.020124 | 0.020124 | 0.020124 | 0.0 | 0.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.02 Other | | 0.09173 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22901 -13.493456 -13.493456 1.0569362 -0.87163086 1.2546757 2.7877637 -13.493456 0 23000 -13.493461 -13.493461 -0.0016748599 0.0017566125 0.0021187837 -0.0088999759 -13.493461 0 23100 -13.493461 -13.493461 -3.458119e-06 0.00018225586 -3.2670514e-05 -0.0001599597 -13.493461 0 23200 -13.493461 -13.493461 1.3791079e-06 1.760804e-07 9.3758999e-06 -5.4146568e-06 -13.493461 0 23256 -13.493461 -13.493461 -1.2146101e-09 -1.8393515e-08 8.5699044e-09 6.1797801e-09 -13.493461 0 Loop time of 3.02939 on 1 procs for 355 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4934564381 -13.4934611694 -13.4934611694 Force two-norm initial, final = 0.0104782 2.60561e-09 Force max component initial, final = 0.00903284 7.07704e-10 Final line search alpha, max atom move = 0.5 3.53852e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9417 | 2.9417 | 2.9417 | 0.0 | 97.11 Neigh | 0.0048201 | 0.0048201 | 0.0048201 | 0.0 | 0.16 Comm | 0.019332 | 0.019332 | 0.019332 | 0.0 | 0.64 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.02 Other | | 0.06281 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23256 -13.492809 -13.492809 1.026813 -0.83012394 1.201923 2.7086401 -13.492809 0 23300 -13.492813 -13.492813 -0.015912309 0.1031829 0.11131443 -0.26223425 -13.492813 0 23400 -13.492814 -13.492814 0.089451725 0.15155009 0.12653977 -0.0097346846 -13.492814 0 23500 -13.492814 -13.492814 0.0085025556 0.0070347528 0.0058583112 0.012614603 -13.492814 0 23600 -13.492814 -13.492814 0.00019264199 -0.0016983393 -0.00054869999 0.0028249653 -13.492814 0 23700 -13.492814 -13.492814 -0.00062251373 -0.0007681855 -0.0012572553 0.00015789963 -13.492814 0 23800 -13.492814 -13.492814 1.9741199e-05 0.0001647716 -9.4409249e-05 -1.1138753e-05 -13.492814 0 23900 -13.492814 -13.492814 5.9931725e-08 1.7656776e-05 2.037278e-05 -3.7849761e-05 -13.492814 0 23962 -13.492814 -13.492814 -4.6824409e-08 7.5986318e-07 -9.9861015e-07 9.827374e-08 -13.492814 0 Loop time of 8.25053 on 1 procs for 706 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4928091163 -13.492813575 -13.492813575 Force two-norm initial, final = 0.0101448 2.65689e-08 Force max component initial, final = 0.00877676 4.53061e-09 Final line search alpha, max atom move = 0.5 2.26531e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9616 | 7.9616 | 7.9616 | 0.0 | 96.50 Neigh | 0.020777 | 0.020777 | 0.020777 | 0.0 | 0.25 Comm | 0.097485 | 0.097485 | 0.097485 | 0.0 | 1.18 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.01 Other | | 0.1692 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23962 -13.492183 -13.492183 0.99427178 -0.78910206 1.1488054 2.6231119 -13.492183 0 24000 -13.492187 -13.492187 0.03597855 0.16683762 0.015136754 -0.074038729 -13.492187 0 24100 -13.492187 -13.492187 0.0072711948 -0.0082290535 0.01862019 0.011422448 -13.492187 0 24200 -13.492187 -13.492187 0.008812101 0.017040011 -0.0096639507 0.019060242 -13.492187 0 24300 -13.492187 -13.492187 -0.00027949966 -0.0016590919 0.0025089771 -0.0016883841 -13.492187 0 24337 -13.492187 -13.492187 -9.610521e-05 -0.00018261217 -3.35203e-05 -7.2183162e-05 -13.492187 0 Loop time of 4.65358 on 1 procs for 375 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4921829517 -13.4921871264 -13.4921871264 Force two-norm initial, final = 0.00979305 6.61868e-07 Force max component initial, final = 0.0084999 5.91761e-07 Final line search alpha, max atom move = 1 5.91761e-07 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4854 | 4.4854 | 4.4854 | 0.0 | 96.39 Neigh | 0.00404 | 0.00404 | 0.00404 | 0.0 | 0.09 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 0.46 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.021344 | 0.021344 | 0.021344 | 0.0 | 0.46 Other | | 0.1213 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24337 -13.491579 -13.491579 0.95943019 -0.74874325 1.0953731 2.5316608 -13.491579 0 24400 -13.491583 -13.491583 -0.026390744 -0.039243324 -0.05460262 0.014673711 -13.491583 0 24500 -13.491583 -13.491583 -0.0018972355 0.0012860169 -0.0032214851 -0.0037562384 -13.491583 0 24600 -13.491583 -13.491583 -0.0031119426 -0.0021718728 0.0061701233 -0.013334078 -13.491583 0 24700 -13.491583 -13.491583 -0.00087035143 0.0001671388 -0.0016632068 -0.0011149863 -13.491583 0 24800 -13.491583 -13.491583 3.7825269e-06 8.9631807e-05 -7.3244468e-05 -5.0397585e-06 -13.491583 0 24900 -13.491583 -13.491583 5.7309118e-07 9.9398101e-07 2.5129933e-07 4.7399321e-07 -13.491583 0 24952 -13.491583 -13.491583 -7.2705893e-09 -1.4704169e-08 2.2653234e-09 -9.3729226e-09 -13.491583 0 Loop time of 6.9385 on 1 procs for 615 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4915792595 -13.4915831432 -13.4915831432 Force two-norm initial, final = 0.00942444 7.37928e-11 Force max component initial, final = 0.00820382 4.76508e-11 Final line search alpha, max atom move = 0.5 2.38254e-11 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7294 | 6.7294 | 6.7294 | 0.0 | 96.99 Neigh | 0.0045309 | 0.0045309 | 0.0045309 | 0.0 | 0.07 Comm | 0.069539 | 0.069539 | 0.069539 | 0.0 | 1.00 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.02 Other | | 0.1335 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24952 -13.490999 -13.490999 0.92277196 -0.7084838 1.0417889 2.4350108 -13.490999 0 25000 -13.491003 -13.491003 0.03563729 -0.057591463 0.11107317 0.053430162 -13.491003 0 25100 -13.491003 -13.491003 0.020979666 0.033643484 0.005631381 0.023664132 -13.491003 0 25200 -13.491003 -13.491003 -0.02326296 -0.056992988 0.013361955 -0.026157848 -13.491003 0 25300 -13.491003 -13.491003 0.00036665322 0.0045194246 -0.0031436086 -0.00027585641 -13.491003 0 25400 -13.491003 -13.491003 -0.00012079368 -0.00010683352 -0.000146451 -0.00010909654 -13.491003 0 25500 -13.491003 -13.491003 -1.0113489e-05 -1.3898956e-05 -4.9025968e-06 -1.1538914e-05 -13.491003 0 25600 -13.491003 -13.491003 -2.7334448e-07 9.8926e-07 -9.0090514e-07 -9.0838831e-07 -13.491003 0 25662 -13.491003 -13.491003 -1.2339563e-11 2.1998794e-08 -1.6371776e-08 -5.664036e-09 -13.491003 0 Loop time of 7.83245 on 1 procs for 710 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4909992318 -13.4910028192 -13.4910028192 Force two-norm initial, final = 0.00904068 1.11777e-10 Force max component initial, final = 0.00789087 7.1292e-11 Final line search alpha, max atom move = 0.5 3.5646e-11 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5486 | 7.5486 | 7.5486 | 0.0 | 96.38 Neigh | 0.016228 | 0.016228 | 0.016228 | 0.0 | 0.21 Comm | 0.085219 | 0.085219 | 0.085219 | 0.0 | 1.09 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.02 Other | | 0.1808 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25662 -13.490444 -13.490444 0.88419474 -0.66885993 0.98801538 2.3334288 -13.490444 0 25700 -13.490447 -13.490447 0.17992185 -0.01964004 0.17359849 0.38580711 -13.490447 0 25800 -13.490447 -13.490447 0.040185867 -9.9986616e-05 0.1081532 0.012504387 -13.490447 0 25900 -13.490447 -13.490447 0.025190253 0.045750992 0.047382762 -0.017562996 -13.490447 0 26000 -13.490447 -13.490447 0.0092540831 0.022827495 0.0020278885 0.0029068661 -13.490447 0 26100 -13.490447 -13.490447 -0.0031569355 -0.0017767129 -0.0012569193 -0.0064371743 -13.490447 0 26200 -13.490447 -13.490447 0.00082884953 0.00043309535 0.00085473052 0.0011987227 -13.490447 0 26300 -13.490447 -13.490447 -0.00051016649 -0.00051404974 -0.00047232728 -0.00054412244 -13.490447 0 26373 -13.490447 -13.490447 1.4008629e-07 6.9343857e-06 1.6274379e-06 -8.1415648e-06 -13.490447 0 Loop time of 6.37285 on 1 procs for 711 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4904439414 -13.4904472318 -13.4904472318 Force two-norm initial, final = 0.00864287 7.01244e-08 Force max component initial, final = 0.0075619 2.63841e-08 Final line search alpha, max atom move = 0.5 1.3192e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2052 | 6.2052 | 6.2052 | 0.0 | 97.37 Neigh | 0.0034163 | 0.0034163 | 0.0034163 | 0.0 | 0.05 Comm | 0.039892 | 0.039892 | 0.039892 | 0.0 | 0.63 Output | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.01 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.02 Other | | 0.1223 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26373 -13.489914 -13.489914 0.84396511 -0.62966591 0.93413871 2.2274225 -13.489914 0 26400 -13.489917 -13.489917 -0.095406165 -0.18620461 0.00011467761 -0.10012856 -13.489917 0 26500 -13.489917 -13.489917 -0.026117743 -0.034631409 -0.053107161 0.0093853393 -13.489917 0 26600 -13.489917 -13.489917 -0.025446194 0.019923605 -0.028132688 -0.068129498 -13.489917 0 26700 -13.489917 -13.489917 -0.01707398 -0.023384653 -0.033635679 0.005798391 -13.489917 0 26800 -13.489917 -13.489917 -0.0010292943 -0.007655305 -0.0001218384 0.0046892606 -13.489917 0 26900 -13.489917 -13.489917 -0.00024108564 -0.00070080152 -0.0022827976 0.0022603422 -13.489917 0 27000 -13.489917 -13.489917 -0.00010686708 -0.00060483651 -0.0007120117 0.00099624697 -13.489917 0 27037 -13.489917 -13.489917 0.00038985597 0.00054869225 0.00066900158 -4.812593e-05 -13.489917 0 Loop time of 5.60617 on 1 procs for 664 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 = -13.4899143558 -13.4899173511 -13.4899173511 Force two-norm initial, final = 0.00823237 2.81626e-06 Force max component initial, final = 0.00721857 2.16813e-06 Final line search alpha, max atom move = 1 2.16813e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4303 | 5.4303 | 5.4303 | 0.0 | 96.86 Neigh | 0.019213 | 0.019213 | 0.019213 | 0.0 | 0.34 Comm | 0.037144 | 0.037144 | 0.037144 | 0.0 | 0.66 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.02 Other | | 0.118 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27037 -13.489411 -13.489411 0.80263023 -0.59035571 0.88086605 2.1173804 -13.489411 0 27100 -13.489414 -13.489414 -0.016083257 -0.040254938 -0.0090239972 0.0010291661 -13.489414 0 27200 -13.489414 -13.489414 -0.0067929745 0.0020169822 -0.01920922 -0.0031866854 -13.489414 0 27300 -13.489414 -13.489414 -0.0024556888 0.00094902835 0.0014966192 -0.0098127139 -13.489414 0 27400 -13.489414 -13.489414 0.0023212206 -0.013686411 0.0018878427 0.01876223 -13.489414 0 27486 -13.489414 -13.489414 0.0018264 0.0019956365 0.0015606858 0.0019228779 -13.489414 0 Loop time of 4.61825 on 1 procs for 449 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 = -13.4894113448 -13.4894140495 -13.4894140495 Force two-norm initial, final = 0.00781068 1.03191e-05 Force max component initial, final = 0.00686213 6.46781e-06 Final line search alpha, max atom move = 1 6.46781e-06 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4539 | 4.4539 | 4.4539 | 0.0 | 96.44 Neigh | 0.0039704 | 0.0039704 | 0.0039704 | 0.0 | 0.09 Comm | 0.026801 | 0.026801 | 0.026801 | 0.0 | 0.58 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.02 Other | | 0.1325 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27486 -13.488937 -13.488937 0.9005608 -0.25025513 0.85937452 2.092563 -13.488937 0 27500 -13.488939 -13.488939 -0.29940326 -0.050049879 -0.4902265 -0.35793339 -13.488939 0 27600 -13.48894 -13.48894 -0.0063896313 -0.0033706407 -0.0021028948 -0.013695358 -13.48894 0 27700 -13.48894 -13.48894 -0.0006429749 -0.0010080969 -1.8990164e-05 -0.00090183769 -13.48894 0 27800 -13.48894 -13.48894 -0.00094836053 0.0010302161 -0.0014271529 -0.0024481448 -13.48894 0 27900 -13.48894 -13.48894 -3.1336103e-05 1.1067109e-06 6.9016378e-06 -0.00010201666 -13.48894 0 28000 -13.48894 -13.48894 4.4199579e-07 -4.1509485e-06 1.8208134e-06 3.6561224e-06 -13.48894 0 28100 -13.48894 -13.48894 -1.0916495e-08 3.0889029e-08 -7.3271499e-09 -5.6311366e-08 -13.48894 0 28200 -13.48894 -13.48894 -1.1836177e-09 4.302252e-09 -3.1427283e-09 -4.7103767e-09 -13.48894 0 28300 -13.48894 -13.48894 7.4409726e-12 1.979414e-10 -1.067946e-10 -6.8823878e-11 -13.48894 0 28354 -13.48894 -13.48894 6.2835797e-11 4.9800057e-11 -3.0786607e-11 1.6949394e-10 -13.48894 0 Loop time of 8.93096 on 1 procs for 868 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 = -13.4889373674 -13.488939892 -13.488939892 Force two-norm initial, final = 0.00750571 8.05393e-13 Force max component initial, final = 0.00678188 5.4932e-13 Final line search alpha, max atom move = 1 5.4932e-13 Iterations, force evaluations = 868 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.662 | 8.662 | 8.662 | 0.0 | 96.99 Neigh | 0.016548 | 0.016548 | 0.016548 | 0.0 | 0.19 Comm | 0.053973 | 0.053973 | 0.053973 | 0.0 | 0.60 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.001966 | 0.001966 | 0.001966 | 0.0 | 0.02 Other | | 0.1961 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28354 -13.488492 -13.488492 0.71362355 -0.51649545 0.7717437 1.8856224 -13.488492 0 28400 -13.488494 -13.488494 -0.0023704907 -0.0027149012 -0.0084800287 0.0040834579 -13.488494 0 28500 -13.488494 -13.488494 0.005932378 0.00024466908 0.005181938 0.012370527 -13.488494 0 28600 -13.488494 -13.488494 -0.0057946084 -0.0066764873 -0.0052994827 -0.0054078551 -13.488494 0 28700 -13.488494 -13.488494 0.00012461874 0.00033681215 0.00010050355 -6.3459493e-05 -13.488494 0 28724 -13.488494 -13.488494 5.979272e-06 7.5639737e-07 4.850689e-06 1.233073e-05 -13.488494 0 Loop time of 3.90139 on 1 procs for 370 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4884917761 -13.4884939187 -13.4884939187 Force two-norm initial, final = 0.00693367 1.37949e-07 Force max component initial, final = 0.00611137 3.99642e-08 Final line search alpha, max atom move = 0.5 1.99821e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7713 | 3.7713 | 3.7713 | 0.0 | 96.67 Neigh | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.04 Comm | 0.035258 | 0.035258 | 0.035258 | 0.0 | 0.90 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.02 Other | | 0.09219 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 28724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28724 -13.488075 -13.488075 0.66827552 -0.47885764 0.71783785 1.7658464 -13.488075 0 28800 -13.488077 -13.488077 -0.0040207488 -0.0040649917 -0.003770231 -0.0042270236 -13.488077 0 28900 -13.488077 -13.488077 -0.0034648032 -0.0028052135 -0.0061240491 -0.0014651472 -13.488077 0 29000 -13.488077 -13.488077 -0.00010600669 -0.0001394656 -3.6565036e-05 -0.00014198943 -13.488077 0 29027 -13.488077 -13.488077 1.1864737e-05 1.0098642e-06 -1.7392149e-06 3.6323562e-05 -13.488077 0 Loop time of 2.39394 on 1 procs for 303 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 = -13.4880747274 -13.4880766057 -13.4880766057 Force two-norm initial, final = 0.00648381 1.41473e-07 Force max component initial, final = 0.0057233 1.17728e-07 Final line search alpha, max atom move = 1 1.17728e-07 Iterations, force evaluations = 303 605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3262 | 2.3262 | 2.3262 | 0.0 | 97.17 Neigh | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 0.09 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 0.75 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.03 Other | | 0.04694 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 29027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29027 -13.487687 -13.487687 0.62195476 -0.44155661 0.66396962 1.6434513 -13.487687 0 29100 -13.487689 -13.487689 0.0041785076 0.031861913 -0.037932029 0.018605639 -13.487689 0 29200 -13.487689 -13.487689 -0.00031455131 0.00026107804 -0.0015100941 0.00030536209 -13.487689 0 29300 -13.487689 -13.487689 -1.5838526e-06 -5.8957049e-07 -6.7081729e-06 2.5461856e-06 -13.487689 0 29381 -13.487689 -13.487689 7.3098891e-08 4.0559585e-07 -8.2646708e-07 6.401679e-07 -13.487689 0 Loop time of 4.24681 on 1 procs for 354 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4876868817 -13.4876885078 -13.4876885078 Force two-norm initial, final = 0.00602649 4.36316e-09 Force max component initial, final = 0.00532672 2.67877e-09 Final line search alpha, max atom move = 0.5 1.33939e-09 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.094 | 4.094 | 4.094 | 0.0 | 96.40 Neigh | 0.002315 | 0.002315 | 0.002315 | 0.0 | 0.05 Comm | 0.056055 | 0.056055 | 0.056055 | 0.0 | 1.32 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.02 Other | | 0.09354 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 29381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29381 -13.487329 -13.487329 0.57475167 -0.40457117 0.61017408 1.5186521 -13.487329 0 29400 -13.48733 -13.48733 0.060276581 0.26937955 -0.027957961 -0.060591842 -13.48733 0 29500 -13.48733 -13.48733 -0.0015624374 0.013544782 0.014636091 -0.032868185 -13.48733 0 29600 -13.48733 -13.48733 -0.00018804383 -0.0014561562 0.0033913653 -0.0024993406 -13.48733 0 29700 -13.48733 -13.48733 -4.4492573e-05 -5.061485e-05 7.2214379e-05 -0.00015507725 -13.48733 0 29800 -13.48733 -13.48733 0.00010633308 5.3874139e-05 0.0003338936 -6.8768502e-05 -13.48733 0 29900 -13.48733 -13.48733 1.3381737e-07 -1.4319698e-07 8.8802596e-08 4.5584648e-07 -13.48733 0 30000 -13.48733 -13.48733 -2.8340102e-08 -1.1445941e-07 1.5521881e-08 1.3917226e-08 -13.48733 0 Loop time of 5.87701 on 1 procs for 619 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 = -13.4873287285 -13.4873301168 -13.4873301168 Force two-norm initial, final = 0.00556236 3.77841e-10 Force max component initial, final = 0.00492232 3.71e-10 Final line search alpha, max atom move = 1 3.71e-10 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6557 | 5.6557 | 5.6557 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070126 | 0.070126 | 0.070126 | 0.0 | 1.19 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 0.02 Other | | 0.1496 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30000 -13.487001 -13.487001 0.52679478 -0.36787764 0.5564545 1.3918075 -13.487001 0 30100 -13.487002 -13.487002 -0.024931788 -0.053949306 0.02028051 -0.041126569 -13.487002 0 30200 -13.487002 -13.487002 0.00097577099 -0.0012713316 0.0026562233 0.0015424213 -13.487002 0 30300 -13.487002 -13.487002 -2.0273422e-05 -0.0032363449 0.0018178751 0.0013576495 -13.487002 0 30400 -13.487002 -13.487002 0.00034873445 0.00068962552 0.00065104988 -0.00029447203 -13.487002 0 30500 -13.487002 -13.487002 0.00023465153 0.00054541119 0.00042367009 -0.00026512668 -13.487002 0 30600 -13.487002 -13.487002 7.2989711e-06 1.5992236e-05 1.6864844e-05 -1.0960166e-05 -13.487002 0 30700 -13.487002 -13.487002 1.4396986e-07 4.2023218e-07 2.8337577e-07 -2.7169835e-07 -13.487002 0 30800 -13.487002 -13.487002 -2.2843702e-09 -1.5548086e-08 1.1820497e-08 -3.1255218e-09 -13.487002 0 30900 -13.487002 -13.487002 -1.0033406e-10 4.8109947e-10 -8.3298821e-10 5.0886569e-11 -13.487002 0 30902 -13.487002 -13.487002 2.587127e-10 -3.1656028e-09 3.2170455e-09 7.2469549e-10 -13.487002 0 Loop time of 11.5672 on 1 procs for 902 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 = -13.4870007003 -13.4870018663 -13.4870018663 Force two-norm initial, final = 0.00509244 1.48395e-11 Force max component initial, final = 0.00451127 1.04276e-11 Final line search alpha, max atom move = 1 1.04276e-11 Iterations, force evaluations = 902 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.289 | 11.289 | 11.289 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07785 | 0.07785 | 0.07785 | 0.0 | 0.67 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0020778 | 0.0020778 | 0.0020778 | 0.0 | 0.02 Other | | 0.1981 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30902 -13.486703 -13.486703 0.47816489 -0.3314527 0.50281765 1.2631297 -13.486703 0 31000 -13.486704 -13.486704 -0.018351534 0.013788885 -0.033729903 -0.035113584 -13.486704 0 31100 -13.486704 -13.486704 -0.0039974171 0.0048061519 -0.0074968404 -0.0093015627 -13.486704 0 31200 -13.486704 -13.486704 -0.00089858521 0.002557179 0.00035983439 -0.005612769 -13.486704 0 31300 -13.486704 -13.486704 4.9554039e-05 -0.00013456346 -7.2469057e-05 0.00035569463 -13.486704 0 31400 -13.486704 -13.486704 -2.2344578e-06 -4.3693151e-06 -5.6845674e-06 3.350509e-06 -13.486704 0 31453 -13.486704 -13.486704 -1.1893333e-06 -1.7927847e-06 -1.374448e-06 -4.0076711e-07 -13.486704 0 Loop time of 5.50444 on 1 procs for 551 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 = -13.4867031765 -13.4867041369 -13.4867041369 Force two-norm initial, final = 0.00461734 7.63519e-09 Force max component initial, final = 0.00409426 5.81118e-09 Final line search alpha, max atom move = 1 5.81118e-09 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.326 | 5.326 | 5.326 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050615 | 0.050615 | 0.050615 | 0.0 | 0.92 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.02 Other | | 0.1264 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31453 -13.486436 -13.486436 0.42894661 -0.29527594 0.44926745 1.1328483 -13.486436 0 31500 -13.486437 -13.486437 0.030014218 -0.019093565 -0.012208772 0.12134499 -13.486437 0 31600 -13.486437 -13.486437 0.0077127763 0.011486868 0.010966301 0.0006851605 -13.486437 0 31700 -13.486437 -13.486437 -0.00024773933 0.0001178329 6.3813879e-05 -0.00092486478 -13.486437 0 31800 -13.486437 -13.486437 -0.00060618191 -0.00067754483 -0.00064472382 -0.00049627708 -13.486437 0 31900 -13.486437 -13.486437 -2.2586576e-05 -4.7828516e-05 3.5623468e-05 -5.5554679e-05 -13.486437 0 32000 -13.486437 -13.486437 -4.5223425e-05 -4.5769395e-05 -6.6478595e-05 -2.3422285e-05 -13.486437 0 32100 -13.486437 -13.486437 -4.0339849e-07 -3.010504e-06 2.5445306e-06 -7.4422209e-07 -13.486437 0 32159 -13.486437 -13.486437 -1.1754635e-10 -5.3034401e-09 7.9376572e-09 -2.9868562e-09 -13.486437 0 Loop time of 7.66661 on 1 procs for 706 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4864364879 -13.4864372606 -13.4864372606 Force two-norm initial, final = 0.00413774 5.5189e-10 Force max component initial, final = 0.00367203 1.15308e-10 Final line search alpha, max atom move = 0.5 5.76539e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3864 | 7.3864 | 7.3864 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088357 | 0.088357 | 0.088357 | 0.0 | 1.15 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.02 Other | | 0.1901 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32159 -13.486202 -13.486202 0.30855194 -0.45583719 0.39179431 0.9896987 -13.486202 0 32200 -13.486202 -13.486202 -0.016295218 -0.010121288 -0.014601856 -0.024162509 -13.486202 0 32300 -13.486202 -13.486202 -0.013344709 -0.011964835 -0.013837042 -0.014232249 -13.486202 0 32400 -13.486202 -13.486202 -0.0055772802 -0.0075309179 -0.0042058597 -0.004995063 -13.486202 0 32500 -13.486202 -13.486202 -0.00030785857 -0.00093774183 0.0001068147 -9.2648585e-05 -13.486202 0 32600 -13.486202 -13.486202 6.0333114e-06 7.2232077e-05 1.239439e-05 -6.6526532e-05 -13.486202 0 32700 -13.486202 -13.486202 1.3537172e-06 -5.9121624e-06 -6.4896339e-06 1.6462948e-05 -13.486202 0 32800 -13.486202 -13.486202 -6.492511e-09 -1.78751e-09 8.9906342e-09 -2.6680657e-08 -13.486202 0 32873 -13.486202 -13.486202 -2.3265854e-10 -1.2852088e-09 1.4442221e-10 4.4281094e-10 -13.486202 0 Loop time of 6.96855 on 1 procs for 714 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4862015388 -13.4862021326 -13.4862021326 Force two-norm initial, final = 0.00381395 1.0964e-11 Force max component initial, final = 0.00320806 4.16602e-12 Final line search alpha, max atom move = 0.5 2.08301e-12 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8009 | 6.8009 | 6.8009 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042674 | 0.042674 | 0.042674 | 0.0 | 0.61 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.02 Other | | 0.1234 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32873 -13.485998 -13.485998 0.32843134 -0.22534472 0.34241219 0.86822656 -13.485998 0 32900 -13.485999 -13.485999 0.020859458 0.14574919 -0.088209425 0.0050386045 -13.485999 0 33000 -13.485999 -13.485999 -0.013882373 -0.0020276647 -0.022864065 -0.016755388 -13.485999 0 33100 -13.485999 -13.485999 0.0024726619 0.0028023127 0.0022790901 0.0023365829 -13.485999 0 33200 -13.485999 -13.485999 -0.0011071091 -0.0023800891 -0.0017256506 0.00078441235 -13.485999 0 33253 -13.485999 -13.485999 -7.6980805e-07 -4.5132415e-05 3.486572e-05 7.9572715e-06 -13.485999 0 Loop time of 3.30429 on 1 procs for 380 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4859983721 -13.4859988266 -13.4859988266 Force two-norm initial, final = 0.00316846 8.31167e-07 Force max component initial, final = 0.00281435 1.69253e-07 Final line search alpha, max atom move = 0.5 8.46266e-08 Iterations, force evaluations = 380 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.211 | 3.211 | 3.211 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026336 | 0.026336 | 0.026336 | 0.0 | 0.80 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.03 Other | | 0.06581 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33253 -13.485827 -13.485827 0.27790509 -0.18982647 0.28915862 0.7343831 -13.485827 0 33300 -13.485827 -13.485827 0.0020769009 0.018471179 -0.041704089 0.029463612 -13.485827 0 33400 -13.485827 -13.485827 0.00022156768 0.00013979175 -0.0010269009 0.0015518122 -13.485827 0 33500 -13.485827 -13.485827 4.8519527e-06 9.6678538e-06 1.4964956e-05 -1.0076952e-05 -13.485827 0 33600 -13.485827 -13.485827 -6.1572372e-06 -5.1168591e-06 6.2969999e-07 -1.3984552e-05 -13.485827 0 33613 -13.485827 -13.485827 -1.0391376e-09 9.0084128e-08 4.6380441e-09 -9.7839585e-08 -13.485827 0 Loop time of 3.09264 on 1 procs for 360 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4858267997 -13.4858271255 -13.4858271255 Force two-norm initial, final = 0.00267898 1.03689e-09 Force max component initial, final = 0.00238052 3.17149e-10 Final line search alpha, max atom move = 0.5 1.58574e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.989 | 2.989 | 2.989 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023834 | 0.023834 | 0.023834 | 0.0 | 0.77 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.03 Other | | 0.0788 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33613 -13.485687 -13.485687 0.22708621 -0.15437154 0.23591628 0.59971388 -13.485687 0 33700 -13.485687 -13.485687 0.0029590122 0.0047337631 -0.00097405746 0.005117331 -13.485687 0 33800 -13.485687 -13.485687 0.002061971 0.00022198879 0.0013439386 0.0046199858 -13.485687 0 33900 -13.485687 -13.485687 0.00099053504 0.001415925 0.003160269 -0.0016045889 -13.485687 0 33925 -13.485687 -13.485687 -0.00020683493 -0.00011012447 -0.00050183841 -8.5419067e-06 -13.485687 0 Loop time of 2.92702 on 1 procs for 312 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4856869822 -13.4856871998 -13.4856871998 Force two-norm initial, final = 0.00218714 2.29375e-06 Force max component initial, final = 0.001944 1.62675e-06 Final line search alpha, max atom move = 1 1.62675e-06 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8457 | 2.8457 | 2.8457 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019259 | 0.019259 | 0.019259 | 0.0 | 0.66 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.02 Other | | 0.06137 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33925 -13.485579 -13.485579 0.175831 -0.11920371 0.18228368 0.46441304 -13.485579 0 34000 -13.485579 -13.485579 -0.020182554 0.0086697386 -0.035846797 -0.033370603 -13.485579 0 34100 -13.485579 -13.485579 -0.0017962714 0.0012605448 -0.0073235379 0.00067417898 -13.485579 0 34200 -13.485579 -13.485579 -0.0002164496 0.0015594448 -0.0048898344 0.0026810408 -13.485579 0 34300 -13.485579 -13.485579 -0.0014634111 -0.00093315388 -0.0040677016 0.00061062216 -13.485579 0 34400 -13.485579 -13.485579 -0.00060849968 -0.00038032662 -0.0008250636 -0.00062010883 -13.485579 0 34500 -13.485579 -13.485579 -2.0117022e-07 -1.4995486e-07 -3.4013287e-07 -1.1342292e-07 -13.485579 0 34528 -13.485579 -13.485579 3.2764343e-07 5.3455497e-07 1.9407813e-07 2.5429719e-07 -13.485579 0 Loop time of 4.85601 on 1 procs for 603 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4855790545 -13.4855791865 -13.4855791865 Force two-norm initial, final = 0.00169312 2.38051e-09 Force max component initial, final = 0.00150543 1.73281e-09 Final line search alpha, max atom move = 1 1.73281e-09 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6543 | 4.6543 | 4.6543 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035002 | 0.035002 | 0.035002 | 0.0 | 0.72 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.03 Other | | 0.1651 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34528 -13.485503 -13.485503 0.1248183 -0.083920269 0.12971942 0.32865574 -13.485503 0 34600 -13.485503 -13.485503 -0.00079307459 -0.0022253253 0.0013035522 -0.0014574507 -13.485503 0 34700 -13.485503 -13.485503 8.7369916e-06 0.00057439704 -5.5385188e-05 -0.00049280088 -13.485503 0 34800 -13.485503 -13.485503 -0.00017345391 -0.00037923333 -0.00013867957 -2.4488166e-06 -13.485503 0 34900 -13.485503 -13.485503 -2.8847527e-06 7.219498e-06 4.9165453e-06 -2.0790301e-05 -13.485503 0 34901 -13.485503 -13.485503 -2.8847527e-06 7.219498e-06 4.9165453e-06 -2.0790301e-05 -13.485503 0 Loop time of 3.92441 on 1 procs for 373 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4855031239 -13.4855031899 -13.4855031899 Force two-norm initial, final = 0.00119889 1.08386e-07 Force max component initial, final = 0.00106537 6.73937e-08 Final line search alpha, max atom move = 0.5 3.36968e-08 Iterations, force evaluations = 373 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.806 | 3.806 | 3.806 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037679 | 0.037679 | 0.037679 | 0.0 | 0.96 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.02 Other | | 0.07955 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34901 -13.485459 -13.485459 0.073486907 -0.048825917 0.076718856 0.19256778 -13.485459 0 35000 -13.485459 -13.485459 -0.0025843469 -0.0061712137 0.0013092478 -0.002891075 -13.485459 0 35100 -13.485459 -13.485459 -0.0010574814 0.0011575064 -0.0020478712 -0.0022820795 -13.485459 0 35200 -13.485459 -13.485459 0.0010113115 0.0011550892 0.00089710503 0.00098174018 -13.485459 0 35256 -13.485459 -13.485459 -1.406457e-06 1.5453544e-05 1.3794846e-05 -3.3467761e-05 -13.485459 0 Loop time of 3.35558 on 1 procs for 355 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854592606 -13.4854592836 -13.4854592836 Force two-norm initial, final = 0.000703305 4.45762e-07 Force max component initial, final = 0.000624229 1.08489e-07 Final line search alpha, max atom move = 0.5 5.42447e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2199 | 3.2199 | 3.2199 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037819 | 0.037819 | 0.037819 | 0.0 | 1.13 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.03 Other | | 0.09693 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35256 -13.485448 -13.485448 0.022108328 -0.013790827 0.023772877 0.056342933 -13.485448 0 35300 -13.485448 -13.485448 -0.00076106046 -0.0014970724 -0.00084828819 6.2179207e-05 -13.485448 0 35400 -13.485448 -13.485448 -4.2916675e-05 -7.7590539e-05 -3.0148665e-05 -2.1010819e-05 -13.485448 0 35500 -13.485448 -13.485448 -1.2797887e-06 -2.7681412e-06 -1.8652711e-06 7.940462e-07 -13.485448 0 35600 -13.485448 -13.485448 -2.5556813e-07 -2.6007835e-07 -5.3832916e-07 3.1703101e-08 -13.485448 0 35700 -13.485448 -13.485448 -1.5839489e-08 -2.1924802e-08 -1.6628163e-08 -8.9655017e-09 -13.485448 0 35745 -13.485448 -13.485448 -4.0550768e-09 -5.133329e-09 -6.731343e-09 -3.005585e-10 -13.485448 0 Loop time of 4.56537 on 1 procs for 489 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 = -13.4854475089 -13.4854475111 -13.4854475111 Force two-norm initial, final = 0.000207472 3.20698e-11 Force max component initial, final = 0.000182642 2.18204e-11 Final line search alpha, max atom move = 1 2.18204e-11 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4148 | 4.4148 | 4.4148 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048483 | 0.048483 | 0.048483 | 0.0 | 1.06 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.03 Other | | 0.1007 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35745 -13.485468 -13.485468 -0.029265317 0.021183004 -0.029154664 -0.079824293 -13.485468 0 35800 -13.485468 -13.485468 0.0067287795 0.005405103 0.0061440558 0.0086371797 -13.485468 0 35857 -13.485468 -13.485468 9.1056088e-06 -1.6582717e-05 -3.7184601e-05 8.1084145e-05 -13.485468 0 Loop time of 1.00278 on 1 procs for 112 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854678826 -13.4854678861 -13.4854678861 Force two-norm initial, final = 0.0002884 4.46551e-07 Force max component initial, final = 0.00025876 2.62844e-07 Final line search alpha, max atom move = 0.5 1.31422e-07 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97536 | 0.97536 | 0.97536 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075128 | 0.0075128 | 0.0075128 | 0.0 | 0.75 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.03 Other | | 0.01961 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35857 -13.48552 -13.48552 -0.080569923 0.056141566 -0.08207419 -0.21577714 -13.48552 0 35900 -13.48552 -13.48552 0.00072968523 -0.0058292802 0.0041180402 0.0039002956 -13.48552 0 36000 -13.48552 -13.48552 -3.6620754e-05 9.3210103e-05 7.6526798e-05 -0.00027959916 -13.48552 0 36100 -13.48552 -13.48552 -2.9241477e-05 -1.1196218e-05 -7.5327772e-05 -1.2004397e-06 -13.48552 0 36200 -13.48552 -13.48552 1.5812056e-05 -1.0828138e-05 4.8353675e-05 9.9106324e-06 -13.48552 0 36212 -13.48552 -13.48552 1.0469139e-08 1.5285896e-08 -3.7641291e-08 5.3762813e-08 -13.48552 0 Loop time of 3.44593 on 1 procs for 355 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4855203663 -13.4855203933 -13.4855203933 Force two-norm initial, final = 0.000783363 1.4478e-08 Force max component initial, final = 0.000699466 2.73715e-09 Final line search alpha, max atom move = 0.5 1.36857e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3197 | 3.3197 | 3.3197 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021858 | 0.021858 | 0.021858 | 0.0 | 0.63 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.02 Other | | 0.1035 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 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 : 36212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36212 -13.485605 -13.485605 -0.27252052 -0.17084331 -0.2067681 -0.43995014 -13.485605 0 36300 -13.485605 -13.485605 -0.0013691986 -0.0018721121 -0.00023685282 -0.0019986309 -13.485605 0 36384 -13.485605 -13.485605 -0.00025911082 0.00033217298 -0.00041156705 -0.00069793839 -13.485605 0 Loop time of 2.16727 on 1 procs for 172 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 = -13.4856051933 -13.4856052878 -13.4856052878 Force two-norm initial, final = 0.00168906 2.84603e-06 Force max component initial, final = 0.00142614 2.26243e-06 Final line search alpha, max atom move = 1 2.26243e-06 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1022 | 2.1022 | 2.1022 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025106 | 0.025106 | 0.025106 | 0.0 | 1.16 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Other | | 0.03964 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 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 : 36384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36384 -13.485723 -13.485723 -0.1841502 0.12495714 -0.1889252 -0.48848253 -13.485723 0 36400 -13.485724 -13.485724 -0.010509478 -0.0049097003 -0.00760046 -0.019018275 -13.485724 0 36500 -13.485724 -13.485724 -0.0090056148 -0.0066162958 -0.0094417282 -0.01095882 -13.485724 0 36600 -13.485724 -13.485724 -0.0029302006 -0.0024591008 -0.003469963 -0.0028615379 -13.485724 0 36700 -13.485724 -13.485724 -0.0013555074 -0.0012337372 -0.0017996677 -0.0010331172 -13.485724 0 36730 -13.485724 -13.485724 -0.0011521083 -0.001346314 -0.0004067483 -0.0017032625 -13.485724 0 Loop time of 3.81299 on 1 procs for 346 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 = -13.4857234973 -13.4857236378 -13.4857236378 Force two-norm initial, final = 0.00177589 7.45814e-06 Force max component initial, final = 0.00158345 5.52126e-06 Final line search alpha, max atom move = 1 5.52126e-06 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6813 | 3.6813 | 3.6813 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022368 | 0.022368 | 0.022368 | 0.0 | 0.59 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.02 Other | | 0.1084 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 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 : 36730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36730 -13.485874 -13.485874 -0.23585042 0.15835351 -0.24178703 -0.62411773 -13.485874 0 36800 -13.485874 -13.485874 0.016789505 -0.00028515302 0.036662143 0.013991525 -13.485874 0 36900 -13.485874 -13.485874 0.00037147255 0.0020512753 -7.4882893e-05 -0.00086197473 -13.485874 0 36915 -13.485874 -13.485874 -0.00018257137 -0.00040213635 -0.00011202381 -3.3553944e-05 -13.485874 0 Loop time of 2.54845 on 1 procs for 185 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 = -13.4858736862 -13.4858739154 -13.4858739154 Force two-norm initial, final = 0.00226861 1.40366e-06 Force max component initial, final = 0.00202311 1.30354e-06 Final line search alpha, max atom move = 1 1.30354e-06 Iterations, force evaluations = 185 369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4583 | 2.4583 | 2.4583 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031118 | 0.031118 | 0.031118 | 0.0 | 1.22 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.02 Other | | 0.05856 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 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 : 36915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36915 -13.486056 -13.486056 -0.28539307 0.19445144 -0.29436198 -0.75626868 -13.486056 0 37000 -13.486056 -13.486056 -0.00075272782 -0.001386792 0.0051665867 -0.0060379781 -13.486056 0 37100 -13.486056 -13.486056 -6.727964e-05 -0.00023082088 -1.645493e-05 4.5436885e-05 -13.486056 0 37200 -13.486056 -13.486056 -3.6717763e-07 -4.3544335e-06 1.1095226e-06 2.1433781e-06 -13.486056 0 37270 -13.486056 -13.486056 2.1033949e-10 -1.4942181e-09 4.5216946e-09 -2.396458e-09 -13.486056 0 Loop time of 3.86576 on 1 procs for 355 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4860556422 -13.4860559818 -13.4860559818 Force two-norm initial, final = 0.00275278 3.35368e-10 Force max component initial, final = 0.00245147 8.36131e-11 Final line search alpha, max atom move = 0.5 4.18065e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7246 | 3.7246 | 3.7246 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023531 | 0.023531 | 0.023531 | 0.0 | 0.61 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.02 Other | | 0.1167 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37270 -13.486269 -13.486269 -0.33536561 0.23011034 -0.34713028 -0.88907688 -13.486269 0 37300 -13.48627 -13.48627 7.3125811e-05 -0.0025354595 -0.012332327 0.015087164 -13.48627 0 37400 -13.48627 -13.48627 -0.00053631855 -0.0046285306 -0.00095383956 0.0039734145 -13.48627 0 37500 -13.48627 -13.48627 0.0032113806 0.0035746832 0.0071370411 -0.0010775826 -13.48627 0 37591 -13.48627 -13.48627 0.00073471998 0.00085210077 0.0011218524 0.00023020677 -13.48627 0 Loop time of 4.64403 on 1 procs for 321 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 = -13.4862691934 -13.4862696644 -13.4862696644 Force two-norm initial, final = 0.00323868 4.91315e-06 Force max component initial, final = 0.00288195 3.63645e-06 Final line search alpha, max atom move = 1 3.63645e-06 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4599 | 4.4599 | 4.4599 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03447 | 0.03447 | 0.03447 | 0.0 | 0.74 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.02 Other | | 0.1487 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37591 -13.486515 -13.486515 -0.31438303 0.46097462 -0.39493879 -1.0091849 -13.486515 0 37600 -13.486515 -13.486515 0.040090314 0.045391754 0.045063653 0.029815535 -13.486515 0 37700 -13.486515 -13.486515 -0.024887624 -0.06805612 -0.044724972 0.038118221 -13.486515 0 37800 -13.486515 -13.486515 0.0041716757 0.014111718 0.013231487 -0.014828177 -13.486515 0 37900 -13.486515 -13.486515 -0.00023613207 -0.0033709395 -0.0029738609 0.0056364042 -13.486515 0 38000 -13.486515 -13.486515 -0.00021062525 -4.957728e-05 0.00053896313 -0.0011212616 -13.486515 0 38100 -13.486515 -13.486515 -0.00026359847 -0.0017312455 0.00039540234 0.00054504779 -13.486515 0 38200 -13.486515 -13.486515 -0.0001224663 0.00022157034 -0.0007845783 0.00019560907 -13.486515 0 38300 -13.486515 -13.486515 0.00037668805 0.0039177536 -0.00028675172 -0.0025009377 -13.486515 0 38400 -13.486515 -13.486515 -0.0005889574 -0.00037365294 -0.0010508479 -0.00034237134 -13.486515 0 38500 -13.486515 -13.486515 3.9666933e-06 2.804003e-06 4.424849e-06 4.6712279e-06 -13.486515 0 38600 -13.486515 -13.486515 -4.7362622e-09 -1.0688391e-08 1.14605e-08 -1.4980895e-08 -13.486515 0 38653 -13.486515 -13.486515 2.5117573e-10 3.2767513e-10 4.6011964e-11 3.7984008e-10 -13.486515 0 Loop time of 12.6454 on 1 procs for 1062 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4865146363 -13.4865152513 -13.4865152513 Force two-norm initial, final = 0.00387797 3.03161e-12 Force max component initial, final = 0.00327124 1.23125e-12 Final line search alpha, max atom move = 0.5 6.15623e-13 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.292 | 12.292 | 12.292 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083961 | 0.083961 | 0.083961 | 0.0 | 0.66 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0023978 | 0.0023978 | 0.0023978 | 0.0 | 0.02 Other | | 0.2666 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38653 -13.486792 -13.486792 -0.43496035 0.29928024 -0.45296664 -1.1511947 -13.486792 0 38700 -13.486793 -13.486793 0.0086309502 0.097300068 0.045224059 -0.11663128 -13.486793 0 38800 -13.486793 -13.486793 -0.001541173 -0.00034701662 -0.0023879236 -0.0018885789 -13.486793 0 38900 -13.486793 -13.486793 -3.4007043e-05 -2.6231573e-05 -0.00010168766 2.5898105e-05 -13.486793 0 39000 -13.486793 -13.486793 1.449779e-06 -8.2410546e-06 3.5549023e-06 9.0354894e-06 -13.486793 0 39008 -13.486793 -13.486793 -2.1454783e-09 7.3429276e-09 -6.1291477e-09 -7.6502149e-09 -13.486793 0 Loop time of 4.78264 on 1 procs for 355 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4867917276 -13.4867925206 -13.4867925206 Force two-norm initial, final = 0.00419868 1.62101e-08 Force max component initial, final = 0.00373152 3.09421e-09 Final line search alpha, max atom move = 0.5 1.5471e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5301 | 4.5301 | 4.5301 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085392 | 0.085392 | 0.085392 | 0.0 | 1.79 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.00 Modify | 0.028792 | 0.028792 | 0.028792 | 0.0 | 0.60 Other | | 0.1382 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39008 -13.4871 -13.4871 -0.48363006 0.33500558 -0.50590545 -1.2799903 -13.4871 0 39100 -13.487101 -13.487101 0.0045934182 0.0053130115 0.012287681 -0.0038204376 -13.487101 0 39200 -13.487101 -13.487101 0.0015149704 0.0013263732 -0.00016418123 0.0033827193 -13.487101 0 39279 -13.487101 -13.487101 -0.00049041325 -0.00055679155 -0.00056236375 -0.00035208444 -13.487101 0 Loop time of 2.62572 on 1 procs for 271 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 = -13.4870996654 -13.4871006475 -13.4871006475 Force two-norm initial, final = 0.00467277 3.1063e-06 Force max component initial, final = 0.00414895 1.82282e-06 Final line search alpha, max atom move = 1 1.82282e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5431 | 2.5431 | 2.5431 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 0.71 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.03 Other | | 0.06323 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39279 -13.487438 -13.487438 -0.53214908 0.37037378 -0.55943126 -1.4073898 -13.487438 0 39300 -13.487439 -13.487439 0.014239258 -0.14085792 -0.094535122 0.27811082 -13.487439 0 39400 -13.487439 -13.487439 -0.031030852 -0.05467592 -0.027707979 -0.010708657 -13.487439 0 39500 -13.487439 -13.487439 0.00096845968 0.0097262157 0.00078403123 -0.0076048679 -13.487439 0 39600 -13.487439 -13.487439 0.0042274794 0.0033587307 0.004699335 0.0046243725 -13.487439 0 39700 -13.487439 -13.487439 0.00053946952 -0.00026715861 -0.0004804578 0.002366025 -13.487439 0 39800 -13.487439 -13.487439 -0.00012045441 -0.0006878057 -9.7902832e-05 0.00042434529 -13.487439 0 39823 -13.487439 -13.487439 0.00070754517 0.0003703536 0.001100205 0.00065207694 -13.487439 0 Loop time of 6.06155 on 1 procs for 544 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 = -13.4874381093 -13.4874392975 -13.4874392975 Force two-norm initial, final = 0.005143 4.32722e-06 Force max component initial, final = 0.00456183 3.56608e-06 Final line search alpha, max atom move = 1 3.56608e-06 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8675 | 5.8675 | 5.8675 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038118 | 0.038118 | 0.038118 | 0.0 | 0.63 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.02 Other | | 0.1542 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39823 -13.487807 -13.487807 -0.50836875 0.57345119 -0.61075012 -1.4878073 -13.487807 0 39900 -13.487809 -13.487809 -0.018729525 -0.018242686 -0.019658199 -0.01828769 -13.487809 0 40000 -13.487809 -13.487809 -0.014697058 -0.018274048 -0.012740681 -0.013076445 -13.487809 0 40100 -13.487809 -13.487809 -0.0034241915 -0.0035988445 -0.0034738414 -0.0031998884 -13.487809 0 40200 -13.487809 -13.487809 6.7277851e-05 -8.8177736e-05 7.4740577e-05 0.00021527071 -13.487809 0 40300 -13.487809 -13.487809 2.1971001e-06 2.9281986e-06 5.4578539e-06 -1.7947522e-06 -13.487809 0 40400 -13.487809 -13.487809 6.0177541e-09 4.2907333e-09 3.6918407e-09 1.0070688e-08 -13.487809 0 40416 -13.487809 -13.487809 3.7766065e-09 4.444392e-09 4.9884974e-09 1.89693e-09 -13.487809 0 Loop time of 6.22201 on 1 procs for 593 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 = -13.4878073403 -13.4878087158 -13.4878087158 Force two-norm initial, final = 0.00562993 2.38941e-11 Force max component initial, final = 0.0048224 1.61689e-11 Final line search alpha, max atom move = 1 1.61689e-11 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9699 | 5.9699 | 5.9699 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039049 | 0.039049 | 0.039049 | 0.0 | 0.63 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.02 Other | | 0.2114 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40416 -13.488206 -13.488206 -0.62597712 0.44213454 -0.66476851 -1.6552974 -13.488206 0 40500 -13.488208 -13.488208 0.061547605 0.021823655 0.0645266 0.098292558 -13.488208 0 40600 -13.488208 -13.488208 -0.0029477099 0.006618902 0.00029080887 -0.015752841 -13.488208 0 40700 -13.488208 -13.488208 -0.0027272333 -0.0058298218 -0.0061534604 0.0038015822 -13.488208 0 40800 -13.488208 -13.488208 0.00016645243 0.00053813013 0.00035470811 -0.00039348096 -13.488208 0 40900 -13.488208 -13.488208 -0.0016226728 -0.0012398352 -0.0016721558 -0.0019560274 -13.488208 0 41000 -13.488208 -13.488208 1.284943e-05 -1.4598621e-05 -2.8746023e-06 5.6021515e-05 -13.488208 0 41100 -13.488208 -13.488208 1.2827378e-06 1.3363309e-06 1.5269534e-06 9.8492919e-07 -13.488208 0 41122 -13.488208 -13.488208 2.4150807e-10 -8.876331e-08 8.1722935e-08 7.7648993e-09 -13.488208 0 Loop time of 7.19959 on 1 procs for 706 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4882064679 -13.4882081184 -13.4882081184 Force two-norm initial, final = 0.0060619 4.04646e-09 Force max component initial, final = 0.0053652 9.02716e-10 Final line search alpha, max atom move = 0.5 4.51358e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9738 | 6.9738 | 6.9738 | 0.0 | 96.86 Neigh | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 0.02 Comm | 0.058101 | 0.058101 | 0.058101 | 0.0 | 0.81 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.02 Other | | 0.1641 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 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 : 41122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41122 -13.488635 -13.488635 -0.67154603 0.47880541 -0.71776969 -1.7756738 -13.488635 0 41200 -13.488637 -13.488637 -0.022664604 -0.0046146555 0.012557643 -0.075936799 -13.488637 0 41300 -13.488637 -13.488637 0.0014139278 -0.0018371862 -0.0052703465 0.011349316 -13.488637 0 41400 -13.488637 -13.488637 0.0010180099 0.0032891098 0.0046771134 -0.0049121934 -13.488637 0 41500 -13.488637 -13.488637 -0.00056580273 -0.00072787111 -0.00071100854 -0.00025852855 -13.488637 0 41580 -13.488637 -13.488637 -0.00013357588 -0.00014916745 -0.00017125512 -8.0305074e-05 -13.488637 0 Loop time of 5.46898 on 1 procs for 458 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.488634813 -13.4886367156 -13.4886367156 Force two-norm initial, final = 0.00651165 8.29782e-07 Force max component initial, final = 0.00575525 5.55056e-07 Final line search alpha, max atom move = 1 5.55056e-07 Iterations, force evaluations = 458 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2586 | 5.2586 | 5.2586 | 0.0 | 96.15 Neigh | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.04 Comm | 0.063808 | 0.063808 | 0.063808 | 0.0 | 1.17 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.02 Other | | 0.1431 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 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 : 41580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41580 -13.489092 -13.489092 -0.71623425 0.51562135 -0.77093661 -1.8933875 -13.489092 0 41600 -13.489094 -13.489094 -0.082694485 -0.086362428 -0.034199219 -0.12752181 -13.489094 0 41700 -13.489094 -13.489094 0.091562947 0.11743841 0.071928824 0.085321604 -13.489094 0 41800 -13.489094 -13.489094 -0.007628473 -0.017367327 -0.0066318401 0.001113748 -13.489094 0 41900 -13.489094 -13.489094 0.00063304075 0.001607388 0.0010183825 -0.00072664826 -13.489094 0 42000 -13.489094 -13.489094 0.0011217691 0.0016300053 0.0014218111 0.00031349098 -13.489094 0 42100 -13.489094 -13.489094 -0.00024545849 0.00049403721 0.00080157927 -0.0020319919 -13.489094 0 42200 -13.489094 -13.489094 -0.0012720731 -0.00087850482 -0.00086403866 -0.0020736758 -13.489094 0 42286 -13.489094 -13.489094 -3.7461343e-06 2.4067718e-06 -1.0979596e-05 -2.6655789e-06 -13.489094 0 Loop time of 8.57982 on 1 procs for 706 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4890917804 -13.4890939478 -13.4890939478 Force two-norm initial, final = 0.0069538 6.08001e-07 Force max component initial, final = 0.00613664 1.70265e-07 Final line search alpha, max atom move = 0.5 8.51325e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2351 | 8.2351 | 8.2351 | 0.0 | 95.98 Neigh | 0.0026639 | 0.0026639 | 0.0026639 | 0.0 | 0.03 Comm | 0.098991 | 0.098991 | 0.098991 | 0.0 | 1.15 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0017684 | 0.0017684 | 0.0017684 | 0.0 | 0.02 Other | | 0.2409 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 42286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42286 -13.489577 -13.489577 -0.75953702 0.55305863 -0.82375458 -2.0079151 -13.489577 0 42300 -13.489579 -13.489579 -0.0092066803 -0.07281769 -0.023870425 0.069068074 -13.489579 0 42400 -13.489579 -13.489579 0.0065965081 -0.022706866 0.0039191373 0.038577253 -13.489579 0 42500 -13.489579 -13.489579 0.0047622544 -0.002397092 0.0053018013 0.011382054 -13.489579 0 42600 -13.489579 -13.489579 0.0029323001 0.0020530944 0.00061634288 0.006127463 -13.489579 0 42700 -13.489579 -13.489579 -0.0021872725 -0.0015941731 -0.0031253846 -0.0018422598 -13.489579 0 42784 -13.489579 -13.489579 -0.00024119458 -0.0012328677 7.9518212e-05 0.00042976574 -13.489579 0 Loop time of 5.40689 on 1 procs for 498 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 = -13.4895767451 -13.4895791859 -13.4895791859 Force two-norm initial, final = 0.00738661 4.58889e-06 Force max component initial, final = 0.00650769 3.99561e-06 Final line search alpha, max atom move = 1 3.99561e-06 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2427 | 5.2427 | 5.2427 | 0.0 | 96.96 Neigh | 0.0017989 | 0.0017989 | 0.0017989 | 0.0 | 0.03 Comm | 0.04431 | 0.04431 | 0.04431 | 0.0 | 0.82 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.02 Other | | 0.1168 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 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 : 42784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42784 -13.490089 -13.490089 -0.80195653 0.58944587 -0.8765938 -2.1187216 -13.490089 0 42800 -13.490091 -13.490091 -0.11984866 0.012573823 -0.062103367 -0.31001645 -13.490091 0 42900 -13.490092 -13.490092 -0.036437702 -0.057283151 -0.039884623 -0.012145333 -13.490092 0 43000 -13.490092 -13.490092 -0.00033817741 -0.003356954 -0.0030423984 0.0053848201 -13.490092 0 43100 -13.490092 -13.490092 0.0028119193 0.0018532477 0.0012932199 0.0052892903 -13.490092 0 43200 -13.490092 -13.490092 0.00043268135 0.0014227883 0.00073131972 -0.00085606395 -13.490092 0 43300 -13.490092 -13.490092 0.00029328999 0.00079836732 -0.00081810901 0.00089961167 -13.490092 0 43353 -13.490092 -13.490092 -0.00044184878 -0.0018436524 0.00053137553 -1.3269494e-05 -13.490092 0 Loop time of 5.94935 on 1 procs for 569 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4900889982 -13.4900917246 -13.4900917246 Force two-norm initial, final = 0.00780759 6.95959e-06 Force max component initial, final = 0.00686664 5.97495e-06 Final line search alpha, max atom move = 1 5.97495e-06 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7279 | 5.7279 | 5.7279 | 0.0 | 96.28 Neigh | 0.002507 | 0.002507 | 0.002507 | 0.0 | 0.04 Comm | 0.054334 | 0.054334 | 0.054334 | 0.0 | 0.91 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.02 Other | | 0.1629 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 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 : 43353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43353 -13.490629 -13.490629 -1.054382 0.39424623 -1.0369992 -2.520393 -13.490629 0 43400 -13.490632 -13.490632 0.0039454893 0.00048700816 0.008999483 0.0023499768 -13.490632 0 43500 -13.490632 -13.490632 8.1638512e-05 -0.010489434 0.015462735 -0.0047283854 -13.490632 0 43600 -13.490632 -13.490632 0.00041113192 -3.3802482e-05 0.00097690335 0.00029029489 -13.490632 0 43603 -13.490632 -13.490632 4.1004608e-06 4.8200907e-05 1.0320828e-05 -4.6220353e-05 -13.490632 0 Loop time of 2.24208 on 1 procs for 250 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 = -13.4906285756 -13.4906318768 -13.4906318768 Force two-norm initial, final = 0.00905694 3.09933e-07 Force max component initial, final = 0.00816822 1.56206e-07 Final line search alpha, max atom move = 1 1.56206e-07 Iterations, force evaluations = 250 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1612 | 2.1612 | 2.1612 | 0.0 | 96.39 Neigh | 0.0024071 | 0.0024071 | 0.0024071 | 0.0 | 0.11 Comm | 0.017673 | 0.017673 | 0.017673 | 0.0 | 0.79 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.03 Other | | 0.05999 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 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 : 43603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43603 -13.491196 -13.491196 -0.88345342 0.66689852 -0.98367433 -2.3335845 -13.491196 0 43700 -13.491199 -13.491199 -0.038748704 0.016498703 -0.043430856 -0.089313959 -13.491199 0 43800 -13.491199 -13.491199 0.014542337 0.021854412 0.008749854 0.013022744 -13.491199 0 43900 -13.491199 -13.491199 -0.0062674142 -0.026599433 0.0085714694 -0.00077427924 -13.491199 0 44000 -13.491199 -13.491199 0.0015244886 0.0018140718 0.00011506547 0.0026443287 -13.491199 0 44100 -13.491199 -13.491199 -1.2234363e-05 0.0001031013 7.9068158e-05 -0.00021887254 -13.491199 0 44200 -13.491199 -13.491199 -0.00026231549 -0.00070118401 -0.00013393051 4.816806e-05 -13.491199 0 44300 -13.491199 -13.491199 5.1878195e-05 5.5662697e-05 6.9528061e-05 3.0443828e-05 -13.491199 0 44309 -13.491199 -13.491199 -5.973727e-10 9.5099721e-07 -8.6273313e-07 -9.0056199e-08 -13.491199 0 Loop time of 7.11106 on 1 procs for 706 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4911955193 -13.491198831 -13.491198831 Force two-norm initial, final = 0.00863497 2.63082e-08 Force max component initial, final = 0.00756255 5.38845e-09 Final line search alpha, max atom move = 0.5 2.69422e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8308 | 6.8308 | 6.8308 | 0.0 | 96.06 Neigh | 0.01869 | 0.01869 | 0.01869 | 0.0 | 0.26 Comm | 0.086279 | 0.086279 | 0.086279 | 0.0 | 1.21 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.03 Other | | 0.1732 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 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 : 44309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44309 -13.491787 -13.491787 -0.92111501 0.70566045 -1.0363575 -2.4326479 -13.491787 0 44400 -13.49179 -13.49179 -0.086748463 -0.073408711 -0.099386801 -0.087449876 -13.49179 0 44500 -13.49179 -13.49179 -0.0010196546 0.024483526 -0.027047842 -0.00049464694 -13.49179 0 44600 -13.49179 -13.49179 -0.011614569 -0.034712415 0.02115927 -0.021290562 -13.49179 0 44700 -13.49179 -13.49179 0.04850404 0.072822166 0.027410072 0.045279882 -13.49179 0 44800 -13.49179 -13.49179 0.017988972 0.014156765 0.010055121 0.02975503 -13.49179 0 44900 -13.49179 -13.49179 0.0018272108 0.0013263591 0.0022200907 0.0019351824 -13.49179 0 45000 -13.49179 -13.49179 0.00086913089 0.0010279919 6.0044134e-05 0.0015193566 -13.49179 0 45095 -13.49179 -13.49179 -4.3554998e-06 -4.0258933e-06 -2.4759125e-06 -6.5646935e-06 -13.49179 0 Loop time of 7.58948 on 1 procs for 786 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4917868603 -13.4917904663 -13.4917904663 Force two-norm initial, final = 0.00902327 5.10028e-08 Force max component initial, final = 0.00788337 2.1274e-08 Final line search alpha, max atom move = 0.5 1.0637e-08 Iterations, force evaluations = 786 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3454 | 7.3454 | 7.3454 | 0.0 | 96.78 Neigh | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 0.02 Comm | 0.077344 | 0.077344 | 0.077344 | 0.0 | 1.02 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.03 Other | | 0.1628 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 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 : 45095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45095 -13.492402 -13.492402 -0.95694513 0.74489103 -1.0888492 -2.5268773 -13.492402 0 45100 -13.492404 -13.492404 0.85525041 1.1277488 2.6972226 -1.2592201 -13.492404 0 45200 -13.492406 -13.492406 -0.0055307917 0.040575583 -0.020609885 -0.036558073 -13.492406 0 45300 -13.492406 -13.492406 -0.020497641 -0.03844559 -0.023071712 2.4379114e-05 -13.492406 0 45400 -13.492406 -13.492406 -0.0018085441 -0.0020980238 0.00097024311 -0.0042978517 -13.492406 0 45500 -13.492406 -13.492406 -0.0020806583 0.0017108777 -0.00099666394 -0.0069561886 -13.492406 0 45600 -13.492406 -13.492406 -0.0020473087 -0.0019294591 -0.0004368413 -0.0037756258 -13.492406 0 45700 -13.492406 -13.492406 -0.00015496488 -0.00037062473 0.00023449138 -0.00032876128 -13.492406 0 45800 -13.492406 -13.492406 -4.0756421e-08 -2.7292207e-05 3.0196155e-05 -3.0262176e-06 -13.492406 0 45801 -13.492406 -13.492406 -4.0756421e-08 -2.7292207e-05 3.0196155e-05 -3.0262176e-06 -13.492406 0 Loop time of 7.86952 on 1 procs for 706 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4924017968 -13.4924056961 -13.4924056961 Force two-norm initial, final = 0.00939765 3.42274e-07 Force max component initial, final = 0.00818849 9.78501e-08 Final line search alpha, max atom move = 0.5 4.89251e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5869 | 7.5869 | 7.5869 | 0.0 | 96.41 Neigh | 0.002449 | 0.002449 | 0.002449 | 0.0 | 0.03 Comm | 0.086879 | 0.086879 | 0.086879 | 0.0 | 1.10 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 0.02 Other | | 0.1911 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 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 : 45801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45801 -13.493039 -13.493039 -0.99075814 0.78454734 -1.1410717 -2.6157501 -13.493039 0 45900 -13.493043 -13.493043 0.017687195 0.026687279 0.033737531 -0.0073632237 -13.493043 0 46000 -13.493043 -13.493043 0.00072181201 0.00096881173 0.00071205687 0.00048456743 -13.493043 0 46100 -13.493043 -13.493043 0.00015039157 0.001053034 0.00018838947 -0.00079024872 -13.493043 0 46156 -13.493043 -13.493043 -1.1910746e-07 -1.0952925e-06 -2.756417e-07 1.0136119e-06 -13.493043 0 Loop time of 3.41352 on 1 procs for 355 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4930391277 -13.4930433165 -13.4930433165 Force two-norm initial, final = 0.00975654 2.92287e-07 Force max component initial, final = 0.00847623 6.90513e-08 Final line search alpha, max atom move = 0.5 3.45256e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2846 | 3.2846 | 3.2846 | 0.0 | 96.22 Neigh | 0.0021608 | 0.0021608 | 0.0021608 | 0.0 | 0.06 Comm | 0.05147 | 0.05147 | 0.05147 | 0.0 | 1.51 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.03 Other | | 0.07431 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 46156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46156 -13.493698 -13.493698 -1.0223792 0.82471485 -1.1930645 -2.698788 -13.493698 0 46200 -13.493702 -13.493702 -0.011665424 -0.026427498 -0.017196384 0.0086276111 -13.493702 0 46300 -13.493702 -13.493702 0.00042057387 0.00057306988 -0.00097261759 0.0016612693 -13.493702 0 46400 -13.493702 -13.493702 0.006205133 0.0085116394 0.0069854776 0.0031182821 -13.493702 0 46500 -13.493702 -13.493702 0.00017418742 -0.00064895323 0.00063163381 0.00053988168 -13.493702 0 46531 -13.493702 -13.493702 4.0731684e-05 4.7273424e-06 -5.8717481e-06 0.00012333946 -13.493702 0 Loop time of 4.17481 on 1 procs for 375 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4936975263 -13.4937019962 -13.4937019962 Force two-norm initial, final = 0.0100988 6.78989e-07 Force max component initial, final = 0.00874504 3.99666e-07 Final line search alpha, max atom move = 0.5 1.99833e-07 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0476 | 4.0476 | 4.0476 | 0.0 | 96.95 Neigh | 0.0018768 | 0.0018768 | 0.0018768 | 0.0 | 0.04 Comm | 0.024028 | 0.024028 | 0.024028 | 0.0 | 0.58 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.02 Other | | 0.1003 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 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 : 46531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46531 -13.494376 -13.494376 -1.0515603 0.86533838 -1.2446717 -2.7753476 -13.494376 0 46600 -13.49438 -13.49438 0.024020948 0.040530555 0.0093185054 0.022213783 -13.49438 0 46700 -13.49438 -13.49438 0.002646059 0.0059058725 0.001356461 0.00067584352 -13.49438 0 46800 -13.49438 -13.49438 -0.00013154327 -0.0001880318 -0.00048866405 0.00028206602 -13.49438 0 46896 -13.49438 -13.49438 -4.2338229e-06 -4.9327358e-06 -6.252807e-06 -1.515926e-06 -13.49438 0 Loop time of 3.52681 on 1 procs for 365 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 = -13.494375528 -13.4943802664 -13.4943802664 Force two-norm initial, final = 0.0104224 2.7537e-08 Force max component initial, final = 0.00899282 2.02602e-08 Final line search alpha, max atom move = 1 2.02602e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3712 | 3.3712 | 3.3712 | 0.0 | 95.59 Neigh | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.05 Comm | 0.049063 | 0.049063 | 0.049063 | 0.0 | 1.39 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.02 Other | | 0.1038 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 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 : 46896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46896 -13.495072 -13.495072 -1.0782079 0.90643184 -1.2958316 -2.8452239 -13.495072 0 46900 -13.495073 -13.495073 -2.0767934 -2.8353343 0.70171166 -4.0967575 -13.495073 0 47000 -13.495076 -13.495076 -0.00075082142 0.00040871812 -0.0043520972 0.0016909148 -13.495076 0 47100 -13.495076 -13.495076 0.016757013 0.012595717 0.0032933175 0.034382006 -13.495076 0 47200 -13.495077 -13.495077 0.017934358 0.036050823 0.022537262 -0.0047850121 -13.495077 0 47300 -13.495077 -13.495077 -0.0016297234 -0.00044122886 -0.0035061777 -0.00094176368 -13.495077 0 47400 -13.495077 -13.495077 -0.00042553559 -0.00046252829 -0.00036586597 -0.00044821252 -13.495077 0 47500 -13.495077 -13.495077 -8.2111051e-05 0.00021701708 -0.00015207215 -0.00031127808 -13.495077 0 47522 -13.495077 -13.495077 9.9359474e-05 0.000461914 0.0013581578 -0.0015219934 -13.495077 0 Loop time of 7.03484 on 1 procs for 626 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 = -13.4950715181 -13.4950765096 -13.4950765096 Force two-norm initial, final = 0.0107268 6.79409e-06 Force max component initial, final = 0.00921893 4.93151e-06 Final line search alpha, max atom move = 1 4.93151e-06 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7596 | 6.7596 | 6.7596 | 0.0 | 96.09 Neigh | 0.0033731 | 0.0033731 | 0.0033731 | 0.0 | 0.05 Comm | 0.055022 | 0.055022 | 0.055022 | 0.0 | 0.78 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.02 Other | | 0.2149 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 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 : 47522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47522 -13.495784 -13.495784 -1.1018519 0.94849215 -1.3450919 -2.908956 -13.495784 0 47600 -13.495789 -13.495789 0.024665381 0.044919083 0.059254159 -0.030177099 -13.495789 0 47700 -13.495789 -13.495789 0.0010168566 0.011699274 -0.0084886394 -0.00016006448 -13.495789 0 47800 -13.495789 -13.495789 0.0038974654 0.0017401789 0.0032391673 0.0067130499 -13.495789 0 47842 -13.495789 -13.495789 -0.0004610439 -0.00059982268 0.00014714999 -0.00093045901 -13.495789 0 Loop time of 4.60488 on 1 procs for 320 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 = -13.4957837218 -13.4957889487 -13.4957889487 Force two-norm initial, final = 0.0110122 4.003e-06 Force max component initial, final = 0.00942511 3.01474e-06 Final line search alpha, max atom move = 1 3.01474e-06 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4289 | 4.4289 | 4.4289 | 0.0 | 96.18 Neigh | 0.0041647 | 0.0041647 | 0.0041647 | 0.0 | 0.09 Comm | 0.067028 | 0.067028 | 0.067028 | 0.0 | 1.46 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.02 Other | | 0.1037 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 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 : 47842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47842 -13.49651 -13.49651 -1.1230664 0.98952733 -1.3963073 -2.9624192 -13.49651 0 47900 -13.496516 -13.496516 0.043802024 0.027494126 0.058923866 0.044988081 -13.496516 0 48000 -13.496516 -13.496516 0.0060578332 -0.0014417589 -0.002871184 0.022486443 -13.496516 0 48100 -13.496516 -13.496516 0.00039645504 0.00069004418 0.00035086709 0.00014845385 -13.496516 0 48200 -13.496516 -13.496516 -1.4978036e-07 -1.3925534e-05 1.6189406e-05 -2.7132129e-06 -13.496516 0 48205 -13.496516 -13.496516 -2.0317258e-07 -4.0889275e-07 9.3677844e-08 -2.9430282e-07 -13.496516 0 Loop time of 4.67699 on 1 procs for 363 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.496510202 -13.4965156353 -13.4965156353 Force two-norm initial, final = 0.0112705 5.11218e-09 Force max component initial, final = 0.009598 1.32471e-09 Final line search alpha, max atom move = 0.5 6.62353e-10 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4942 | 4.4942 | 4.4942 | 0.0 | 96.09 Neigh | 0.020363 | 0.020363 | 0.020363 | 0.0 | 0.44 Comm | 0.05007 | 0.05007 | 0.05007 | 0.0 | 1.07 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.02 Other | | 0.1113 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 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 : 48205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48205 -13.497249 -13.497249 -1.1398804 1.0327041 -1.4456957 -3.0066495 -13.497249 0 48300 -13.497254 -13.497254 0.00071591399 0.048942446 -0.013281767 -0.033512937 -13.497254 0 48400 -13.497254 -13.497254 0.00079648159 0.0031299079 -0.0015576337 0.00081717049 -13.497254 0 48500 -13.497254 -13.497254 0.0019015735 -0.00027838647 0.0038020609 0.0021810462 -13.497254 0 48566 -13.497254 -13.497254 5.7311309e-07 5.3599814e-07 7.7548508e-07 4.0785605e-07 -13.497254 0 Loop time of 3.07401 on 1 procs for 361 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4972488168 -13.4972544374 -13.4972544374 Force two-norm initial, final = 0.0115028 6.72333e-08 Force max component initial, final = 0.00974096 1.66251e-08 Final line search alpha, max atom move = 0.5 8.31257e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9496 | 2.9496 | 2.9496 | 0.0 | 95.95 Neigh | 0.0048802 | 0.0048802 | 0.0048802 | 0.0 | 0.16 Comm | 0.024741 | 0.024741 | 0.024741 | 0.0 | 0.80 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.03 Other | | 0.09385 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 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 : 48566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48566 -13.497997 -13.497997 -1.1535129 1.0757715 -1.4940731 -3.0422371 -13.497997 0 48600 -13.498003 -13.498003 -0.037278544 -0.012709545 -0.025448635 -0.073677452 -13.498003 0 48700 -13.498003 -13.498003 -0.0049118717 0.025474362 -0.034174033 -0.0060359441 -13.498003 0 48800 -13.498003 -13.498003 0.0047019267 -0.016506993 0.021921445 0.0086913283 -13.498003 0 48900 -13.498003 -13.498003 0.0087907203 0.011639247 0.013229254 0.0015036602 -13.498003 0 49000 -13.498003 -13.498003 -0.0040064914 -0.0049478646 -0.0045652152 -0.0025063945 -13.498003 0 49100 -13.498003 -13.498003 -1.0589722e-06 4.4736242e-07 -1.3510254e-06 -2.2732535e-06 -13.498003 0 49200 -13.498003 -13.498003 2.2008385e-07 1.5961715e-07 3.9559234e-07 1.0504204e-07 -13.498003 0 49205 -13.498003 -13.498003 -2.6963146e-07 -4.2197325e-07 -2.8652521e-07 -1.0039592e-07 -13.498003 0 Loop time of 7.76289 on 1 procs for 639 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 = -13.4979972566 -13.4980030289 -13.4980030289 Force two-norm initial, final = 0.01171 1.69258e-09 Force max component initial, final = 0.0098559 1.36698e-09 Final line search alpha, max atom move = 1 1.36698e-09 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.175 | 7.175 | 7.175 | 0.0 | 92.43 Neigh | 0.0048902 | 0.0048902 | 0.0048902 | 0.0 | 0.06 Comm | 0.14283 | 0.14283 | 0.14283 | 0.0 | 1.84 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.035472 | 0.035472 | 0.035472 | 0.0 | 0.46 Other | | 0.4044 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 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 : 49205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49205 -13.498753 -13.498753 -1.1632054 1.1193059 -1.5414436 -3.0674784 -13.498753 0 49300 -13.498759 -13.498759 -0.011449065 -0.061894036 0.029278243 -0.0017314035 -13.498759 0 49400 -13.498759 -13.498759 -0.0098828206 -0.01513458 -0.0032882289 -0.011225653 -13.498759 0 49500 -13.498759 -13.498759 -0.0014394465 -0.0016660988 -0.00083077886 -0.0018214618 -13.498759 0 49570 -13.498759 -13.498759 4.7841174e-07 -1.0046758e-05 1.8272327e-05 -6.7903338e-06 -13.498759 0 Loop time of 3.87398 on 1 procs for 365 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4987529902 -13.4987588773 -13.4987588773 Force two-norm initial, final = 0.0118882 3.50456e-07 Force max component initial, final = 0.00993732 6.18777e-08 Final line search alpha, max atom move = 0.5 3.09389e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7467 | 3.7467 | 3.7467 | 0.0 | 96.72 Neigh | 0.0036643 | 0.0036643 | 0.0036643 | 0.0 | 0.09 Comm | 0.020384 | 0.020384 | 0.020384 | 0.0 | 0.53 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.02 Other | | 0.1025 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 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 : 49570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49570 -13.499513 -13.499513 -1.1686406 1.1632717 -1.5876265 -3.081567 -13.499513 0 49600 -13.499519 -13.499519 0.072208227 0.060023438 0.0084249712 0.14817627 -13.499519 0 49700 -13.499519 -13.499519 -0.028174959 0.030821578 -0.060087313 -0.055259143 -13.499519 0 49800 -13.499519 -13.499519 -0.024985638 -0.016229766 -0.051342113 -0.0073850343 -13.499519 0 49900 -13.499519 -13.499519 0.0027361192 -0.0014191556 0.0050196523 0.0046078611 -13.499519 0 50000 -13.499519 -13.499519 0.00042394036 0.00078863991 0.00074415288 -0.00026097171 -13.499519 0 50051 -13.499519 -13.499519 -0.0012351085 0.00016252449 -0.00015104801 -0.0037168021 -13.499519 0 Loop time of 4.5996 on 1 procs for 481 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4995132694 -13.4995192332 -13.4995192332 Force two-norm initial, final = 0.0120354 1.21323e-05 Force max component initial, final = 0.0099826 1.20405e-05 Final line search alpha, max atom move = 1 1.20405e-05 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4276 | 4.4276 | 4.4276 | 0.0 | 96.26 Neigh | 0.0040641 | 0.0040641 | 0.0040641 | 0.0 | 0.09 Comm | 0.027728 | 0.027728 | 0.027728 | 0.0 | 0.60 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.02 Other | | 0.1391 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 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 : 50051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50051 -13.500275 -13.500275 -1.1707399 1.2078331 -1.6326721 -3.0873807 -13.500275 0 50100 -13.500281 -13.500281 -0.0090502623 -0.046216524 0.036006749 -0.016941012 -13.500281 0 50200 -13.500281 -13.500281 0.027457426 0.014501128 0.043102005 0.024769144 -13.500281 0 50300 -13.500281 -13.500281 0.0015136059 0.019431816 -0.0045681419 -0.010322857 -13.500281 0 50400 -13.500281 -13.500281 -0.00088149301 -0.0013051504 4.8950369e-05 -0.001388279 -13.500281 0 50500 -13.500281 -13.500281 3.5734859e-05 0.00040010658 0.00026579576 -0.00055869777 -13.500281 0 50600 -13.500281 -13.500281 5.0914288e-06 -5.7769773e-06 1.244527e-05 8.6059939e-06 -13.500281 0 50700 -13.500281 -13.500281 -2.6990001e-08 -3.2761431e-08 -2.5496995e-08 -2.2711576e-08 -13.500281 0 50800 -13.500281 -13.500281 -9.7122378e-10 -7.0132319e-10 -1.0051778e-09 -1.2071703e-09 -13.500281 0 50812 -13.500281 -13.500281 2.0423962e-09 3.2861527e-09 1.8298093e-09 1.0112267e-09 -13.500281 0 Loop time of 7.09713 on 1 procs for 761 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 = -13.5002751265 -13.5002811204 -13.5002811204 Force two-norm initial, final = 0.0121599 1.2747e-11 Force max component initial, final = 0.0100011 1.06443e-11 Final line search alpha, max atom move = 1 1.06443e-11 Iterations, force evaluations = 761 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.874 | 6.874 | 6.874 | 0.0 | 96.86 Neigh | 0.003371 | 0.003371 | 0.003371 | 0.0 | 0.05 Comm | 0.071844 | 0.071844 | 0.071844 | 0.0 | 1.01 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.02 Other | | 0.1461 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 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 : 50812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50812 -13.501035 -13.501035 -1.1654628 1.2524291 -1.6758922 -3.0729254 -13.501035 0 50900 -13.501041 -13.501041 -0.0098581093 -0.0098075408 -0.013881454 -0.0058853335 -13.501041 0 51000 -13.501041 -13.501041 0.0016062721 0.00086547622 -5.1545368e-05 0.0040048854 -13.501041 0 51100 -13.501041 -13.501041 8.0682084e-05 -0.0013977393 0.0051989234 -0.0035591379 -13.501041 0 51194 -13.501041 -13.501041 1.4541954e-05 1.2753529e-05 2.8888889e-05 1.9834445e-06 -13.501041 0 Loop time of 4.3063 on 1 procs for 382 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5010353539 -13.5010413264 -13.5010413264 Force two-norm initial, final = 0.0122291 1.84104e-07 Force max component initial, final = 0.00995388 9.3576e-08 Final line search alpha, max atom move = 0.5 4.6788e-08 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1355 | 4.1355 | 4.1355 | 0.0 | 96.03 Neigh | 0.034681 | 0.034681 | 0.034681 | 0.0 | 0.81 Comm | 0.036548 | 0.036548 | 0.036548 | 0.0 | 0.85 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.02 Other | | 0.09863 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 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 : 51194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51194 -13.50179 -13.50179 -1.1561497 1.2975046 -1.7175219 -3.0484318 -13.50179 0 51200 -13.501795 -13.501795 -0.51038395 -0.46400696 -0.84396894 -0.22317595 -13.501795 0 51300 -13.501796 -13.501796 -0.0064501926 -0.0099637589 -0.012125071 0.0027382522 -13.501796 0 51400 -13.501796 -13.501796 -0.0026280792 -0.00024858036 -0.0061457135 -0.0014899438 -13.501796 0 51500 -13.501796 -13.501796 -0.0042107224 -0.0043447342 -0.0016101765 -0.0066772564 -13.501796 0 51600 -13.501796 -13.501796 0.0013751669 0.0013231516 -0.00071238119 0.0035147304 -13.501796 0 51700 -13.501796 -13.501796 3.5656712e-05 3.6971714e-05 7.1465536e-05 -1.4671143e-06 -13.501796 0 51800 -13.501796 -13.501796 -6.016958e-06 -6.7986476e-06 -2.3208257e-06 -8.9314007e-06 -13.501796 0 51900 -13.501796 -13.501796 1.2000088e-09 1.5574296e-09 6.6774017e-11 1.9758229e-09 -13.501796 0 Loop time of 7.22181 on 1 procs for 706 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5017904946 -13.501796396 -13.501796396 Force two-norm initial, final = 0.0122717 1.1619e-09 Force max component initial, final = 0.00987419 2.33316e-10 Final line search alpha, max atom move = 0.5 1.16658e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9927 | 6.9927 | 6.9927 | 0.0 | 96.83 Neigh | 0.003912 | 0.003912 | 0.003912 | 0.0 | 0.05 Comm | 0.075051 | 0.075051 | 0.075051 | 0.0 | 1.04 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.02 Other | | 0.1485 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 51900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51900 -13.502537 -13.502537 -1.1412591 1.3427867 -1.7572861 -3.0092779 -13.502537 0 52000 -13.502542 -13.502542 0.15997533 0.32991773 0.17100516 -0.020996915 -13.502542 0 52100 -13.502543 -13.502543 -0.0065010846 0.016203196 -0.027200786 -0.0085056637 -13.502543 0 52200 -13.502543 -13.502543 0.00054842539 0.0038330689 -0.0019943654 -0.0001934273 -13.502543 0 52300 -13.502543 -13.502543 -0.0054921697 -0.0060900918 -0.0035432297 -0.0068431877 -13.502543 0 52400 -13.502543 -13.502543 -0.00071239007 -0.0035564279 -0.00024941955 0.0016686772 -13.502543 0 52500 -13.502543 -13.502543 0.0045439265 0.0046307373 0.0032651503 0.005735892 -13.502543 0 52600 -13.502543 -13.502543 0.00011032228 0.00052774632 3.0295716e-05 -0.00022707519 -13.502543 0 52606 -13.502543 -13.502543 -2.159549e-06 -1.3549273e-06 -4.8946777e-06 -2.2904198e-07 -13.502543 0 Loop time of 5.41985 on 1 procs for 706 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5025368483 -13.5025426257 -13.5025426257 Force two-norm initial, final = 0.0122758 4.93459e-07 Force max component initial, final = 0.00974702 9.65855e-08 Final line search alpha, max atom move = 0.5 4.82928e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2507 | 5.2507 | 5.2507 | 0.0 | 96.88 Neigh | 0.0033147 | 0.0033147 | 0.0033147 | 0.0 | 0.06 Comm | 0.041211 | 0.041211 | 0.041211 | 0.0 | 0.76 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.03 Other | | 0.1229 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 52606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52606 -13.50327 -13.50327 -1.1203966 1.3882238 -1.7948778 -2.9545356 -13.50327 0 52700 -13.503276 -13.503276 -0.025518613 -0.035115576 -0.029862399 -0.011577865 -13.503276 0 52800 -13.503276 -13.503276 0.0030045945 0.0011939515 0.0027293209 0.005090511 -13.503276 0 52900 -13.503276 -13.503276 -0.0001537618 -1.7421428e-05 0.0001732025 -0.00061706648 -13.503276 0 52961 -13.503276 -13.503276 -1.6991849e-06 -3.7722661e-06 -1.5589125e-06 2.3362372e-07 -13.503276 0 Loop time of 3.64098 on 1 procs for 355 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5032704629 -13.5032760618 -13.5032760618 Force two-norm initial, final = 0.0122399 3.95531e-07 Force max component initial, final = 0.00956937 8.93864e-08 Final line search alpha, max atom move = 0.5 4.46932e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5511 | 3.5511 | 3.5511 | 0.0 | 97.53 Neigh | 0.0037091 | 0.0037091 | 0.0037091 | 0.0 | 0.10 Comm | 0.022349 | 0.022349 | 0.022349 | 0.0 | 0.61 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.02 Other | | 0.06292 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 52961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52961 -13.503987 -13.503987 -1.0932292 1.4337087 -1.8300908 -2.8833054 -13.503987 0 53000 -13.503992 -13.503992 -0.1757114 -0.36191023 -0.19628135 0.031057384 -13.503992 0 53100 -13.503992 -13.503992 -0.027114729 -0.047759734 -0.030041936 -0.0035425173 -13.503992 0 53200 -13.503992 -13.503992 -0.001509966 -0.0015546059 0.0029776141 -0.0059529063 -13.503992 0 53300 -13.503993 -13.503993 0.004820838 0.013903446 0.0040466508 -0.0034875832 -13.503993 0 53356 -13.503993 -13.503993 -0.00032270119 8.3690719e-05 -0.00086235209 -0.00018944221 -13.503993 0 Loop time of 4.54188 on 1 procs for 395 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 = -13.5039871421 -13.5039925007 -13.5039925007 Force two-norm initial, final = 0.0121629 3.40836e-06 Force max component initial, final = 0.00933835 2.79293e-06 Final line search alpha, max atom move = 1 2.79293e-06 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4169 | 4.4169 | 4.4169 | 0.0 | 97.25 Neigh | 0.0039129 | 0.0039129 | 0.0039129 | 0.0 | 0.09 Comm | 0.024653 | 0.024653 | 0.024653 | 0.0 | 0.54 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.02 Other | | 0.09535 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 53356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53356 -13.504682 -13.504682 -1.0597249 1.47919 -1.8635264 -2.7948382 -13.504682 0 53400 -13.504687 -13.504687 0.39086723 0.65976169 0.26656979 0.2462702 -13.504687 0 53500 -13.504688 -13.504688 0.023650075 0.029773128 0.060908971 -0.019731876 -13.504688 0 53600 -13.504688 -13.504688 0.010254819 0.026106684 0.010564029 -0.0059062571 -13.504688 0 53700 -13.504688 -13.504688 -0.0026613993 0.0055031355 -0.015629682 0.002142349 -13.504688 0 53800 -13.504688 -13.504688 0.00026284389 0.0015242259 0.00072570795 -0.0014614022 -13.504688 0 53900 -13.504688 -13.504688 -5.3948306e-06 9.6396315e-05 -1.0408607e-05 -0.0001021722 -13.504688 0 54000 -13.504688 -13.504688 3.0400047e-05 2.9735046e-05 9.1235332e-05 -2.9770237e-05 -13.504688 0 54084 -13.504688 -13.504688 -8.1607761e-07 -8.8147123e-07 -1.0996959e-06 -4.670657e-07 -13.504688 0 Loop time of 6.22468 on 1 procs for 728 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5046824289 -13.5046876087 -13.5046876087 Force two-norm initial, final = 0.0120461 5.82085e-09 Force max component initial, final = 0.00905152 3.56148e-09 Final line search alpha, max atom move = 0.5 1.78074e-09 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0429 | 6.0429 | 6.0429 | 0.0 | 97.08 Neigh | 0.0047929 | 0.0047929 | 0.0047929 | 0.0 | 0.08 Comm | 0.0438 | 0.0438 | 0.0438 | 0.0 | 0.70 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.001689 | 0.001689 | 0.001689 | 0.0 | 0.03 Other | | 0.1312 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 54084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54084 -13.505354 -13.505354 -1.0205361 1.5260166 -1.8942067 -2.6934182 -13.505354 0 54100 -13.505358 -13.505358 -0.039791763 0.037457057 0.07316663 -0.22999898 -13.505358 0 54200 -13.505359 -13.505359 -0.12331076 -0.11422745 -0.17193025 -0.083774564 -13.505359 0 54300 -13.505359 -13.505359 -0.0010296388 0.0043928789 -0.014873133 0.0073913381 -13.505359 0 54400 -13.505359 -13.505359 0.0039874428 0.005760613 0.0027200355 0.00348168 -13.505359 0 54500 -13.505359 -13.505359 0.00094395242 0.00051739529 -8.816821e-05 0.0024026302 -13.505359 0 54600 -13.505359 -13.505359 -0.00019516993 -0.00059380907 -0.00011348349 0.00012178278 -13.505359 0 54700 -13.505359 -13.505359 2.2422102e-06 -2.5090385e-06 6.3457893e-06 2.8898799e-06 -13.505359 0 54790 -13.505359 -13.505359 -2.3254591e-09 2.9391707e-08 -1.2375268e-08 -2.3992816e-08 -13.505359 0 Loop time of 6.08233 on 1 procs for 706 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5053541415 -13.5053588699 -13.5053588699 Force two-norm initial, final = 0.0119026 3.40562e-09 Force max component initial, final = 0.0087227 7.08018e-10 Final line search alpha, max atom move = 0.5 3.54009e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9034 | 5.9034 | 5.9034 | 0.0 | 97.06 Neigh | 0.0037577 | 0.0037577 | 0.0037577 | 0.0 | 0.06 Comm | 0.040239 | 0.040239 | 0.040239 | 0.0 | 0.66 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.02 Other | | 0.1334 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 54790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54790 -13.505995 -13.505995 -0.97239813 1.5708203 -1.9207601 -2.5672546 -13.505995 0 54800 -13.505998 -13.505998 -0.12763068 0.15712892 -0.72683503 0.18681406 -13.505998 0 54900 -13.505999 -13.505999 -0.0081850098 -0.041651122 -0.010012335 0.027108427 -13.505999 0 55000 -13.505999 -13.505999 0.0080919213 0.020572784 -0.0080298744 0.011732855 -13.505999 0 55100 -13.505999 -13.505999 0.0030890587 0.0070381396 0.00032497252 0.001904064 -13.505999 0 55151 -13.505999 -13.505999 4.7319059e-06 -3.6866009e-05 2.6713901e-06 4.8390337e-05 -13.505999 0 Loop time of 2.75705 on 1 procs for 361 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5059947497 -13.5059990823 -13.5059990823 Force two-norm initial, final = 0.0117006 3.01985e-06 Force max component initial, final = 0.00831386 5.4619e-07 Final line search alpha, max atom move = 0.5 2.73095e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6598 | 2.6598 | 2.6598 | 0.0 | 96.47 Neigh | 0.0044219 | 0.0044219 | 0.0044219 | 0.0 | 0.16 Comm | 0.035461 | 0.035461 | 0.035461 | 0.0 | 1.29 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.03 Other | | 0.05647 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 55151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55151 -13.506599 -13.506599 -0.91667238 1.6149777 -1.9438752 -2.4211196 -13.506599 0 55200 -13.506603 -13.506603 0.24207656 0.19994088 0.10031707 0.42597173 -13.506603 0 55300 -13.506603 -13.506603 -0.0050257739 -0.0020276462 -0.0090991874 -0.003950488 -13.506603 0 55400 -13.506603 -13.506603 -0.00015884976 0.00023651022 -0.00016352223 -0.00054953727 -13.506603 0 55500 -13.506603 -13.506603 9.659224e-07 -4.7812678e-06 7.3357709e-06 3.4326408e-07 -13.506603 0 55600 -13.506603 -13.506603 6.0349378e-07 1.381906e-05 9.7786399e-06 -2.1787218e-05 -13.506603 0 55700 -13.506603 -13.506603 -1.323465e-06 -2.4484557e-06 -2.0339556e-06 5.120163e-07 -13.506603 0 55773 -13.506603 -13.506603 9.6355542e-07 2.7427564e-07 4.4865889e-07 2.1677317e-06 -13.506603 0 Loop time of 6.62019 on 1 procs for 622 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5065992454 -13.50660314 -13.50660314 Force two-norm initial, final = 0.0114593 7.40217e-09 Force max component initial, final = 0.00784039 7.01989e-09 Final line search alpha, max atom move = 1 7.01989e-09 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4327 | 6.4327 | 6.4327 | 0.0 | 97.17 Neigh | 0.0033627 | 0.0033627 | 0.0033627 | 0.0 | 0.05 Comm | 0.052647 | 0.052647 | 0.052647 | 0.0 | 0.80 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.02 Other | | 0.1302 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 55773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55773 -13.507162 -13.507162 -0.85312988 1.6583795 -1.9632911 -2.254478 -13.507162 0 55800 -13.507165 -13.507165 0.0055129369 0.0099963342 -0.035042807 0.041585283 -13.507165 0 55900 -13.507166 -13.507166 -0.0084031622 -0.0059051966 -0.00611064 -0.01319365 -13.507166 0 56000 -13.507166 -13.507166 -0.0025172319 -0.0005886758 -0.004393721 -0.0025692988 -13.507166 0 56100 -13.507166 -13.507166 -0.0011857345 -0.0029044418 -0.00050424285 -0.00014851895 -13.507166 0 56128 -13.507166 -13.507166 -1.272031e-07 3.3334853e-06 -4.8613713e-06 1.1462767e-06 -13.507166 0 Loop time of 2.97163 on 1 procs for 355 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5071623448 -13.5071657664 -13.5071657664 Force two-norm initial, final = 0.0111824 4.26827e-07 Force max component initial, final = 0.00730055 9.65643e-08 Final line search alpha, max atom move = 0.5 4.82821e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8712 | 2.8712 | 2.8712 | 0.0 | 96.62 Neigh | 0.0024252 | 0.0024252 | 0.0024252 | 0.0 | 0.08 Comm | 0.03378 | 0.03378 | 0.03378 | 0.0 | 1.14 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.02 Other | | 0.06334 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 56128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56128 -13.507679 -13.507679 -0.78156427 1.7006649 -1.9787379 -2.0666198 -13.507679 0 56200 -13.507682 -13.507682 -0.0038420848 -0.00038782809 -0.021269203 0.010130777 -13.507682 0 56300 -13.507682 -13.507682 -0.0022881603 -0.0034590053 -0.0045550365 0.0011495608 -13.507682 0 56400 -13.507682 -13.507682 -0.0014902271 -0.00048805605 -0.0047077911 0.00072516593 -13.507682 0 56493 -13.507682 -13.507682 1.1447245e-07 2.8133198e-07 5.0745875e-08 1.1339504e-08 -13.507682 0 Loop time of 2.89524 on 1 procs for 365 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5076786238 -13.5076815494 -13.5076815494 Force two-norm initial, final = 0.0108748 1.89854e-08 Force max component initial, final = 0.00669204 4.32676e-09 Final line search alpha, max atom move = 0.5 2.16338e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7984 | 2.7984 | 2.7984 | 0.0 | 96.66 Neigh | 0.0039849 | 0.0039849 | 0.0039849 | 0.0 | 0.14 Comm | 0.018999 | 0.018999 | 0.018999 | 0.0 | 0.66 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.02 Other | | 0.07314 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 56493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56493 -13.508143 -13.508143 -0.77264825 1.576106 -2.0261197 -1.867931 -13.508143 0 56500 -13.508145 -13.508145 0.09782768 0.041739337 0.093018225 0.15872548 -13.508145 0 56600 -13.508146 -13.508146 -0.0015532719 -0.0033581363 0.016855087 -0.018156766 -13.508146 0 56700 -13.508146 -13.508146 0.0013907087 0.0079757107 -0.012109705 0.0083061209 -13.508146 0 56800 -13.508146 -13.508146 0.00085103153 -0.00097845183 0.0041110458 -0.00057949936 -13.508146 0 56900 -13.508146 -13.508146 0.0022607345 0.0013084542 0.0048197489 0.00065400035 -13.508146 0 57000 -13.508146 -13.508146 -0.00079790806 -0.00069692527 -0.0010018704 -0.00069492853 -13.508146 0 57100 -13.508146 -13.508146 0.0009143434 0.0010501863 0.00045607987 0.001236764 -13.508146 0 57200 -13.508146 -13.508146 -0.0001376604 -0.00014445319 -0.00014677668 -0.00012175132 -13.508146 0 57250 -13.508146 -13.508146 3.490739e-06 2.9343962e-06 1.1370688e-05 -3.8328676e-06 -13.508146 0 Loop time of 5.69792 on 1 procs for 757 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5081432852 -13.5081457141 -13.5081457141 Force two-norm initial, final = 0.0103629 5.26102e-08 Force max component initial, final = 0.00656075 3.68198e-08 Final line search alpha, max atom move = 0.5 1.84099e-08 Iterations, force evaluations = 757 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4951 | 5.4951 | 5.4951 | 0.0 | 96.44 Neigh | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 0.03 Comm | 0.067519 | 0.067519 | 0.067519 | 0.0 | 1.18 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.03 Other | | 0.1316 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 57250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57250 -13.50855 -13.50855 -0.6144872 1.7796715 -1.997172 -1.6259611 -13.50855 0 57300 -13.508552 -13.508552 0.038929123 0.13803065 -0.0055210099 -0.015722273 -13.508552 0 57400 -13.508552 -13.508552 -0.0042191897 -0.0068078862 -0.0022040809 -0.0036456021 -13.508552 0 57500 -13.508552 -13.508552 0.00041286702 0.00057172607 -0.00020849578 0.00087537076 -13.508552 0 57600 -13.508552 -13.508552 9.4859536e-08 -1.2927051e-05 3.0598523e-05 -1.7386893e-05 -13.508552 0 57615 -13.508552 -13.508552 8.192024e-07 5.5112426e-07 8.7747277e-07 1.0290102e-06 -13.508552 0 Loop time of 3.66289 on 1 procs for 365 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5085503021 -13.5085522283 -13.5085522283 Force two-norm initial, final = 0.0102004 4.18822e-08 Force max component initial, final = 0.00646686 8.51492e-09 Final line search alpha, max atom move = 0.5 4.25746e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5075 | 3.5075 | 3.5075 | 0.0 | 95.76 Neigh | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.05 Comm | 0.035902 | 0.035902 | 0.035902 | 0.0 | 0.98 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.02 Other | | 0.1169 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 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 : 57615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57615 -13.508894 -13.508894 -0.51833642 1.816906 -1.9992282 -1.3726871 -13.508894 0 57700 -13.508895 -13.508895 -0.011242067 -0.0097870869 -0.015603037 -0.0083360768 -13.508895 0 57800 -13.508895 -13.508895 -0.010392649 -0.010236001 -0.010215817 -0.01072613 -13.508895 0 57900 -13.508895 -13.508895 -0.0068467678 -0.0072985256 -0.0058469419 -0.007394836 -13.508895 0 58000 -13.508895 -13.508895 0.0013442061 0.0014935616 0.0012939295 0.0012451271 -13.508895 0 58100 -13.508895 -13.508895 -0.00048365096 -0.00043052999 -0.00053818188 -0.00048224101 -13.508895 0 58200 -13.508895 -13.508895 0.00042434556 0.00039431854 0.00035073374 0.00052798439 -13.508895 0 58230 -13.508895 -13.508895 0.00013747316 0.00030190269 -0.00011944574 0.00022996253 -13.508895 0 Loop time of 6.28804 on 1 procs for 615 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 = -13.5088938693 -13.508895326 -13.508895326 Force two-norm initial, final = 0.00985897 1.3635e-06 Force max component initial, final = 0.0064734 9.77486e-07 Final line search alpha, max atom move = 1 9.77486e-07 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0824 | 6.0824 | 6.0824 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039128 | 0.039128 | 0.039128 | 0.0 | 0.62 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.02 Other | | 0.1649 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58230 -13.509169 -13.509169 -0.41394499 1.8520852 -1.9965072 -1.0974129 -13.509169 0 58300 -13.50917 -13.50917 -0.013573324 0.034654951 -0.033494751 -0.041880171 -13.50917 0 58400 -13.50917 -13.50917 -0.011591029 -0.022949187 -0.0018443756 -0.0099795243 -13.50917 0 58500 -13.50917 -13.50917 -0.0013134964 -0.0056611935 -0.0027031811 0.0044238853 -13.50917 0 58600 -13.50917 -13.50917 0.0021922845 0.001670268 0.0033102082 0.0015963772 -13.50917 0 58700 -13.50917 -13.50917 -0.00095489551 -0.00092273253 -0.0015085467 -0.00043340733 -13.50917 0 58800 -13.50917 -13.50917 0.00011117326 0.00012601613 6.4998307e-05 0.00014250535 -13.50917 0 58900 -13.50917 -13.50917 -2.8523311e-07 -2.5421295e-07 -2.955996e-07 -3.0588677e-07 -13.50917 0 59000 -13.50917 -13.50917 1.1178515e-07 3.0889058e-08 1.1283005e-07 1.9163634e-07 -13.50917 0 59098 -13.50917 -13.50917 -1.6859871e-10 -2.3492508e-10 -1.0547045e-10 -1.6540059e-10 -13.50917 0 Loop time of 8.08198 on 1 procs for 868 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5091685257 -13.5091695615 -13.5091695615 Force two-norm initial, final = 0.00953797 1.16862e-12 Force max component initial, final = 0.00646449 7.6062e-13 Final line search alpha, max atom move = 1 7.6062e-13 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8596 | 7.8596 | 7.8596 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053571 | 0.053571 | 0.053571 | 0.0 | 0.66 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0018806 | 0.0018806 | 0.0018806 | 0.0 | 0.02 Other | | 0.1666 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59098 -13.509369 -13.509369 -0.30193536 1.8839338 -1.9885112 -0.80122865 -13.509369 0 59100 -13.509369 -13.509369 -0.066023455 -0.014615086 -0.15132274 -0.032132542 -13.509369 0 59200 -13.50937 -13.50937 0.0048525681 -0.001409925 0.0089900766 0.0069775528 -13.50937 0 59300 -13.50937 -13.50937 0.0027016046 0.0053557926 -0.00018247673 0.002931498 -13.50937 0 59400 -13.50937 -13.50937 0.0043388511 -0.0028225048 0.0093259356 0.0065131224 -13.50937 0 59500 -13.50937 -13.50937 0.00039436734 9.6073232e-05 0.00066470282 0.00042232596 -13.50937 0 59600 -13.50937 -13.50937 -8.1164125e-05 -0.00023095596 8.4847307e-05 -9.7383726e-05 -13.50937 0 59700 -13.50937 -13.50937 -5.3337026e-07 1.3465288e-05 -3.7740868e-06 -1.1291312e-05 -13.50937 0 59800 -13.50937 -13.50937 -5.9993667e-07 -4.6300845e-07 -8.5754813e-07 -4.7925343e-07 -13.50937 0 59804 -13.50937 -13.50937 1.9838554e-10 1.4705313e-08 -1.5458989e-08 1.348832e-09 -13.50937 0 Loop time of 5.74341 on 1 procs for 706 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5093689592 -13.509369645 -13.509369645 Force two-norm initial, final = 0.00925801 4.17011e-09 Force max component initial, final = 0.00643852 8.01046e-10 Final line search alpha, max atom move = 0.5 4.00523e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5314 | 5.5314 | 5.5314 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06832 | 0.06832 | 0.06832 | 0.0 | 1.19 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.02 Other | | 0.1421 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59804 -13.50949 -13.50949 -0.18221079 1.9129647 -1.9754825 -0.48411456 -13.50949 0 59900 -13.509491 -13.509491 0.00092144296 -0.0006763134 0.0021806309 0.0012600114 -13.509491 0 60000 -13.509491 -13.509491 -2.8585682e-08 -0.0010651343 0.00042520393 0.00063984458 -13.509491 0 60100 -13.509491 -13.509491 -0.00012721789 -0.00019590205 -0.00010218208 -8.3569534e-05 -13.509491 0 60158 -13.509491 -13.509491 4.1840006e-08 -2.69534e-07 -2.0117943e-06 2.4068483e-06 -13.509491 0 Loop time of 4.05671 on 1 procs for 354 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5094900876 -13.5094905195 -13.5094905195 Force two-norm initial, final = 0.00904705 1.14455e-08 Force max component initial, final = 0.00639628 7.79299e-09 Final line search alpha, max atom move = 0.5 3.89649e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8911 | 3.8911 | 3.8911 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 0.94 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.02 Other | | 0.1266 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60158 -13.509527 -13.509527 -0.05533955 1.9384816 -1.957243 -0.14725729 -13.509527 0 60200 -13.509527 -13.509527 -0.020041734 -0.023218677 -0.0075522072 -0.029354319 -13.509527 0 60300 -13.509527 -13.509527 -3.7169731e-05 -0.00099109324 -0.0009021229 0.001781707 -13.509527 0 60400 -13.509527 -13.509527 8.906099e-05 0.00017029923 7.2011438e-05 2.4872299e-05 -13.509527 0 60484 -13.509527 -13.509527 8.1065544e-05 0.00020494161 0.00024761028 -0.00020935526 -13.509527 0 Loop time of 3.75542 on 1 procs for 326 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 = -13.5095271436 -13.5095274426 -13.5095274426 Force two-norm initial, final = 0.00893263 1.24878e-06 Force max component initial, final = 0.00633719 8.01751e-07 Final line search alpha, max atom move = 1 8.01751e-07 Iterations, force evaluations = 326 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6813 | 3.6813 | 3.6813 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 0.51 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.02 Other | | 0.05417 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60484 -13.509484 -13.509484 0.066116115 -1.9378434 1.9609779 0.17521388 -13.509484 0 60500 -13.509484 -13.509484 -0.0035587146 0.0013769963 -0.007274282 -0.0047788582 -13.509484 0 60600 -13.509484 -13.509484 0.003120134 0.0027483924 0.0044010849 0.0022109247 -13.509484 0 60656 -13.509484 -13.509484 2.8866652e-05 0.00026395036 -0.00011028096 -6.7069447e-05 -13.509484 0 Loop time of 1.98439 on 1 procs for 172 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5094838182 -13.5094841229 -13.5094841229 Force two-norm initial, final = 0.00894528 1.45649e-06 Force max component initial, final = 0.00634927 8.54662e-07 Final line search alpha, max atom move = 1 8.54662e-07 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9083 | 1.9083 | 1.9083 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031039 | 0.031039 | 0.031039 | 0.0 | 1.56 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.02 Other | | 0.04453 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60656 -13.509357 -13.509357 0.19278468 -1.9151806 1.9819514 0.51158332 -13.509357 0 60700 -13.509357 -13.509357 -0.0086372392 -0.016064703 -0.033066842 0.023219828 -13.509357 0 60800 -13.509357 -13.509357 0.0085366339 0.014016142 0.0055554096 0.0060383497 -13.509357 0 60900 -13.509357 -13.509357 -0.00047947588 -0.00090699479 -0.00025292816 -0.00027850468 -13.509357 0 61000 -13.509357 -13.509357 2.25825e-05 4.1394427e-05 -4.7878726e-05 7.4231799e-05 -13.509357 0 61019 -13.509357 -13.509357 -3.7301991e-06 -3.4309689e-06 5.3396017e-08 -7.8130246e-06 -13.509357 0 Loop time of 4.11702 on 1 procs for 363 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5093568096 -13.5093572581 -13.5093572581 Force two-norm initial, final = 0.00908329 1.95194e-07 Force max component initial, final = 0.00641719 3.66927e-08 Final line search alpha, max atom move = 0.5 1.83464e-08 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9603 | 3.9603 | 3.9603 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055025 | 0.055025 | 0.055025 | 0.0 | 1.34 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.013137 | 0.013137 | 0.013137 | 0.0 | 0.32 Other | | 0.08839 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61019 -13.509151 -13.509151 0.31262848 -1.8890578 1.9980313 0.82891194 -13.509151 0 61100 -13.509152 -13.509152 -0.0086130182 0.015285371 -0.018820315 -0.022304111 -13.509152 0 61200 -13.509152 -13.509152 -0.0076542152 -0.0016051633 0.0050007639 -0.026358246 -13.509152 0 61300 -13.509152 -13.509152 -0.0011475131 -0.0023266389 -0.0014284125 0.00031251196 -13.509152 0 61400 -13.509152 -13.509152 0.00019776516 0.00025103002 0.00056500075 -0.0002227353 -13.509152 0 61484 -13.509152 -13.509152 -7.5478503e-06 3.3737638e-05 1.1835934e-05 -6.8217123e-05 -13.509152 0 Loop time of 4.09536 on 1 procs for 465 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 = -13.5091509042 -13.5091516159 -13.5091516159 Force two-norm initial, final = 0.00931696 2.5003e-07 Force max component initial, final = 0.00646929 2.20875e-07 Final line search alpha, max atom move = 1 2.20875e-07 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.986 | 3.986 | 3.986 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 0.63 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.02 Other | | 0.08275 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61484 -13.508871 -13.508871 0.42516621 -1.8592306 2.0086799 1.1260494 -13.508871 0 61500 -13.508872 -13.508872 0.088181708 -0.21533247 0.42179589 0.058081705 -13.508872 0 61600 -13.508872 -13.508872 0.0012241178 0.0046615146 -0.0080077331 0.0070185718 -13.508872 0 61700 -13.508872 -13.508872 4.351347e-05 -0.00014353301 7.7018142e-06 0.00026637161 -13.508872 0 61800 -13.508872 -13.508872 -1.5468703e-05 -0.00011386964 -7.1495956e-05 0.00013895949 -13.508872 0 61839 -13.508872 -13.508872 -5.571041e-09 -8.5087287e-07 1.125159e-07 7.2164385e-07 -13.508872 0 Loop time of 3.00952 on 1 procs for 355 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5088712016 -13.5088722716 -13.5088722716 Force two-norm initial, final = 0.00961558 3.42772e-08 Force max component initial, final = 0.00650383 7.35123e-09 Final line search alpha, max atom move = 0.5 3.67562e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9228 | 2.9228 | 2.9228 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032346 | 0.032346 | 0.032346 | 0.0 | 1.07 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.02 Other | | 0.05353 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61839 -13.508523 -13.508523 0.53000401 -1.8264518 2.0140467 1.4024171 -13.508523 0 61900 -13.508525 -13.508525 -0.0021426334 -0.068604674 0.047159904 0.015016869 -13.508525 0 62000 -13.508525 -13.508525 0.0078036849 0.010936471 0.0037841514 0.0086904324 -13.508525 0 62100 -13.508525 -13.508525 0.00056880095 0.0010148036 -0.00064314626 0.0013347455 -13.508525 0 62200 -13.508525 -13.508525 6.0307649e-06 0.00023618528 5.0932472e-06 -0.00022318623 -13.508525 0 62300 -13.508525 -13.508525 -8.5388541e-07 -1.4593202e-06 8.5339849e-07 -1.9557345e-06 -13.508525 0 62400 -13.508525 -13.508525 -2.2074879e-07 -2.9278523e-07 -1.6864261e-07 -2.0081852e-07 -13.508525 0 62488 -13.508525 -13.508525 3.067223e-11 3.7067622e-11 3.7086628e-11 1.7862441e-11 -13.508525 0 Loop time of 7.62639 on 1 procs for 649 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5085230291 -13.5085245275 -13.5085245275 Force two-norm initial, final = 0.00995449 2.31028e-13 Force max component initial, final = 0.00652129 1.2008e-13 Final line search alpha, max atom move = 1 1.2008e-13 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4215 | 7.4215 | 7.4215 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039421 | 0.039421 | 0.039421 | 0.0 | 0.52 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.02 Other | | 0.1639 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62488 -13.508112 -13.508112 0.62685937 -1.7909914 2.0143003 1.6572692 -13.508112 0 62500 -13.508114 -13.508114 0.047099329 0.07116139 0.03167538 0.038461217 -13.508114 0 62600 -13.508114 -13.508114 -0.00055322659 0.0025749346 -0.0018283003 -0.0024063141 -13.508114 0 62627 -13.508114 -13.508114 0.00020454822 0.00035308605 0.0001506192 0.0001099394 -13.508114 0 Loop time of 2.02476 on 1 procs for 139 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5081118611 -13.5081138354 -13.5081138354 Force two-norm initial, final = 0.0103111 1.85322e-06 Force max component initial, final = 0.00652221 1.14335e-06 Final line search alpha, max atom move = 1 1.14335e-06 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9226 | 1.9226 | 1.9226 | 0.0 | 94.95 Neigh | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.08 Comm | 0.0090778 | 0.0090778 | 0.0090778 | 0.0 | 0.45 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.02 Other | | 0.09103 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 62627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62627 -13.507644 -13.507644 0.78595606 -1.5887211 2.0454787 1.9011107 -13.507644 0 62700 -13.507646 -13.507646 0.0032898877 0.0051419725 0.0034695821 0.0012581084 -13.507646 0 62800 -13.507646 -13.507646 0.00036398564 0.0015191784 0.0014126977 -0.0018399191 -13.507646 0 62899 -13.507646 -13.507646 -0.00028506824 -0.00038132757 -0.00039207924 -8.1797891e-05 -13.507646 0 Loop time of 2.59757 on 1 procs for 272 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 = -13.5076435562 -13.5076460336 -13.5076460336 Force two-norm initial, final = 0.0104884 1.83981e-06 Force max component initial, final = 0.00662329 1.26954e-06 Final line search alpha, max atom move = 1 1.26954e-06 Iterations, force evaluations = 272 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4718 | 2.4718 | 2.4718 | 0.0 | 95.16 Neigh | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 0.09 Comm | 0.01766 | 0.01766 | 0.01766 | 0.0 | 0.68 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.02 Other | | 0.1051 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 62899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62899 -13.507124 -13.507124 0.8655106 -1.6038753 2.0032489 2.1971583 -13.507124 0 62900 -13.507124 -13.507124 -0.78665546 -1.1167171 -0.42107328 -0.82217604 -13.507124 0 63000 -13.507127 -13.507127 -0.003840708 -0.0011225509 -0.0041764546 -0.0062231184 -13.507127 0 63022 -13.507127 -13.507127 0.0015721354 -0.00023375022 0.0023918124 0.0025583442 -13.507127 0 Loop time of 1.26064 on 1 procs for 123 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 = -13.5071241469 -13.5071272071 -13.5071272071 Force two-norm initial, final = 0.0110396 1.14102e-05 Force max component initial, final = 0.00711459 8.28409e-06 Final line search alpha, max atom move = 1 8.28409e-06 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2284 | 1.2284 | 1.2284 | 0.0 | 97.44 Neigh | 0.00229 | 0.00229 | 0.00229 | 0.0 | 0.18 Comm | 0.0076916 | 0.0076916 | 0.0076916 | 0.0 | 0.61 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Other | | 0.02192 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 63022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63022 -13.506559 -13.506559 0.86883891 -1.6738438 1.9877221 2.2926385 -13.506559 0 63100 -13.506563 -13.506563 0.0027994511 0.031065148 -0.0047183695 -0.017948426 -13.506563 0 63200 -13.506563 -13.506563 0.0019920616 0.0025060456 0.0019439891 0.0015261499 -13.506563 0 63300 -13.506563 -13.506563 4.2635871e-05 2.9957246e-05 -7.2895976e-05 0.00017084634 -13.506563 0 63389 -13.506563 -13.506563 1.2678205e-07 -4.7371104e-06 5.9477988e-08 5.0579786e-06 -13.506563 0 Loop time of 3.91891 on 1 procs for 367 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5065591747 -13.5065626577 -13.5065626577 Force two-norm initial, final = 0.0113358 6.78075e-08 Force max component initial, final = 0.00742396 1.63785e-08 Final line search alpha, max atom move = 0.5 8.18924e-09 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8246 | 3.8246 | 3.8246 | 0.0 | 97.59 Neigh | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 0.05 Comm | 0.024712 | 0.024712 | 0.024712 | 0.0 | 0.63 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.02 Other | | 0.0666 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 63389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63389 -13.505953 -13.505953 1.0018174 -1.5622906 2.0666487 2.5010942 -13.505953 0 63400 -13.505956 -13.505956 -0.071688001 -0.018452801 0.059271413 -0.25588262 -13.505956 0 63500 -13.505957 -13.505957 -0.15430328 -0.14060243 -0.16261355 -0.15969386 -13.505957 0 63600 -13.505957 -13.505957 0.0033707992 0.013911375 -0.0081426553 0.004343678 -13.505957 0 63700 -13.505957 -13.505957 8.9447545e-06 4.0090207e-05 5.4132311e-05 -6.7388254e-05 -13.505957 0 63756 -13.505957 -13.505957 -3.6075059e-07 1.9059116e-06 5.0822118e-07 -3.4963845e-06 -13.505957 0 Loop time of 4.21405 on 1 procs for 367 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5059533052 -13.5059573319 -13.5059573319 Force two-norm initial, final = 0.0117885 3.78896e-08 Force max component initial, final = 0.00809918 1.13221e-08 Final line search alpha, max atom move = 0.5 5.66105e-09 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0444 | 4.0444 | 4.0444 | 0.0 | 95.97 Neigh | 0.0023639 | 0.0023639 | 0.0023639 | 0.0 | 0.06 Comm | 0.035318 | 0.035318 | 0.035318 | 0.0 | 0.84 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.02 Other | | 0.131 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 63756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63756 -13.505312 -13.505312 1.0577513 -1.5359042 2.0077756 2.7013824 -13.505312 0 63800 -13.505317 -13.505317 0.15316385 0.23210791 -0.20258377 0.42996742 -13.505317 0 63900 -13.505317 -13.505317 -0.01532423 -0.039003143 -0.0289787 0.022009151 -13.505317 0 64000 -13.505317 -13.505317 0.0023031693 0.0011720196 0.006580848 -0.0008433598 -13.505317 0 64100 -13.505317 -13.505317 -0.0017492712 0.00057732935 -0.00235423 -0.0034709129 -13.505317 0 64200 -13.505317 -13.505317 -1.7591211e-05 -3.2098525e-05 -0.00010338562 8.2710516e-05 -13.505317 0 64300 -13.505317 -13.505317 -7.3932186e-07 -5.7285213e-07 -1.5145755e-06 -1.3053794e-07 -13.505317 0 64398 -13.505317 -13.505317 6.8730844e-10 6.0640086e-10 9.4791315e-10 5.0761131e-10 -13.505317 0 Loop time of 6.34977 on 1 procs for 642 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 = -13.5053124282 -13.5053169338 -13.5053169338 Force two-norm initial, final = 0.0121205 5.23707e-12 Force max component initial, final = 0.00874803 3.06968e-12 Final line search alpha, max atom move = 1 3.06968e-12 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1621 | 6.1621 | 6.1621 | 0.0 | 97.04 Neigh | 0.002306 | 0.002306 | 0.002306 | 0.0 | 0.04 Comm | 0.038426 | 0.038426 | 0.038426 | 0.0 | 0.61 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.02 Other | | 0.1455 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 64398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64398 -13.504642 -13.504642 1.0356347 -1.5424217 1.917442 2.7318838 -13.504642 0 64400 -13.504642 -13.504642 -0.052302255 0.2235859 0.0055799847 -0.38607265 -13.504642 0 64500 -13.504646 -13.504646 -0.14604609 0.0029939065 -0.22445729 -0.21667489 -13.504646 0 64600 -13.504646 -13.504646 0.0087884111 0.011913972 0.0016051112 0.01284615 -13.504646 0 64700 -13.504646 -13.504646 0.0004725048 0.0057797064 -0.0010644993 -0.0032976927 -13.504646 0 64800 -13.504646 -13.504646 0.00047005342 0.0011060282 -0.00089003118 0.0011941633 -13.504646 0 64829 -13.504646 -13.504646 -0.00068620535 -0.0017238047 -5.852293e-05 -0.0002762884 -13.504646 0 Loop time of 4.33477 on 1 procs for 431 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 = -13.5046415794 -13.5046463766 -13.5046463766 Force two-norm initial, final = 0.0120594 5.6665e-06 Force max component initial, final = 0.00884708 5.58286e-06 Final line search alpha, max atom move = 1 5.58286e-06 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1892 | 4.1892 | 4.1892 | 0.0 | 96.64 Neigh | 0.0037832 | 0.0037832 | 0.0037832 | 0.0 | 0.09 Comm | 0.027866 | 0.027866 | 0.027866 | 0.0 | 0.64 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.02 Other | | 0.1128 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 64829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64829 -13.503946 -13.503946 1.0757268 -1.4986184 1.8876604 2.8381383 -13.503946 0 64900 -13.50395 -13.50395 -0.052531404 0.049575584 -0.24508852 0.037918719 -13.50395 0 65000 -13.503951 -13.503951 -0.01082465 -0.015249605 -0.014253681 -0.0029706638 -13.503951 0 65100 -13.503951 -13.503951 -0.00063963192 -0.0026712826 0.00026541968 0.00048696717 -13.503951 0 65200 -13.503951 -13.503951 -4.7195898e-05 0.00018761532 2.477733e-05 -0.00035398034 -13.503951 0 65300 -13.503951 -13.503951 -2.7064984e-05 -0.00012567699 0.00016775419 -0.00012327215 -13.503951 0 65310 -13.503951 -13.503951 -4.2168894e-06 0.00012131415 -0.00013272146 -1.2433563e-06 -13.503951 0 Loop time of 3.60951 on 1 procs for 481 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 = -13.503945531 -13.5039506678 -13.5039506678 Force two-norm initial, final = 0.0122206 6.40637e-07 Force max component initial, final = 0.00919148 4.29829e-07 Final line search alpha, max atom move = 1 4.29829e-07 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4891 | 3.4891 | 3.4891 | 0.0 | 96.66 Neigh | 0.004622 | 0.004622 | 0.004622 | 0.0 | 0.13 Comm | 0.028759 | 0.028759 | 0.028759 | 0.0 | 0.80 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.03 Other | | 0.08581 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 65310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65310 -13.503228 -13.503228 1.1105644 -1.4512832 1.8552048 2.9277716 -13.503228 0 65400 -13.503234 -13.503234 0.0348656 0.079724289 0.020842574 0.004029937 -13.503234 0 65500 -13.503234 -13.503234 -0.0046981315 -0.0038543624 -0.002025719 -0.0082143131 -13.503234 0 65600 -13.503234 -13.503234 -0.0036881913 -0.0015540103 -0.0063343888 -0.0031761747 -13.503234 0 65656 -13.503234 -13.503234 -0.00021009958 0.00011968448 -0.00083601998 8.6036769e-05 -13.503234 0 Loop time of 3.25766 on 1 procs for 346 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 = -13.5032284503 -13.5032342212 -13.5032342212 Force two-norm initial, final = 0.0123401 3.08691e-06 Force max component initial, final = 0.00948207 2.70763e-06 Final line search alpha, max atom move = 1 2.70763e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1351 | 3.1351 | 3.1351 | 0.0 | 96.24 Neigh | 0.0039818 | 0.0039818 | 0.0039818 | 0.0 | 0.12 Comm | 0.021365 | 0.021365 | 0.021365 | 0.0 | 0.66 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.016444 | 0.016444 | 0.016444 | 0.0 | 0.50 Other | | 0.08064 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 65656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65656 -13.502497 -13.502497 1.1363391 -1.4042267 1.8177784 2.9954657 -13.502497 0 65700 -13.502502 -13.502502 0.097022565 0.040015903 0.097366851 0.15368494 -13.502502 0 65800 -13.502502 -13.502502 0.090385566 0.14197816 0.15236567 -0.02318714 -13.502502 0 65900 -13.502502 -13.502502 0.0017325237 0.0038541129 -0.0046024203 0.0059458784 -13.502502 0 66000 -13.502502 -13.502502 0.002674962 0.0018928303 0.00089103194 0.0052410239 -13.502502 0 66100 -13.502502 -13.502502 6.9695042e-06 -1.7622656e-05 2.5056781e-05 1.3474388e-05 -13.502502 0 66200 -13.502502 -13.502502 1.4792348e-06 2.3957608e-06 1.3423307e-06 6.9961283e-07 -13.502502 0 66300 -13.502502 -13.502502 -2.3281366e-09 3.3817054e-09 -2.8143584e-09 -7.5517566e-09 -13.502502 0 66397 -13.502502 -13.502502 2.0901829e-10 4.5376994e-10 4.5120716e-10 -2.7792221e-10 -13.502502 0 Loop time of 6.99024 on 1 procs for 741 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 = -13.502496713 -13.5025023948 -13.5025023948 Force two-norm initial, final = 0.0124029 2.29855e-12 Force max component initial, final = 0.00970169 1.46977e-12 Final line search alpha, max atom move = 1 1.46977e-12 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7609 | 6.7609 | 6.7609 | 0.0 | 96.72 Neigh | 0.020996 | 0.020996 | 0.020996 | 0.0 | 0.30 Comm | 0.073336 | 0.073336 | 0.073336 | 0.0 | 1.05 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.02 Other | | 0.1333 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 66397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66397 -13.501753 -13.501753 1.1570949 -1.358287 1.7799876 3.0495842 -13.501753 0 66400 -13.501753 -13.501753 0.50967133 0.23029983 0.21812502 1.0805891 -13.501753 0 66500 -13.501759 -13.501759 0.0037418263 0.00087714145 -0.00059994199 0.010948279 -13.501759 0 66600 -13.501759 -13.501759 0.0009829753 0.0011943756 0.0042209334 -0.0024663831 -13.501759 0 66700 -13.501759 -13.501759 0.0027472546 -0.0020611196 -0.001433711 0.011736594 -13.501759 0 66800 -13.501759 -13.501759 -0.00016469362 -0.00010002812 -0.00024933423 -0.00014471851 -13.501759 0 66900 -13.501759 -13.501759 -1.1372954e-07 -5.5402976e-08 -1.866122e-07 -9.917345e-08 -13.501759 0 67000 -13.501759 -13.501759 -3.6759369e-10 -2.835411e-10 -4.5280555e-10 -3.6643443e-10 -13.501759 0 67048 -13.501759 -13.501759 9.4478446e-11 6.3097035e-11 1.7067427e-10 4.9664031e-11 -13.501759 0 Loop time of 5.67582 on 1 procs for 651 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 = -13.5017527111 -13.5017585472 -13.5017585472 Force two-norm initial, final = 0.0124366 1.14036e-12 Force max component initial, final = 0.00987733 5.52806e-13 Final line search alpha, max atom move = 1 5.52806e-13 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4793 | 5.4793 | 5.4793 | 0.0 | 96.54 Neigh | 0.017703 | 0.017703 | 0.017703 | 0.0 | 0.31 Comm | 0.038833 | 0.038833 | 0.038833 | 0.0 | 0.68 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.02 Other | | 0.1384 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 67048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67048 -13.501 -13.501 1.1719237 -1.31254 1.7398787 3.0884325 -13.501 0 67100 -13.501006 -13.501006 -0.032891417 0.062873593 0.076845996 -0.23839384 -13.501006 0 67200 -13.501006 -13.501006 0.066520769 0.033112418 0.11715622 0.049293668 -13.501006 0 67300 -13.501006 -13.501006 -0.012925872 -0.01086852 -0.053786652 0.025877556 -13.501006 0 67400 -13.501006 -13.501006 0.032239689 0.048171593 0.010300259 0.038247213 -13.501006 0 67500 -13.501006 -13.501006 -0.006077883 -0.0048697155 -0.0030072136 -0.01035672 -13.501006 0 67600 -13.501006 -13.501006 -0.00043621488 -0.00085467664 -0.0010303841 0.0005764161 -13.501006 0 67700 -13.501006 -13.501006 8.4209738e-05 5.9592829e-05 3.0046949e-05 0.00016298944 -13.501006 0 67763 -13.501006 -13.501006 -9.6266041e-08 -1.9109684e-05 1.6279754e-05 2.5411318e-06 -13.501006 0 Loop time of 5.77593 on 1 procs for 715 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5010002105 -13.5010061685 -13.5010061685 Force two-norm initial, final = 0.0124307 9.94421e-08 Force max component initial, final = 0.0100035 6.19008e-08 Final line search alpha, max atom move = 0.5 3.09504e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6004 | 5.6004 | 5.6004 | 0.0 | 96.96 Neigh | 0.0050602 | 0.0050602 | 0.0050602 | 0.0 | 0.09 Comm | 0.043865 | 0.043865 | 0.043865 | 0.0 | 0.76 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.03 Other | | 0.1248 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 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 : 67763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67763 -13.500243 -13.500243 1.2512412 -1.2520132 1.7971613 3.2085755 -13.500243 0 67800 -13.500249 -13.500249 0.0063651347 0.076287276 -0.069577764 0.012385892 -13.500249 0 67900 -13.500249 -13.500249 0.058890262 0.09177501 0.046764769 0.038131007 -13.500249 0 68000 -13.500249 -13.500249 -0.0064310881 0.023277467 -0.017447749 -0.025122982 -13.500249 0 68100 -13.500249 -13.500249 0.011662481 0.020963707 0.0317756 -0.017751864 -13.500249 0 68200 -13.500249 -13.500249 -0.00062110425 0.0011483097 -0.0013458583 -0.0016657641 -13.500249 0 68300 -13.500249 -13.500249 -6.6629266e-05 -0.0001598024 -3.4126099e-05 -5.9592973e-06 -13.500249 0 68400 -13.500249 -13.500249 -5.7818572e-06 8.8393325e-06 -2.3723781e-07 -2.5947666e-05 -13.500249 0 68500 -13.500249 -13.500249 -2.1845837e-07 -6.1901646e-08 -9.4090134e-08 -4.9938334e-07 -13.500249 0 68548 -13.500249 -13.500249 3.0143997e-08 3.8282824e-08 3.542526e-08 1.6723907e-08 -13.500249 0 Loop time of 8.14957 on 1 procs for 785 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 = -13.5002431139 -13.5002492728 -13.5002492728 Force two-norm initial, final = 0.0127702 1.77591e-10 Force max component initial, final = 0.010393 1.24012e-10 Final line search alpha, max atom move = 1 1.24012e-10 Iterations, force evaluations = 785 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8988 | 7.8988 | 7.8988 | 0.0 | 96.92 Neigh | 0.006813 | 0.006813 | 0.006813 | 0.0 | 0.08 Comm | 0.048489 | 0.048489 | 0.048489 | 0.0 | 0.59 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.02 Other | | 0.1934 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 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 : 68548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68548 -13.499485 -13.499485 1.1843791 -1.2212104 1.6530198 3.1213278 -13.499485 0 68600 -13.499491 -13.499491 -0.0050553225 -0.10217542 0.096497562 -0.0094881051 -13.499491 0 68700 -13.499491 -13.499491 -0.083741337 -0.11528716 -0.08378377 -0.052153082 -13.499491 0 68800 -13.499491 -13.499491 -0.011253273 0.013609671 -0.035929398 -0.011440092 -13.499491 0 68900 -13.499491 -13.499491 0.019158233 0.069606462 -0.08829989 0.076168126 -13.499491 0 69000 -13.499491 -13.499491 -0.0054131603 -0.013468931 -0.002404758 -0.0003657919 -13.499491 0 69100 -13.499491 -13.499491 -0.0040990472 -0.0058019011 -0.00060688979 -0.0058883506 -13.499491 0 69200 -13.499491 -13.499491 -0.00030771322 -0.00021032036 0.00086010593 -0.0015729252 -13.499491 0 69274 -13.499491 -13.499491 -1.8118638e-05 -2.741211e-05 -7.1024962e-06 -1.9841306e-05 -13.499491 0 Loop time of 6.49723 on 1 procs for 726 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4994850087 -13.499491047 -13.499491047 Force two-norm initial, final = 0.0122981 1.63183e-07 Force max component initial, final = 0.0101108 8.88006e-08 Final line search alpha, max atom move = 0.5 4.44003e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2917 | 6.2917 | 6.2917 | 0.0 | 96.84 Neigh | 0.0072937 | 0.0072937 | 0.0072937 | 0.0 | 0.11 Comm | 0.043612 | 0.043612 | 0.043612 | 0.0 | 0.67 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.02 Other | | 0.153 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 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 : 69274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69274 -13.498729 -13.498729 1.1830684 -1.1761524 1.607341 3.1180167 -13.498729 0 69300 -13.498734 -13.498734 0.26393605 0.14582725 0.49705212 0.14892878 -13.498734 0 69400 -13.498734 -13.498734 5.0765165e-05 -0.027701813 -0.12880596 0.15666007 -13.498734 0 69500 -13.498735 -13.498735 0.018340825 0.021615341 0.032914906 0.0004922283 -13.498735 0 69600 -13.498735 -13.498735 -0.015379076 0.017544077 -0.028033655 -0.035647648 -13.498735 0 69700 -13.498735 -13.498735 -1.0234259e-05 -1.1475024e-05 -1.0055349e-05 -9.1724022e-06 -13.498735 0 69800 -13.498735 -13.498735 -2.5561214e-06 2.532665e-06 -4.7515886e-06 -5.4494407e-06 -13.498735 0 69900 -13.498735 -13.498735 -1.4669512e-07 8.3404777e-08 5.4820536e-08 -5.7831068e-07 -13.498735 0 70000 -13.498735 -13.498735 -1.585415e-08 -6.7730725e-08 1.8144847e-08 2.0234284e-09 -13.498735 0 70100 -13.498735 -13.498735 1.6710297e-08 4.4914766e-08 -8.2964969e-09 1.3512621e-08 -13.498735 0 70200 -13.498735 -13.498735 -4.4441419e-09 2.1490955e-09 -2.3771677e-08 8.2901562e-09 -13.498735 0 70300 -13.498735 -13.498735 6.3321667e-12 -1.1486969e-09 1.8941611e-09 -7.264677e-10 -13.498735 0 70400 -13.498735 -13.498735 -2.1937926e-10 -9.383359e-10 4.9609608e-10 -2.1589797e-10 -13.498735 0 70496 -13.498735 -13.498735 -2.3506572e-10 -3.1670003e-10 5.5861744e-10 -9.4711457e-10 -13.498735 0 Loop time of 11.4422 on 1 procs for 1222 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 = -13.4987285918 -13.498734596 -13.498734596 Force two-norm initial, final = 0.0121787 4.74524e-12 Force max component initial, final = 0.0101004 3.06804e-12 Final line search alpha, max atom move = 1 3.06804e-12 Iterations, force evaluations = 1222 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.053 | 11.053 | 11.053 | 0.0 | 96.60 Neigh | 0.038068 | 0.038068 | 0.038068 | 0.0 | 0.33 Comm | 0.089531 | 0.089531 | 0.089531 | 0.0 | 0.78 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.0028086 | 0.0028086 | 0.0028086 | 0.0 | 0.02 Other | | 0.2581 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 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 : 70496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70496 -13.497977 -13.497977 1.177119 -1.1313933 1.5602411 3.1025092 -13.497977 0 70500 -13.497978 -13.497978 -1.103023 -2.1797996 -1.7329199 0.60365045 -13.497978 0 70600 -13.497983 -13.497983 -0.018391748 -0.10572557 0.0012493467 0.049300977 -13.497983 0 70700 -13.497983 -13.497983 -0.00014853945 -0.0037987751 0.0030934554 0.00025970136 -13.497983 0 70800 -13.497983 -13.497983 -0.0018188129 -0.0034023558 0.0001237246 -0.0021778074 -13.497983 0 70900 -13.497983 -13.497983 0.00018455496 0.00034353297 0.00030909232 -9.8960404e-05 -13.497983 0 71000 -13.497983 -13.497983 4.6115031e-08 -1.0953189e-06 2.2942266e-06 -1.0605626e-06 -13.497983 0 71100 -13.497983 -13.497983 -3.8684463e-07 -6.3343474e-07 -1.1451988e-07 -4.1257927e-07 -13.497983 0 71200 -13.497983 -13.497983 -8.4742409e-10 -2.6893365e-08 -1.6832465e-08 4.1183557e-08 -13.497983 0 71300 -13.497983 -13.497983 7.3466719e-10 2.155706e-09 1.249812e-09 -1.2015164e-09 -13.497983 0 71384 -13.497983 -13.497983 8.6301625e-12 6.1451216e-11 4.560278e-10 -4.9158852e-10 -13.497983 0 Loop time of 7.25645 on 1 procs for 888 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 = -13.4979769503 -13.4979828759 -13.4979828759 Force two-norm initial, final = 0.0120255 2.18755e-12 Force max component initial, final = 0.0100506 1.59249e-12 Final line search alpha, max atom move = 1 1.59249e-12 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9766 | 6.9766 | 6.9766 | 0.0 | 96.14 Neigh | 0.0055091 | 0.0055091 | 0.0055091 | 0.0 | 0.08 Comm | 0.066914 | 0.066914 | 0.066914 | 0.0 | 0.92 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0018675 | 0.0018675 | 0.0018675 | 0.0 | 0.03 Other | | 0.2053 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 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 : 71384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71384 -13.497233 -13.497233 1.1668084 -1.0870598 1.5118812 3.0756039 -13.497233 0 71400 -13.497238 -13.497238 -0.018602068 -0.042138869 -0.13607842 0.12241108 -13.497238 0 71500 -13.497239 -13.497239 0.06723237 -0.11407816 0.1548332 0.16094207 -13.497239 0 71600 -13.497239 -13.497239 -0.001371639 -0.0060128245 0.0022901875 -0.00039228012 -13.497239 0 71700 -13.497239 -13.497239 0.0014620882 -0.002215375 0.0098299173 -0.0032282777 -13.497239 0 71772 -13.497239 -13.497239 6.0848984e-05 9.8904111e-05 6.7439188e-05 1.6203653e-05 -13.497239 0 Loop time of 3.24252 on 1 procs for 388 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.497232811 -13.497238617 -13.497238617 Force two-norm initial, final = 0.0118404 7.16438e-07 Force max component initial, final = 0.00996377 3.2043e-07 Final line search alpha, max atom move = 0.5 1.60215e-07 Iterations, force evaluations = 388 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1398 | 3.1398 | 3.1398 | 0.0 | 96.83 Neigh | 0.0033178 | 0.0033178 | 0.0033178 | 0.0 | 0.10 Comm | 0.023398 | 0.023398 | 0.023398 | 0.0 | 0.72 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.03 Other | | 0.07496 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 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 : 71772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71772 -13.496499 -13.496499 1.1525403 -1.0430649 1.4625112 3.0381746 -13.496499 0 71800 -13.496504 -13.496504 0.4087418 0.42485711 0.35795989 0.4434084 -13.496504 0 71900 -13.496504 -13.496504 -0.027667172 -0.05287293 -0.021749092 -0.0083794948 -13.496504 0 72000 -13.496504 -13.496504 0.0033340461 -0.0001070509 0.0014289053 0.0086802839 -13.496504 0 72100 -13.496504 -13.496504 0.0018304732 0.0052374544 -0.00047184928 0.00072581445 -13.496504 0 72130 -13.496504 -13.496504 -2.0456102e-06 -5.1768734e-06 -1.312139e-05 1.2161433e-05 -13.496504 0 Loop time of 2.94515 on 1 procs for 358 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.496498681 -13.4965043334 -13.4965043334 Force two-norm initial, final = 0.0116258 5.99307e-07 Force max component initial, final = 0.00984287 1.03269e-07 Final line search alpha, max atom move = 0.5 5.16345e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8638 | 2.8638 | 2.8638 | 0.0 | 97.24 Neigh | 0.0038114 | 0.0038114 | 0.0038114 | 0.0 | 0.13 Comm | 0.021096 | 0.021096 | 0.021096 | 0.0 | 0.72 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.03 Other | | 0.05557 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 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 : 72130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72130 -13.495777 -13.495777 1.1344273 -0.99972664 1.4120566 2.9909519 -13.495777 0 72200 -13.495782 -13.495782 -0.06377051 -0.10537438 -0.038189967 -0.047747188 -13.495782 0 72300 -13.495782 -13.495782 -0.01736556 -0.017674836 -0.01147002 -0.022951823 -13.495782 0 72400 -13.495782 -13.495782 -0.0055074121 -0.0014600126 -0.0090866473 -0.0059755764 -13.495782 0 72500 -13.495782 -13.495782 2.1492643e-05 1.165077e-05 -0.00044094528 0.00049377245 -13.495782 0 72600 -13.495782 -13.495782 -0.00017186814 -0.00036096004 -0.00025587233 0.00010122795 -13.495782 0 72671 -13.495782 -13.495782 3.4281911e-05 3.6885356e-05 6.7647493e-05 -1.6871162e-06 -13.495782 0 Loop time of 5.71683 on 1 procs for 541 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 = -13.4957768714 -13.4957823347 -13.4957823347 Force two-norm initial, final = 0.0113835 2.5571e-07 Force max component initial, final = 0.00969022 2.19172e-07 Final line search alpha, max atom move = 1 2.19172e-07 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4452 | 5.4452 | 5.4452 | 0.0 | 95.25 Neigh | 0.0037668 | 0.0037668 | 0.0037668 | 0.0 | 0.07 Comm | 0.082117 | 0.082117 | 0.082117 | 0.0 | 1.44 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.02 Other | | 0.1842 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 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 : 72671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72671 -13.495069 -13.495069 1.1129876 -0.95671772 1.3609726 2.9347079 -13.495069 0 72700 -13.495074 -13.495074 -0.12909892 -0.01175496 -0.39885948 0.02331768 -13.495074 0 72800 -13.495075 -13.495075 -0.071013068 -0.086400575 -0.22448671 0.097848079 -13.495075 0 72900 -13.495075 -13.495075 -0.017721231 -0.051103047 -0.0094339158 0.0073732706 -13.495075 0 73000 -13.495075 -13.495075 -0.0032274198 -0.017092 0.0044283199 0.0029814211 -13.495075 0 73100 -13.495075 -13.495075 5.2932814e-05 1.0257588e-05 0.00018106866 -3.2527805e-05 -13.495075 0 73200 -13.495075 -13.495075 1.1095059e-07 6.440472e-07 -6.6375144e-07 3.52556e-07 -13.495075 0 73300 -13.495075 -13.495075 1.1352432e-10 -1.0962647e-09 1.3641767e-09 7.2660983e-11 -13.495075 0 73347 -13.495075 -13.495075 5.3048708e-12 -1.7210968e-10 5.1838045e-11 1.3618625e-10 -13.495075 0 Loop time of 6.56023 on 1 procs for 676 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4950694908 -13.4950747365 -13.4950747365 Force two-norm initial, final = 0.0111155 1.01464e-12 Force max component initial, final = 0.00950834 5.57658e-13 Final line search alpha, max atom move = 0.5 2.78829e-13 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3544 | 6.3544 | 6.3544 | 0.0 | 96.86 Neigh | 0.005403 | 0.005403 | 0.005403 | 0.0 | 0.08 Comm | 0.073743 | 0.073743 | 0.073743 | 0.0 | 1.12 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.02 Other | | 0.125 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 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 : 73347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73347 -13.494378 -13.494378 1.0883304 -0.91427703 1.3090804 2.8701877 -13.494378 0 73400 -13.494383 -13.494383 -0.097435568 -0.17415155 -0.016318583 -0.10183657 -13.494383 0 73500 -13.494384 -13.494384 -0.088082382 -0.11452865 -0.16841412 0.018695628 -13.494384 0 73600 -13.494384 -13.494384 -0.0021800394 -0.012706861 0.0028307501 0.0033359929 -13.494384 0 73700 -13.494384 -13.494384 -0.00020436175 0.0015192194 0.0030099571 -0.0051422618 -13.494384 0 73800 -13.494384 -13.494384 -6.5581695e-06 -4.3786829e-05 -6.5551423e-05 8.9663744e-05 -13.494384 0 73900 -13.494384 -13.494384 -1.490287e-06 -5.587206e-07 3.1847426e-08 -3.9439878e-06 -13.494384 0 74000 -13.494384 -13.494384 1.5940172e-06 1.6280402e-06 1.5927273e-06 1.561284e-06 -13.494384 0 74051 -13.494384 -13.494384 -6.8257449e-09 -1.1281658e-08 -1.0515279e-08 1.3197026e-09 -13.494384 0 Loop time of 6.75856 on 1 procs for 704 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4943784661 -13.4943836664 -13.4943836664 Force two-norm initial, final = 0.0108239 9.86041e-11 Force max component initial, final = 0.00929962 3.65555e-11 Final line search alpha, max atom move = 0.5 1.82778e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5421 | 6.5421 | 6.5421 | 0.0 | 96.80 Neigh | 0.004108 | 0.004108 | 0.004108 | 0.0 | 0.06 Comm | 0.057382 | 0.057382 | 0.057382 | 0.0 | 0.85 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.02 Other | | 0.1534 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 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 : 74051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74051 -13.493707 -13.493707 1.0598952 -0.8714469 1.2556278 2.7955046 -13.493707 0 74100 -13.493711 -13.493711 0.13777328 -0.056758614 0.0050327192 0.46504573 -13.493711 0 74200 -13.493711 -13.493711 -0.00083653448 -0.0030932283 0.0060488423 -0.0054652174 -13.493711 0 74300 -13.493711 -13.493711 0.00020429297 0.00092555187 -2.8234337e-05 -0.00028443863 -13.493711 0 74400 -13.493711 -13.493711 8.3060154e-05 0.00017389658 -6.2012759e-06 8.1485161e-05 -13.493711 0 74406 -13.493711 -13.493711 -1.9139573e-07 8.1450799e-07 -1.2731592e-06 -1.1553597e-07 -13.493711 0 Loop time of 3.89468 on 1 procs for 355 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4937066131 -13.4937113571 -13.4937113571 Force two-norm initial, final = 0.0105011 2.06672e-07 Force max component initial, final = 0.009058 3.89757e-08 Final line search alpha, max atom move = 0.5 1.94879e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7644 | 3.7644 | 3.7644 | 0.0 | 96.66 Neigh | 0.004077 | 0.004077 | 0.004077 | 0.0 | 0.10 Comm | 0.039786 | 0.039786 | 0.039786 | 0.0 | 1.02 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.02 Other | | 0.08535 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 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 : 74406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74406 -13.493054 -13.493054 1.029755 -0.82997764 1.2028399 2.7164026 -13.493054 0 74500 -13.493059 -13.493059 0.020234863 0.10215751 0.089001693 -0.13045461 -13.493059 0 74600 -13.493059 -13.493059 0.0058653975 0.05751794 0.011814456 -0.051736204 -13.493059 0 74700 -13.493059 -13.493059 0.00083286653 0.0011628611 0.0080602224 -0.0067244839 -13.493059 0 74800 -13.493059 -13.493059 3.4910906e-05 1.4636971e-05 5.1280511e-05 3.8815236e-05 -13.493059 0 74900 -13.493059 -13.493059 1.5165644e-06 2.3660848e-06 9.6103141e-07 1.2225771e-06 -13.493059 0 75000 -13.493059 -13.493059 6.0649899e-08 3.0426692e-08 1.469214e-07 4.6016061e-09 -13.493059 0 75014 -13.493059 -13.493059 8.2308191e-08 1.9982832e-08 -3.0077127e-08 2.5701887e-07 -13.493059 0 Loop time of 6.93676 on 1 procs for 608 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 = -13.4930542686 -13.4930587396 -13.4930587396 Force two-norm initial, final = 0.0101678 8.42701e-10 Force max component initial, final = 0.00880199 8.32816e-10 Final line search alpha, max atom move = 1 8.32816e-10 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7027 | 6.7027 | 6.7027 | 0.0 | 96.63 Neigh | 0.012228 | 0.012228 | 0.012228 | 0.0 | 0.18 Comm | 0.054282 | 0.054282 | 0.054282 | 0.0 | 0.78 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.02 Other | | 0.166 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 75014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75014 -13.492423 -13.492423 0.99719825 -0.7889952 1.1496939 2.6308961 -13.492423 0 75100 -13.492427 -13.492427 0.015085133 0.041410564 -0.037454798 0.041299634 -13.492427 0 75200 -13.492427 -13.492427 -0.006694512 -0.012018061 0.021396648 -0.029462123 -13.492427 0 75300 -13.492427 -13.492427 0.0013488293 -0.0015405092 -0.0040065767 0.009593574 -13.492427 0 75357 -13.492427 -13.492427 0.00011427583 -1.0635697e-05 -0.00019637784 0.00054984104 -13.492427 0 Loop time of 3.31963 on 1 procs for 343 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 = -13.4924230835 -13.4924272701 -13.4924272701 Force two-norm initial, final = 0.00981623 2.52386e-06 Force max component initial, final = 0.0085252 1.7817e-06 Final line search alpha, max atom move = 1 1.7817e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.213 | 3.213 | 3.213 | 0.0 | 96.79 Neigh | 0.003943 | 0.003943 | 0.003943 | 0.0 | 0.12 Comm | 0.019798 | 0.019798 | 0.019798 | 0.0 | 0.60 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.02 Other | | 0.08226 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 75357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75357 -13.491816 -13.491816 1.1023903 -0.55392492 1.1277268 2.7333691 -13.491816 0 75400 -13.49182 -13.49182 0.061572575 0.050785882 0.035554838 0.098377005 -13.49182 0 75500 -13.49182 -13.49182 -0.0021446651 -0.0054924112 -0.0059969037 0.0050553196 -13.49182 0 75600 -13.49182 -13.49182 0.00082108937 0.0035488196 -0.00078132417 -0.00030422736 -13.49182 0 75700 -13.49182 -13.49182 -7.8117736e-05 0.00052587333 -0.00097657745 0.00021635091 -13.49182 0 75720 -13.49182 -13.49182 7.0181288e-05 1.1576903e-05 0.00013320665 6.5760305e-05 -13.49182 0 Loop time of 3.8641 on 1 procs for 363 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4918156402 -13.4918197406 -13.4918197406 Force two-norm initial, final = 0.00990498 6.67127e-07 Force max component initial, final = 0.00885753 4.31671e-07 Final line search alpha, max atom move = 0.5 2.15835e-07 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7482 | 3.7482 | 3.7482 | 0.0 | 97.00 Neigh | 0.0046959 | 0.0046959 | 0.0046959 | 0.0 | 0.12 Comm | 0.044831 | 0.044831 | 0.044831 | 0.0 | 1.16 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.02 Other | | 0.06571 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 75720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75720 -13.491232 -13.491232 0.92455687 -0.70894174 1.042102 2.4405103 -13.491232 0 75800 -13.491236 -13.491236 -0.02145155 -0.033576791 -0.020619877 -0.010157983 -13.491236 0 75900 -13.491236 -13.491236 -0.00084185294 -0.0017225582 -0.0028373135 0.0020343129 -13.491236 0 76000 -13.491236 -13.491236 0.00013392387 0.00056963957 -0.0011143926 0.00094652465 -13.491236 0 76100 -13.491236 -13.491236 -0.00015519836 -0.00048746295 -8.0327458e-06 2.9900611e-05 -13.491236 0 76134 -13.491236 -13.491236 -0.00011935605 -9.2208393e-05 -0.00016157366 -0.0001042861 -13.491236 0 Loop time of 3.09897 on 1 procs for 414 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 = -13.4912324583 -13.4912360532 -13.4912360532 Force two-norm initial, final = 0.00905714 9.29446e-07 Force max component initial, final = 0.00790879 5.23612e-07 Final line search alpha, max atom move = 1 5.23612e-07 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0131 | 3.0131 | 3.0131 | 0.0 | 97.23 Neigh | 0.004091 | 0.004091 | 0.004091 | 0.0 | 0.13 Comm | 0.021244 | 0.021244 | 0.021244 | 0.0 | 0.69 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.02 Other | | 0.05981 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 76134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76134 -13.490674 -13.490674 0.88579642 -0.66946786 0.98803299 2.3388241 -13.490674 0 76200 -13.490677 -13.490677 0.011451387 0.01329404 0.0022871647 0.018772957 -13.490677 0 76300 -13.490677 -13.490677 0.002838664 0.0019753974 0.0030646624 0.0034759324 -13.490677 0 76400 -13.490677 -13.490677 0.0018352925 0.00089787094 0.0011357779 0.0034722286 -13.490677 0 76500 -13.490677 -13.490677 0.000503849 6.8058447e-05 -1.9361023e-05 0.0014628496 -13.490677 0 76600 -13.490677 -13.490677 6.583506e-07 4.1986394e-06 7.484752e-06 -9.7083395e-06 -13.490677 0 76700 -13.490677 -13.490677 -6.8496436e-09 -5.9920304e-08 -1.5748046e-08 5.511942e-08 -13.490677 0 76800 -13.490677 -13.490677 1.5319951e-09 3.0213147e-09 3.2520875e-09 -1.6774169e-09 -13.490677 0 76859 -13.490677 -13.490677 -7.7425524e-09 -1.359121e-08 -4.9300062e-09 -4.7064412e-09 -13.490677 0 Loop time of 5.42304 on 1 procs for 725 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 = -13.4906737871 -13.4906770838 -13.4906770838 Force two-norm initial, final = 0.00865884 4.9311e-11 Force max component initial, final = 0.00757948 4.40471e-11 Final line search alpha, max atom move = 1 4.40471e-11 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2557 | 5.2557 | 5.2557 | 0.0 | 96.91 Neigh | 0.0042911 | 0.0042911 | 0.0042911 | 0.0 | 0.08 Comm | 0.037773 | 0.037773 | 0.037773 | 0.0 | 0.70 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.02 Other | | 0.124 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 76859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76859 -13.490141 -13.490141 0.84569728 -0.63023588 0.93432195 2.2330058 -13.490141 0 76900 -13.490144 -13.490144 -0.24616395 -0.32940487 -0.3817848 -0.027302198 -13.490144 0 77000 -13.490144 -13.490144 -0.054989223 -0.033585726 -0.032826893 -0.098555051 -13.490144 0 77100 -13.490144 -13.490144 -2.9457183e-05 -0.00016751236 -0.00011028912 0.00018942993 -13.490144 0 77200 -13.490144 -13.490144 0.00062796033 0.00072475662 0.0007690625 0.00039006187 -13.490144 0 77214 -13.490144 -13.490144 -5.354606e-07 -1.5574767e-05 1.5661455e-05 -1.69307e-06 -13.490144 0 Loop time of 3.09353 on 1 procs for 355 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4901407995 -13.4901438022 -13.4901438022 Force two-norm initial, final = 0.0082491 2.51877e-07 Force max component initial, final = 0.00723676 5.80217e-08 Final line search alpha, max atom move = 0.5 2.90108e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9905 | 2.9905 | 2.9905 | 0.0 | 96.67 Neigh | 0.0039713 | 0.0039713 | 0.0039713 | 0.0 | 0.13 Comm | 0.020592 | 0.020592 | 0.020592 | 0.0 | 0.67 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.02 Other | | 0.07772 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 77214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77214 -13.489634 -13.489634 0.80398267 -0.59152653 0.8804024 2.1230721 -13.489634 0 77300 -13.489637 -13.489637 0.0048770557 -0.004558326 0.01873938 0.00045011285 -13.489637 0 77400 -13.489637 -13.489637 -0.0028835778 -0.0056967873 0.00088914455 -0.0038430907 -13.489637 0 77500 -13.489637 -13.489637 0.00022793083 0.00030910618 0.0013458686 -0.00097118228 -13.489637 0 77600 -13.489637 -13.489637 1.0904328e-05 2.2441e-07 -5.5369593e-06 3.8025533e-05 -13.489637 0 77700 -13.489637 -13.489637 -9.1529116e-06 -9.0978487e-06 -5.6285981e-06 -1.2732288e-05 -13.489637 0 77800 -13.489637 -13.489637 7.9742781e-08 -1.1400421e-08 2.8383424e-07 -3.3205481e-08 -13.489637 0 77846 -13.489637 -13.489637 1.063452e-07 2.7223207e-07 -1.893321e-07 2.3613563e-07 -13.489637 0 Loop time of 5.54731 on 1 procs for 632 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 = -13.4896343688 -13.4896370802 -13.4896370802 Force two-norm initial, final = 0.00782746 1.37902e-09 Force max component initial, final = 0.00688067 8.82309e-10 Final line search alpha, max atom move = 1 8.82309e-10 Iterations, force evaluations = 632 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3933 | 5.3933 | 5.3933 | 0.0 | 97.22 Neigh | 0.0041411 | 0.0041411 | 0.0041411 | 0.0 | 0.07 Comm | 0.035033 | 0.035033 | 0.035033 | 0.0 | 0.63 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.02 Other | | 0.1137 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 77846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77846 -13.489156 -13.489156 0.83069891 -0.4030558 0.84221674 2.0529358 -13.489156 0 77900 -13.489159 -13.489159 -0.028293223 -0.02724571 -0.033149998 -0.02448396 -13.489159 0 78000 -13.489159 -13.489159 0.00022001717 -0.00039509399 0.0015498889 -0.0004947434 -13.489159 0 78100 -13.489159 -13.489159 5.1306812e-05 7.3457945e-05 -4.4179408e-05 0.0001246419 -13.489159 0 78200 -13.489159 -13.489159 -3.7157772e-09 4.728051e-08 -1.3031076e-07 7.1882917e-08 -13.489159 0 78202 -13.489159 -13.489159 2.3525504e-08 5.9447095e-08 -8.524588e-08 9.6375296e-08 -13.489159 0 Loop time of 2.87791 on 1 procs for 356 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4891561214 -13.4891585992 -13.4891585992 Force two-norm initial, final = 0.00743867 1.76974e-08 Force max component initial, final = 0.00665354 3.80982e-09 Final line search alpha, max atom move = 0.5 1.90491e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7855 | 2.7855 | 2.7855 | 0.0 | 96.79 Neigh | 0.0039332 | 0.0039332 | 0.0039332 | 0.0 | 0.14 Comm | 0.019007 | 0.019007 | 0.019007 | 0.0 | 0.66 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.02 Other | | 0.06884 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 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 : 78202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78202 -13.488706 -13.488706 0.71602077 -0.51620872 0.77221337 1.8920576 -13.488706 0 78300 -13.488708 -13.488708 -0.00054718071 -0.00096239112 4.3358111e-05 -0.00072250913 -13.488708 0 78400 -13.488708 -13.488708 -2.4828511e-07 -2.5926191e-07 2.2131528e-08 -5.0772496e-07 -13.488708 0 78500 -13.488708 -13.488708 -5.8463446e-08 -1.2938111e-07 -3.164698e-08 -1.4362252e-08 -13.488708 0 78600 -13.488708 -13.488708 -9.8867387e-11 -8.0892225e-11 -2.2569102e-10 9.981088e-12 -13.488708 0 78623 -13.488708 -13.488708 -2.4357152e-11 -1.1865482e-10 -5.2827556e-12 5.0866122e-11 -13.488708 0 Loop time of 3.38895 on 1 procs for 421 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 = -13.4887060621 -13.4887082121 -13.4887082121 Force two-norm initial, final = 0.00695258 4.43333e-13 Force max component initial, final = 0.00613229 3.84581e-13 Final line search alpha, max atom move = 1 3.84581e-13 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2961 | 3.2961 | 3.2961 | 0.0 | 97.26 Neigh | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.05 Comm | 0.023493 | 0.023493 | 0.023493 | 0.0 | 0.69 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.02 Other | | 0.06692 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 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 : 78623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78623 -13.488285 -13.488285 0.67067156 -0.4786126 0.71830394 1.7723233 -13.488285 0 78700 -13.488286 -13.488286 0.094501444 0.074841799 0.078944108 0.12971842 -13.488286 0 78800 -13.488286 -13.488286 0.00059037559 1.412252e-05 0.0014146508 0.00034235345 -13.488286 0 78900 -13.488286 -13.488286 -1.1544415e-06 0.00022304891 -6.7597485e-05 -0.00015891475 -13.488286 0 79000 -13.488286 -13.488286 -2.0209539e-06 -4.6320578e-06 8.7981051e-06 -1.0228909e-05 -13.488286 0 79100 -13.488286 -13.488286 1.2501346e-06 1.2211093e-06 -1.3029918e-07 2.6595937e-06 -13.488286 0 79200 -13.488286 -13.488286 -1.4840107e-06 -1.8998083e-06 -9.2758478e-07 -1.624639e-06 -13.488286 0 79300 -13.488286 -13.488286 6.1777386e-07 1.2205302e-06 3.6293353e-07 2.6985781e-07 -13.488286 0 79329 -13.488286 -13.488286 7.0221546e-10 6.5765403e-10 3.4501323e-10 1.1039791e-09 -13.488286 0 Loop time of 6.02016 on 1 procs for 706 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4882845916 -13.4882864766 -13.4882864766 Force two-norm initial, final = 0.0065029 3.43562e-10 Force max component initial, final = 0.00574436 8.06161e-11 Final line search alpha, max atom move = 0.5 4.0308e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8542 | 5.8542 | 5.8542 | 0.0 | 97.24 Neigh | 0.0023351 | 0.0023351 | 0.0023351 | 0.0 | 0.04 Comm | 0.03874 | 0.03874 | 0.03874 | 0.0 | 0.64 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.02 Other | | 0.1234 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 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 : 79329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79329 -13.487892 -13.487892 0.55396271 -0.55455592 0.66444611 1.5519979 -13.487892 0 79400 -13.487894 -13.487894 0.0023492653 -0.060285906 0.029198251 0.038135451 -13.487894 0 79500 -13.487894 -13.487894 0.00078722484 0.0011088284 0.00078072263 0.00047212351 -13.487894 0 79567 -13.487894 -13.487894 -7.5533594e-05 -0.00063922982 0.0001455242 0.00026710484 -13.487894 0 Loop time of 2.32378 on 1 procs for 238 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 = -13.4878924658 -13.487894035 -13.487894035 Force two-norm initial, final = 0.0058675 2.8081e-06 Force max component initial, final = 0.00503036 2.07194e-06 Final line search alpha, max atom move = 1 2.07194e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2294 | 2.2294 | 2.2294 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013164 | 0.013164 | 0.013164 | 0.0 | 0.57 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.02 Other | | 0.08074 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79567 -13.487531 -13.487531 0.54140024 -0.48944855 0.61091516 1.5027341 -13.487531 0 79600 -13.487532 -13.487532 0.07838396 0.094420003 0.089364806 0.051367071 -13.487532 0 79700 -13.487532 -13.487532 0.0014383114 -0.0022599875 -0.0008325408 0.0074074626 -13.487532 0 79800 -13.487532 -13.487532 -1.0828101e-05 6.4917478e-06 1.0034855e-05 -4.9010907e-05 -13.487532 0 79900 -13.487532 -13.487532 4.4828564e-06 -9.6811149e-06 -5.8442992e-06 2.8973983e-05 -13.487532 0 79922 -13.487532 -13.487532 -1.1159131e-08 -2.6790888e-08 1.5078463e-08 -2.1764968e-08 -13.487532 0 Loop time of 3.68732 on 1 procs for 355 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.487530775 -13.4875321502 -13.4875321502 Force two-norm initial, final = 0.0055889 1.28865e-08 Force max component initial, final = 0.00487077 2.83759e-09 Final line search alpha, max atom move = 0.5 1.41879e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5983 | 3.5983 | 3.5983 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018428 | 0.018428 | 0.018428 | 0.0 | 0.50 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.01 Other | | 0.0699 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79922 -13.487199 -13.487199 0.52853417 -0.36905448 0.55708256 1.3975744 -13.487199 0 80000 -13.487201 -13.487201 -0.041612495 -0.028455766 -0.033559678 -0.062822042 -13.487201 0 80100 -13.487201 -13.487201 -0.0015048326 -0.00096226759 -0.00078625396 -0.0027659761 -13.487201 0 80200 -13.487201 -13.487201 -1.1451064e-06 5.8955412e-06 -3.4935156e-06 -5.8373449e-06 -13.487201 0 80285 -13.487201 -13.487201 6.3178528e-08 1.2338034e-07 4.7282281e-08 1.8872967e-08 -13.487201 0 Loop time of 3.13915 on 1 procs for 363 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4871994902 -13.4872006612 -13.4872006612 Force two-norm initial, final = 0.00511082 5.58287e-09 Force max component initial, final = 0.00453 1.25487e-09 Final line search alpha, max atom move = 0.5 6.27434e-10 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0575 | 3.0575 | 3.0575 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020853 | 0.020853 | 0.020853 | 0.0 | 0.66 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.02 Other | | 0.05993 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80285 -13.486899 -13.486899 0.47990072 -0.33266095 0.5034431 1.26892 -13.486899 0 80300 -13.4869 -13.4869 0.11446108 0.12310598 -0.0052854212 0.22556267 -13.4869 0 80400 -13.4869 -13.4869 -0.040934484 -0.0321821 -0.025213695 -0.065407657 -13.4869 0 80500 -13.4869 -13.4869 0.03257539 0.02028526 0.041964483 0.035476428 -13.4869 0 80600 -13.4869 -13.4869 -0.0014280257 -0.00098101177 -0.0023577843 -0.00094528094 -13.4869 0 80700 -13.4869 -13.4869 7.6160955e-05 2.7679831e-05 -2.9349909e-06 0.00020373803 -13.4869 0 80730 -13.4869 -13.4869 -0.00022108952 -0.00027548241 -0.00012081039 -0.00026697576 -13.4869 0 Loop time of 3.60834 on 1 procs for 445 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 = -13.4868987332 -13.4868996982 -13.4868996982 Force two-norm initial, final = 0.00463582 1.31957e-06 Force max component initial, final = 0.00411306 8.92963e-07 Final line search alpha, max atom move = 1 8.92963e-07 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5117 | 3.5117 | 3.5117 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024457 | 0.024457 | 0.024457 | 0.0 | 0.68 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.02 Other | | 0.07127 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80730 -13.486629 -13.486629 0.43046029 -0.29678783 0.44977284 1.1383959 -13.486629 0 80800 -13.48663 -13.48663 0.0063455195 0.0065322579 0.0019602111 0.010544089 -13.48663 0 80900 -13.48663 -13.48663 -0.0029127244 -0.003773907 -0.0028367058 -0.0021275605 -13.48663 0 81000 -13.48663 -13.48663 0.00061409624 0.00015176155 0.0017078214 -1.7294221e-05 -13.48663 0 81085 -13.48663 -13.48663 -1.87317e-07 -9.1183996e-07 5.1076936e-07 -1.608804e-07 -13.48663 0 Loop time of 4.72401 on 1 procs for 355 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4866288158 -13.4866295929 -13.4866295929 Force two-norm initial, final = 0.00415562 9.19123e-08 Force max component initial, final = 0.00369004 2.22156e-08 Final line search alpha, max atom move = 0.5 1.11078e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5728 | 4.5728 | 4.5728 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035415 | 0.035415 | 0.035415 | 0.0 | 0.75 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.01 Other | | 0.1151 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 81085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81085 -13.486391 -13.486391 0.31028675 -0.4570967 0.39242079 0.99553618 -13.486391 0 81100 -13.486391 -13.486391 0.097030445 0.017839836 -0.0074735588 0.28072506 -13.486391 0 81200 -13.486391 -13.486391 0.012245226 -0.0051221225 0.017676834 0.024180968 -13.486391 0 81300 -13.486391 -13.486391 0.00049368331 0.00054544761 0.00052415203 0.00041145029 -13.486391 0 81400 -13.486391 -13.486391 3.1523918e-06 1.8792524e-05 2.1979126e-06 -1.1533262e-05 -13.486391 0 81448 -13.486391 -13.486391 1.2876542e-06 1.0399889e-06 1.3883208e-06 1.434653e-06 -13.486391 0 Loop time of 3.02961 on 1 procs for 363 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4863906392 -13.4863912367 -13.4863912367 Force two-norm initial, final = 0.00383232 3.49146e-08 Force max component initial, final = 0.00322701 7.64217e-09 Final line search alpha, max atom move = 0.5 3.82108e-09 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9273 | 2.9273 | 2.9273 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 0.63 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.02 Other | | 0.0825 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81448 -13.486184 -13.486184 0.33016491 -0.22663571 0.34304188 0.87408855 -13.486184 0 81500 -13.486185 -13.486185 -0.052537723 -0.051552795 -0.096294615 -0.0097657582 -13.486185 0 81600 -13.486185 -13.486185 0.024214445 0.037382431 0.0023099735 0.03295093 -13.486185 0 81700 -13.486185 -13.486185 6.5018018e-06 -0.00022463975 0.0003027776 -5.8632441e-05 -13.486185 0 81800 -13.486185 -13.486185 1.4859941e-06 -7.7351849e-07 -5.7865903e-06 1.1018091e-05 -13.486185 0 81813 -13.486185 -13.486185 6.7051616e-09 -1.9513964e-07 2.8155129e-07 -6.6296172e-08 -13.486185 0 Loop time of 3.37072 on 1 procs for 365 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4861842522 -13.48618471 -13.48618471 Force two-norm initial, final = 0.00318722 1.17917e-08 Force max component initial, final = 0.00283337 2.61459e-09 Final line search alpha, max atom move = 0.5 1.30729e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2839 | 3.2839 | 3.2839 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019216 | 0.019216 | 0.019216 | 0.0 | 0.57 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.02 Other | | 0.06694 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81813 -13.486009 -13.486009 0.27963935 -0.19109794 0.28975686 0.74025912 -13.486009 0 81900 -13.48601 -13.48601 -0.00073072285 -0.00036997529 -0.00079618778 -0.0010260055 -13.48601 0 81971 -13.48601 -13.48601 -1.9127788e-06 -2.0575559e-06 -1.9953538e-06 -1.6854265e-06 -13.48601 0 Loop time of 1.25731 on 1 procs for 158 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4860094632 -13.4860097917 -13.4860097917 Force two-norm initial, final = 0.00269776 1.52963e-08 Force max component initial, final = 0.00239959 6.66975e-09 Final line search alpha, max atom move = 1 6.66975e-09 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2242 | 1.2242 | 1.2242 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084918 | 0.0084918 | 0.0084918 | 0.0 | 0.68 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Other | | 0.02433 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81971 -13.485866 -13.485866 0.22882029 -0.15571279 0.23655351 0.60562016 -13.485866 0 82000 -13.485867 -13.485867 0.022789608 0.069224529 0.038519326 -0.039375031 -13.485867 0 82100 -13.485867 -13.485867 0.019635254 0.042735696 0.0077777539 0.0083923102 -13.485867 0 82200 -13.485867 -13.485867 0.0019882629 0.0051871741 -0.0045575814 0.0053351959 -13.485867 0 82300 -13.485867 -13.485867 0.00046984179 8.2458713e-05 0.00042104169 0.00090602496 -13.485867 0 82400 -13.485867 -13.485867 0.00029160376 0.00013347027 0.00040573406 0.00033560695 -13.485867 0 82500 -13.485867 -13.485867 -7.9327403e-06 -4.3055143e-05 4.0855695e-05 -2.1598773e-05 -13.485867 0 82600 -13.485867 -13.485867 -3.0080757e-06 -1.2558525e-05 -1.8387449e-05 2.1921747e-05 -13.485867 0 82635 -13.485867 -13.485867 1.0444686e-05 1.1177162e-06 1.8188415e-05 1.2027927e-05 -13.485867 0 Loop time of 4.99257 on 1 procs for 664 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 = -13.4858664323 -13.4858666522 -13.4858666522 Force two-norm initial, final = 0.00220608 7.23299e-08 Force max component initial, final = 0.00196317 5.89596e-08 Final line search alpha, max atom move = 1 5.89596e-08 Iterations, force evaluations = 664 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8219 | 4.8219 | 4.8219 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033944 | 0.033944 | 0.033944 | 0.0 | 0.68 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.02 Other | | 0.1353 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82635 -13.485755 -13.485755 0.17778664 -0.12045148 0.18344947 0.47036194 -13.485755 0 82700 -13.485755 -13.485755 -0.023120024 -0.0085040323 -0.024697749 -0.036158291 -13.485755 0 82800 -13.485755 -13.485755 0.00015255181 0.00034372473 0.00080559088 -0.00069166017 -13.485755 0 82900 -13.485755 -13.485755 5.8319444e-06 8.9832503e-06 4.4591499e-06 4.053433e-06 -13.485755 0 82990 -13.485755 -13.485755 9.390492e-10 -1.8614044e-07 1.5056307e-07 3.8394518e-08 -13.485755 0 Loop time of 2.80347 on 1 procs for 355 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4857552955 -13.4857554282 -13.4857554282 Force two-norm initial, final = 0.00171273 5.66051e-09 Force max component initial, final = 0.00152473 1.05583e-09 Final line search alpha, max atom move = 0.5 5.27917e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7297 | 2.7297 | 2.7297 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 0.67 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.02 Other | | 0.0544 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82990 -13.485677 -13.485677 0.19633476 0.044804105 0.16590365 0.37829654 -13.485677 0 83000 -13.485677 -13.485677 -0.041956619 -0.072038883 -0.045883757 -0.0079472188 -13.485677 0 83100 -13.485677 -13.485677 -0.00018933414 -9.7614624e-05 -0.00020039426 -0.00026999353 -13.485677 0 83200 -13.485677 -13.485677 -1.2773674e-05 -1.687344e-05 -1.1796616e-05 -9.6509665e-06 -13.485677 0 83300 -13.485677 -13.485677 -9.5374431e-08 -8.9452804e-08 -6.1050967e-08 -1.3561952e-07 -13.485677 0 83400 -13.485677 -13.485677 7.7243367e-11 -3.9729761e-10 1.2496258e-09 -6.2059812e-10 -13.485677 0 83426 -13.485677 -13.485677 -1.5714169e-11 -1.1139915e-11 2.745491e-11 -6.3457501e-11 -13.485677 0 Loop time of 3.37279 on 1 procs for 436 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 = -13.4856769909 -13.4856770679 -13.4856770679 Force two-norm initial, final = 0.0013674 2.90426e-13 Force max component initial, final = 0.00122629 2.05705e-13 Final line search alpha, max atom move = 1 2.05705e-13 Iterations, force evaluations = 436 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2784 | 3.2784 | 3.2784 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 0.71 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.02 Other | | 0.06942 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83426 -13.485631 -13.485631 0.074712331 -0.050997558 0.077020329 0.19811422 -13.485631 0 83500 -13.485631 -13.485631 -0.0038014681 -0.008197598 0.00204175 -0.0052485563 -13.485631 0 83600 -13.485631 -13.485631 -0.00017860478 -4.0250963e-05 -0.00029949417 -0.00019606921 -13.485631 0 83700 -13.485631 -13.485631 1.8240598e-05 7.470284e-05 -9.7284203e-06 -1.0252627e-05 -13.485631 0 83781 -13.485631 -13.485631 -5.8240746e-09 -1.7044533e-08 -7.9770885e-09 7.5493983e-09 -13.485631 0 Loop time of 3.29592 on 1 procs for 355 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4856307819 -13.4856308056 -13.4856308056 Force two-norm initial, final = 0.000721412 5.57714e-09 Force max component initial, final = 0.000642215 1.08959e-09 Final line search alpha, max atom move = 0.5 5.44793e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1774 | 3.1774 | 3.1774 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018727 | 0.018727 | 0.018727 | 0.0 | 0.57 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.02 Other | | 0.09911 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83781 -13.485617 -13.485617 0.02334897 -0.015986957 0.024089273 0.061944593 -13.485617 0 83800 -13.485617 -13.485617 -0.0016976676 0.00050850003 -0.0022080174 -0.0033934855 -13.485617 0 83900 -13.485617 -13.485617 0.0011112414 0.0011242103 0.0013926858 0.00081682791 -13.485617 0 84000 -13.485617 -13.485617 -0.00024503049 -0.00027482424 -0.00060521473 0.0001449475 -13.485617 0 84100 -13.485617 -13.485617 -7.1914724e-05 -0.0001655726 0.00057967349 -0.00062984506 -13.485617 0 84200 -13.485617 -13.485617 -7.5494523e-05 -5.9991056e-05 -5.251081e-05 -0.0001139817 -13.485617 0 84300 -13.485617 -13.485617 7.8804296e-06 1.4496333e-06 4.6397448e-06 1.7551911e-05 -13.485617 0 84400 -13.485617 -13.485617 3.4019253e-09 1.1524424e-07 1.2754836e-07 -2.3258682e-07 -13.485617 0 84490 -13.485617 -13.485617 -2.8095233e-10 -1.0028582e-08 -6.9280191e-09 1.6113745e-08 -13.485617 0 Loop time of 6.16913 on 1 procs for 709 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4856166665 -13.4856166689 -13.4856166689 Force two-norm initial, final = 0.000225705 2.33237e-10 Force max component initial, final = 0.000200803 5.22351e-11 Final line search alpha, max atom move = 0.5 2.61176e-11 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0165 | 6.0165 | 6.0165 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039019 | 0.039019 | 0.039019 | 0.0 | 0.63 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.02 Other | | 0.1121 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84490 -13.485635 -13.485635 -0.028008428 0.018987876 -0.028799153 -0.074214006 -13.485635 0 84500 -13.485635 -13.485635 -0.00081611152 -0.0058331412 -0.0057324774 0.009117284 -13.485635 0 84600 -13.485635 -13.485635 2.7252207e-05 -1.0405499e-05 9.7142591e-05 -4.9804701e-06 -13.485635 0 84700 -13.485635 -13.485635 5.1644186e-06 1.8898417e-05 4.4279629e-06 -7.833124e-06 -13.485635 0 84800 -13.485635 -13.485635 -8.0787449e-07 5.3596235e-06 -4.4061271e-06 -3.3771199e-06 -13.485635 0 84900 -13.485635 -13.485635 6.1080761e-09 -5.6079966e-08 7.7584773e-08 -3.1805788e-09 -13.485635 0 84959 -13.485635 -13.485635 1.8043205e-07 6.7251174e-08 3.160763e-07 1.5796867e-07 -13.485635 0 Loop time of 3.89199 on 1 procs for 469 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 = -13.4856346683 -13.4856346715 -13.4856346715 Force two-norm initial, final = 0.000269908 1.17412e-09 Force max component initial, final = 0.000240576 1.02461e-09 Final line search alpha, max atom move = 1 1.02461e-09 Iterations, force evaluations = 469 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7776 | 3.7776 | 3.7776 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025231 | 0.025231 | 0.025231 | 0.0 | 0.65 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.00 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.02 Other | | 0.08824 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84959 -13.485685 -13.485685 -0.07930328 0.053950304 -0.081654215 -0.21020593 -13.485685 0 85000 -13.485685 -13.485685 0.0033327806 0.0042043756 0.0034075912 0.0023863748 -13.485685 0 85036 -13.485685 -13.485685 -4.8950064e-05 -0.00026493324 3.8884689e-07 0.0001176942 -13.485685 0 Loop time of 1.01149 on 1 procs for 77 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4856847717 -13.485684798 -13.485684798 Force two-norm initial, final = 0.00076496 1.37228e-06 Force max component initial, final = 0.000681414 8.58818e-07 Final line search alpha, max atom move = 0.5 4.29409e-07 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97391 | 0.97391 | 0.97391 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041623 | 0.0041623 | 0.0041623 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Other | | 0.03324 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85036 -13.485767 -13.485767 -0.20089732 -0.042322779 -0.17041931 -0.38994986 -13.485767 0 85100 -13.485767 -13.485767 0.0062060906 0.0081640125 0.0055853197 0.0048689396 -13.485767 0 85200 -13.485767 -13.485767 0.00013019022 0.00025924487 -0.00013099973 0.00026232553 -13.485767 0 85251 -13.485767 -13.485767 0.00060171658 3.4038896e-05 0.00099108992 0.00078002091 -13.485767 0 Loop time of 2.28798 on 1 procs for 215 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4857670644 -13.4857671452 -13.4857671452 Force two-norm initial, final = 0.00140729 4.09938e-06 Force max component initial, final = 0.00126408 3.21274e-06 Final line search alpha, max atom move = 1 3.21274e-06 Iterations, force evaluations = 215 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1971 | 2.1971 | 2.1971 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012212 | 0.012212 | 0.012212 | 0.0 | 0.53 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.02 Other | | 0.07824 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85251 -13.485882 -13.485882 -0.18142638 0.12319847 -0.18669808 -0.48077954 -13.485882 0 85300 -13.485882 -13.485882 -0.04467041 -0.064997696 -0.025419884 -0.043593649 -13.485882 0 85400 -13.485882 -13.485882 -0.0076024885 -0.0072511833 -0.0089502527 -0.0066060294 -13.485882 0 85500 -13.485882 -13.485882 -0.00017261404 -6.1651249e-05 -0.00032783299 -0.00012835788 -13.485882 0 85600 -13.485882 -13.485882 -6.9223758e-06 6.9597256e-06 -2.4376621e-05 -3.3502319e-06 -13.485882 0 85604 -13.485882 -13.485882 6.1330906e-07 -3.1680339e-06 4.4215018e-06 5.8645934e-07 -13.485882 0 Loop time of 2.72833 on 1 procs for 353 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4858820874 -13.4858822256 -13.4858822256 Force two-norm initial, final = 0.00174961 2.5243e-08 Force max component initial, final = 0.0015585 1.43328e-08 Final line search alpha, max atom move = 0.5 7.16638e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6388 | 2.6388 | 2.6388 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019223 | 0.019223 | 0.019223 | 0.0 | 0.70 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.03 Other | | 0.06956 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85604 -13.486029 -13.486029 -0.23280199 0.15822679 -0.24050706 -0.61612568 -13.486029 0 85700 -13.486029 -13.486029 -0.0025554572 -0.00456524 -0.0053800048 0.0022788732 -13.486029 0 85800 -13.486029 -13.486029 0.00038980934 0.0007032375 0.00065980723 -0.00019361672 -13.486029 0 85900 -13.486029 -13.486029 -2.0876671e-07 -5.0868474e-06 3.8814578e-06 5.7908947e-07 -13.486029 0 85959 -13.486029 -13.486029 4.4845521e-09 1.0381206e-08 -2.5916349e-08 2.89888e-08 -13.486029 0 Loop time of 3.2696 on 1 procs for 355 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4860289868 -13.486029214 -13.486029214 Force two-norm initial, final = 0.00224375 8.67441e-09 Force max component initial, final = 0.00199723 2.13042e-09 Final line search alpha, max atom move = 0.5 1.06521e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1752 | 3.1752 | 3.1752 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019111 | 0.019111 | 0.019111 | 0.0 | 0.58 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.02 Other | | 0.07462 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85959 -13.486208 -13.486208 -0.28328288 0.1933774 -0.29333715 -0.74988889 -13.486208 0 86000 -13.486208 -13.486208 0.0082292933 0.034787911 0.067583776 -0.077683807 -13.486208 0 86100 -13.486208 -13.486208 5.8506605e-05 6.6468275e-05 3.2547362e-05 7.6504178e-05 -13.486208 0 86200 -13.486208 -13.486208 -3.0111852e-06 -4.9531591e-06 -6.2898225e-06 2.2094259e-06 -13.486208 0 86239 -13.486208 -13.486208 8.257747e-07 6.4476261e-07 1.0998907e-07 1.7225724e-06 -13.486208 0 Loop time of 2.6591 on 1 procs for 280 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 = -13.4862076349 -13.4862079719 -13.4862079719 Force two-norm initial, final = 0.00273221 6.39354e-09 Force max component initial, final = 0.00243082 5.58386e-09 Final line search alpha, max atom move = 1 5.58386e-09 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5853 | 2.5853 | 2.5853 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027748 | 0.027748 | 0.027748 | 0.0 | 1.04 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.02 Other | | 0.04551 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86239 -13.486418 -13.486418 -0.33340491 0.2286306 -0.3461722 -0.88267314 -13.486418 0 86300 -13.486418 -13.486418 -0.0017502447 0.0010646446 -0.00083820369 -0.0054771749 -13.486418 0 86400 -13.486418 -13.486418 -0.0027274825 -0.003372536 -0.0013801778 -0.0034297339 -13.486418 0 86500 -13.486418 -13.486418 -0.00061943642 -0.0014046989 0.0018436888 -0.0022972992 -13.486418 0 86600 -13.486418 -13.486418 6.4075226e-05 -0.00013659923 -0.00015633079 0.0004851557 -13.486418 0 86700 -13.486418 -13.486418 -0.00020757836 -0.00049102751 -0.0006243092 0.00049260163 -13.486418 0 86800 -13.486418 -13.486418 -0.0011106467 -0.0010047038 -0.0010410432 -0.0012861931 -13.486418 0 86900 -13.486418 -13.486418 -3.0151145e-05 1.3421087e-05 4.1232129e-05 -0.00014510665 -13.486418 0 86960 -13.486418 -13.486418 2.3231301e-07 -1.6901146e-05 1.178204e-05 5.816045e-06 -13.486418 0 Loop time of 6.34337 on 1 procs for 721 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4864178591 -13.4864183265 -13.4864183265 Force two-norm initial, final = 0.0032178 1.68152e-07 Force max component initial, final = 0.00286123 5.47851e-08 Final line search alpha, max atom move = 0.5 2.73925e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1481 | 6.1481 | 6.1481 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043267 | 0.043267 | 0.043267 | 0.0 | 0.68 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.02 Other | | 0.1504 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86960 -13.48666 -13.48666 -0.31313281 0.45861166 -0.39504861 -1.0029615 -13.48666 0 87000 -13.486661 -13.486661 -0.0089147181 -0.020955069 -0.0025624633 -0.0032266216 -13.486661 0 87100 -13.486661 -13.486661 -0.00038522833 0.00010693651 -0.00048937697 -0.00077324452 -13.486661 0 87200 -13.486661 -13.486661 -0.00013000343 -0.00015875114 -0.00018533408 -4.5925063e-05 -13.486661 0 87300 -13.486661 -13.486661 -5.321826e-05 -6.6772914e-05 3.817978e-05 -0.00013106165 -13.486661 0 87315 -13.486661 -13.486661 -8.253308e-09 4.029653e-07 -1.8120471e-07 -2.4652052e-07 -13.486661 0 Loop time of 2.90278 on 1 procs for 355 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4866599641 -13.4866605719 -13.4866605719 Force two-norm initial, final = 0.00385794 3.62389e-08 Force max component initial, final = 0.00325111 8.90094e-09 Final line search alpha, max atom move = 0.5 4.45047e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8251 | 2.8251 | 2.8251 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019708 | 0.019708 | 0.019708 | 0.0 | 0.68 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.02 Other | | 0.05716 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87315 -13.486934 -13.486934 -0.43293221 0.29779596 -0.45191161 -1.144681 -13.486934 0 87400 -13.486934 -13.486934 0.001861647 0.009497359 0.016021803 -0.019934221 -13.486934 0 87500 -13.486934 -13.486934 0.0035750319 0.0064575426 0.0035185973 0.00074895593 -13.486934 0 87600 -13.486934 -13.486934 0.0044311397 0.002788094 0.0052694106 0.0052359144 -13.486934 0 87700 -13.486934 -13.486934 2.044821e-05 1.6011638e-05 9.9703212e-06 3.5362671e-05 -13.486934 0 87800 -13.486934 -13.486934 -2.5913369e-05 -4.0271194e-05 -4.7333928e-05 9.8650163e-06 -13.486934 0 87900 -13.486934 -13.486934 2.2865138e-06 -5.1809751e-06 -1.548635e-06 1.3589151e-05 -13.486934 0 87992 -13.486934 -13.486934 -1.4668222e-06 -1.8416803e-06 -3.98489e-06 1.4261036e-06 -13.486934 0 Loop time of 5.05097 on 1 procs for 677 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 = -13.4869336857 -13.4869344738 -13.4869344738 Force two-norm initial, final = 0.00417738 1.65548e-08 Force max component initial, final = 0.00371046 1.29168e-08 Final line search alpha, max atom move = 1 1.29168e-08 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8877 | 4.8877 | 4.8877 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053143 | 0.053143 | 0.053143 | 0.0 | 1.05 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.02 Other | | 0.1089 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87992 -13.487238 -13.487238 -0.48156829 0.33351938 -0.50480309 -1.2734212 -13.487238 0 88000 -13.487239 -13.487239 0.061023424 0.22939325 0.12396418 -0.17028716 -13.487239 0 88100 -13.487239 -13.487239 0.004337927 -0.015964844 0.0022266476 0.026751977 -13.487239 0 88200 -13.487239 -13.487239 -0.0001016365 -8.3193309e-05 -4.8669366e-05 -0.00017304681 -13.487239 0 88300 -13.487239 -13.487239 5.6141817e-06 7.5876963e-06 1.0309831e-05 -1.0549824e-06 -13.487239 0 88347 -13.487239 -13.487239 -7.0736884e-09 -9.4615421e-09 -6.3998969e-09 -5.3596261e-09 -13.487239 0 Loop time of 2.84667 on 1 procs for 355 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4872382374 -13.487239214 -13.487239214 Force two-norm initial, final = 0.00465125 2.15992e-09 Force max component initial, final = 0.00412771 4.64693e-10 Final line search alpha, max atom move = 0.5 2.32346e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7603 | 2.7603 | 2.7603 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020254 | 0.020254 | 0.020254 | 0.0 | 0.71 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.03 Other | | 0.06526 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88347 -13.487573 -13.487573 -0.5295589 0.36944753 -0.55770861 -1.4004156 -13.487573 0 88400 -13.487574 -13.487574 -0.073637023 -0.14310144 -0.12044588 0.042636254 -13.487574 0 88500 -13.487574 -13.487574 -0.062306489 -0.040614346 -0.074853838 -0.071451281 -13.487574 0 88600 -13.487574 -13.487574 0.00082661167 0.0010687694 0.0024338336 -0.001022768 -13.487574 0 88700 -13.487574 -13.487574 -5.843988e-05 0.004671005 -0.0025357698 -0.0023105549 -13.487574 0 88702 -13.487574 -13.487574 -9.3047768e-06 -1.8215327e-05 -4.2636496e-06 -5.4353535e-06 -13.487574 0 Loop time of 3.54148 on 1 procs for 355 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4875732751 -13.4875744577 -13.4875744577 Force two-norm initial, final = 0.00512007 1.19878e-06 Force max component initial, final = 0.00453928 2.25838e-07 Final line search alpha, max atom move = 0.5 1.12919e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4189 | 3.4189 | 3.4189 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 0.52 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.02 Other | | 0.1034 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88702 -13.487939 -13.487939 -0.47169396 0.60149673 -0.61064726 -1.4059314 -13.487939 0 88800 -13.48794 -13.48794 0.013589158 0.020457145 -0.0016258629 0.021936193 -13.48794 0 88900 -13.48794 -13.48794 7.5613719e-05 -3.6070874e-05 0.00016436588 9.8546152e-05 -13.48794 0 89000 -13.48794 -13.48794 1.5875093e-05 2.4165619e-05 5.6574378e-06 1.7802223e-05 -13.48794 0 89035 -13.48794 -13.48794 -2.2043217e-07 -2.8637754e-07 -1.2280179e-07 -2.5211717e-07 -13.48794 0 Loop time of 3.04602 on 1 procs for 333 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 = -13.4879388973 -13.4879402233 -13.4879402233 Force two-norm initial, final = 0.00543555 1.49369e-09 Force max component initial, final = 0.00455708 9.28219e-10 Final line search alpha, max atom move = 1 9.28219e-10 Iterations, force evaluations = 333 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9767 | 2.9767 | 2.9767 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017652 | 0.017652 | 0.017652 | 0.0 | 0.58 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.02 Other | | 0.05096 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89035 -13.488335 -13.488335 -0.62393349 0.4406846 -0.66341576 -1.6490693 -13.488335 0 89100 -13.488336 -13.488336 -0.0059754184 -0.033445769 -0.031904397 0.047423911 -13.488336 0 89200 -13.488336 -13.488336 0.017363408 0.022764003 0.033142526 -0.0038163046 -13.488336 0 89300 -13.488336 -13.488336 -0.0037119069 -0.0030041941 -0.0028712063 -0.0052603202 -13.488336 0 89390 -13.488336 -13.488336 -2.1045617e-07 3.9667575e-06 -4.9660077e-06 3.6788167e-07 -13.488336 0 Loop time of 3.22916 on 1 procs for 355 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4883348069 -13.4883364502 -13.4883364502 Force two-norm initial, final = 0.00604108 5.25349e-07 Force max component initial, final = 0.00534509 7.53457e-08 Final line search alpha, max atom move = 0.5 3.76728e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1303 | 3.1303 | 3.1303 | 0.0 | 96.94 Neigh | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.05 Comm | 0.019463 | 0.019463 | 0.019463 | 0.0 | 0.60 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.02 Other | | 0.0771 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89390 -13.48876 -13.48876 -0.66946395 0.47736158 -0.71636165 -1.7693918 -13.48876 0 89400 -13.488761 -13.488761 -0.25105172 -0.85849763 -0.30252908 0.40787155 -13.488761 0 89500 -13.488762 -13.488762 0.041611837 0.088720002 0.036487723 -0.00037221457 -13.488762 0 89600 -13.488762 -13.488762 -0.0029284765 -0.0034214115 -0.0025621005 -0.0028019174 -13.488762 0 89700 -13.488762 -13.488762 0.0004345231 0.00033809981 0.00031035944 0.00065511006 -13.488762 0 89745 -13.488762 -13.488762 -4.149374e-06 -1.4483282e-06 -5.5427488e-06 -5.4570451e-06 -13.488762 0 Loop time of 3.4902 on 1 procs for 355 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4887599568 -13.4887618495 -13.4887618495 Force two-norm initial, final = 0.00649061 5.64388e-07 Force max component initial, final = 0.00573497 9.17237e-08 Final line search alpha, max atom move = 0.5 4.58619e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3939 | 3.3939 | 3.3939 | 0.0 | 97.24 Neigh | 0.0020282 | 0.0020282 | 0.0020282 | 0.0 | 0.06 Comm | 0.020031 | 0.020031 | 0.020031 | 0.0 | 0.57 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.02 Other | | 0.07344 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89745 -13.489214 -13.489214 -0.71398227 0.51432315 -0.76929368 -1.8869763 -13.489214 0 89800 -13.489216 -13.489216 0.14471044 0.28089503 0.21430762 -0.061071326 -13.489216 0 89900 -13.489216 -13.489216 -0.0044685014 -0.0089300581 -0.015956481 0.011481035 -13.489216 0 90000 -13.489216 -13.489216 -7.2171091e-05 0.00032039567 0.0025470994 -0.0030840083 -13.489216 0 90100 -13.489216 -13.489216 9.1151562e-05 9.0578876e-05 8.6636572e-05 9.6239238e-05 -13.489216 0 90200 -13.489216 -13.489216 -5.1537334e-07 4.55682e-07 -1.9324318e-07 -1.8085588e-06 -13.489216 0 90300 -13.489216 -13.489216 -1.4222511e-07 -1.9052047e-07 -1.5541964e-07 -8.0735213e-08 -13.489216 0 90370 -13.489216 -13.489216 2.1385481e-08 4.0143957e-08 2.7090511e-08 -3.0780264e-09 -13.489216 0 Loop time of 5.58217 on 1 procs for 625 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 = -13.4892137061 -13.4892158623 -13.4892158623 Force two-norm initial, final = 0.00693222 1.59451e-10 Force max component initial, final = 0.00611595 1.30108e-10 Final line search alpha, max atom move = 1 1.30108e-10 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3895 | 5.3895 | 5.3895 | 0.0 | 96.55 Neigh | 0.002351 | 0.002351 | 0.002351 | 0.0 | 0.04 Comm | 0.053386 | 0.053386 | 0.053386 | 0.0 | 0.96 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.02 Other | | 0.1357 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 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 : 90370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90370 -13.489696 -13.489696 -0.82775612 0.40036739 -0.83816788 -2.0454679 -13.489696 0 90400 -13.489698 -13.489698 0.0076447424 0.010226336 0.0075077226 0.0052001682 -13.489698 0 90500 -13.489698 -13.489698 0.0039172253 0.0032293705 0.0019365318 0.0065857737 -13.489698 0 90600 -13.489698 -13.489698 6.2982459e-05 0.00051165786 0.00021696485 -0.00053967534 -13.489698 0 90700 -13.489698 -13.489698 -6.0614734e-05 -6.8067247e-05 -6.8983309e-05 -4.4793645e-05 -13.489698 0 90800 -13.489698 -13.489698 1.2926364e-06 5.1820441e-06 -1.1034972e-05 9.7308367e-06 -13.489698 0 90900 -13.489698 -13.489698 6.557476e-06 4.0561691e-07 4.4307957e-05 -2.5041146e-05 -13.489698 0 91000 -13.489698 -13.489698 -2.3034734e-06 -2.4149648e-06 -5.192043e-06 6.9658765e-07 -13.489698 0 91076 -13.489698 -13.489698 -2.7301779e-09 -4.9720313e-09 -1.3288376e-10 -3.0856187e-09 -13.489698 0 Loop time of 5.40193 on 1 procs for 706 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4896955781 -13.4896980627 -13.4896980627 Force two-norm initial, final = 0.00740945 1.88559e-09 Force max component initial, final = 0.00662949 3.55407e-10 Final line search alpha, max atom move = 0.5 1.77703e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2502 | 5.2502 | 5.2502 | 0.0 | 97.19 Neigh | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.03 Comm | 0.038514 | 0.038514 | 0.038514 | 0.0 | 0.71 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.02 Other | | 0.11 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 91076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91076 -13.490206 -13.490206 -0.80015677 0.58825654 -0.87533955 -2.1133873 -13.490206 0 91100 -13.490208 -13.490208 -0.16142396 -0.34544164 -0.11289793 -0.02593232 -13.490208 0 91200 -13.490208 -13.490208 0.011925398 0.022205066 -0.068526678 0.082097806 -13.490208 0 91300 -13.490208 -13.490208 0.013900774 0.0073787274 0.016607967 0.017715628 -13.490208 0 91400 -13.490208 -13.490208 0.0032187244 0.0029147102 0.0064577295 0.00028373336 -13.490208 0 91500 -13.490208 -13.490208 -0.00064481295 -0.00077406849 -8.9814164e-05 -0.0010705562 -13.490208 0 91600 -13.490208 -13.490208 -0.00045040767 -0.00043746415 -0.0006924676 -0.00022129124 -13.490208 0 91700 -13.490208 -13.490208 -3.5543178e-05 4.2069338e-06 -6.7446753e-05 -4.3389714e-05 -13.490208 0 91792 -13.490208 -13.490208 6.0785002e-07 2.2357138e-06 -2.3723284e-06 1.9601646e-06 -13.490208 0 Loop time of 5.57816 on 1 procs for 716 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4902056045 -13.4902083203 -13.4902083203 Force two-norm initial, final = 0.00778975 4.93391e-08 Force max component initial, final = 0.00684944 8.58445e-09 Final line search alpha, max atom move = 0.5 4.29223e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4073 | 5.4073 | 5.4073 | 0.0 | 96.94 Neigh | 0.0023592 | 0.0023592 | 0.0023592 | 0.0 | 0.04 Comm | 0.038257 | 0.038257 | 0.038257 | 0.0 | 0.69 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.02 Other | | 0.1289 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 91792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91792 -13.490742 -13.490742 -0.9114123 0.54871724 -0.96414804 -2.3188061 -13.490742 0 91800 -13.490744 -13.490744 0.097373205 0.12985461 0.10157049 0.06069452 -13.490744 0 91900 -13.490745 -13.490745 0.0024632283 0.015986932 -0.013439488 0.0048422412 -13.490745 0 91985 -13.490745 -13.490745 -0.00060567631 -0.00133073 0.00077751639 -0.0012638153 -13.490745 0 Loop time of 1.77253 on 1 procs for 193 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4907423591 -13.4907454558 -13.4907454558 Force two-norm initial, final = 0.00846995 6.46708e-06 Force max component initial, final = 0.00751501 4.31259e-06 Final line search alpha, max atom move = 1 4.31259e-06 Iterations, force evaluations = 193 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7293 | 1.7293 | 1.7293 | 0.0 | 97.56 Neigh | 0.0023308 | 0.0023308 | 0.0023308 | 0.0 | 0.13 Comm | 0.010779 | 0.010779 | 0.010779 | 0.0 | 0.61 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.02 Other | | 0.02968 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 91985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91985 -13.491305 -13.491305 -0.81106248 0.70159383 -0.9805308 -2.1542505 -13.491305 0 92000 -13.491308 -13.491308 0.088193594 0.18238157 0.07379278 0.0084064369 -13.491308 0 92100 -13.491309 -13.491309 0.047414597 0.14523955 -0.084749929 0.081754172 -13.491309 0 92200 -13.491309 -13.491309 0.023618431 0.031236301 0.010297887 0.029321104 -13.491309 0 92300 -13.491309 -13.491309 0.0011247671 0.00050743034 0.0016065545 0.0012603164 -13.491309 0 92400 -13.491309 -13.491309 7.062187e-05 9.5556046e-05 5.0737029e-05 6.5572535e-05 -13.491309 0 92500 -13.491309 -13.491309 2.8998994e-05 6.1765915e-05 -6.0024905e-05 8.5255973e-05 -13.491309 0 92600 -13.491309 -13.491309 -3.4827012e-07 -2.0257854e-07 -1.2049223e-06 3.6269045e-07 -13.491309 0 92691 -13.491309 -13.491309 -5.2080307e-10 -5.7273221e-10 -7.9090309e-10 -1.987739e-10 -13.491309 0 Loop time of 4.99884 on 1 procs for 706 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4913053267 -13.4913086017 -13.4913086017 Force two-norm initial, final = 0.00815705 1.03229e-10 Force max component initial, final = 0.0069815 2.19533e-11 Final line search alpha, max atom move = 0.5 1.09766e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7836 | 4.7836 | 4.7836 | 0.0 | 95.69 Neigh | 0.0023842 | 0.0023842 | 0.0023842 | 0.0 | 0.05 Comm | 0.066342 | 0.066342 | 0.066342 | 0.0 | 1.33 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.03 Other | | 0.145 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 92691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92691 -13.491893 -13.491893 -0.81319803 0.76113093 -1.0338906 -2.1668344 -13.491893 0 92700 -13.491896 -13.491896 -0.26458495 -0.20039212 -0.10681515 -0.48654757 -13.491896 0 92800 -13.491897 -13.491897 -0.15926521 -0.15044172 -0.16008029 -0.16727361 -13.491897 0 92900 -13.491897 -13.491897 0.00079118744 -0.032885387 -0.00023037794 0.035489327 -13.491897 0 93000 -13.491897 -13.491897 0.00066793637 0.0049433003 0.0027294009 -0.0056688921 -13.491897 0 93100 -13.491897 -13.491897 -0.00072376446 0.0012504237 -0.0012310033 -0.0021907138 -13.491897 0 93200 -13.491897 -13.491897 3.1632101e-06 -1.3541338e-05 3.7148875e-05 -1.4117906e-05 -13.491897 0 93300 -13.491897 -13.491897 1.2159132e-05 2.4736571e-05 4.4982702e-07 1.1290997e-05 -13.491897 0 93400 -13.491897 -13.491897 -1.8526918e-07 -2.4436521e-07 -1.3229281e-07 -1.7914953e-07 -13.491897 0 93500 -13.491897 -13.491897 2.4774069e-08 -2.5349903e-08 1.1485823e-07 -1.5186117e-08 -13.491897 0 93600 -13.491897 -13.491897 1.1157993e-08 -9.3862425e-09 3.0134458e-08 1.2725762e-08 -13.491897 0 93700 -13.491897 -13.491897 -8.2009694e-09 -1.2496225e-08 -3.6378665e-09 -8.4688165e-09 -13.491897 0 93781 -13.491897 -13.491897 7.7512723e-11 -1.1346035e-10 6.6603863e-11 2.7939465e-10 -13.491897 0 Loop time of 9.39447 on 1 procs for 1090 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 = -13.4918933022 -13.4918967044 -13.4918967044 Force two-norm initial, final = 0.00832761 2.85276e-12 Force max component initial, final = 0.00702208 9.05441e-13 Final line search alpha, max atom move = 1 9.05441e-13 Iterations, force evaluations = 1090 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0993 | 9.0993 | 9.0993 | 0.0 | 96.86 Neigh | 0.001945 | 0.001945 | 0.001945 | 0.0 | 0.02 Comm | 0.058143 | 0.058143 | 0.058143 | 0.0 | 0.62 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0018504 | 0.0018504 | 0.0018504 | 0.0 | 0.02 Other | | 0.2329 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 93781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93781 -13.492505 -13.492505 -1.0950803 0.54716687 -1.1178477 -2.7145601 -13.492505 0 93800 -13.492509 -13.492509 0.029289346 0.072049846 0.24795447 -0.23213628 -13.492509 0 93900 -13.492509 -13.492509 0.133608 0.14189718 0.20088702 0.058039821 -13.492509 0 94000 -13.492509 -13.492509 0.006349594 0.0057418412 0.005559062 0.007747879 -13.492509 0 94100 -13.492509 -13.492509 0.0076558364 0.0083731542 0.0055892819 0.0090050731 -13.492509 0 94200 -13.492509 -13.492509 -0.00095349708 -0.0016472938 8.3580976e-05 -0.0012967784 -13.492509 0 94300 -13.492509 -13.492509 0.00011724046 -0.00018073403 0.00010293416 0.00042952127 -13.492509 0 94400 -13.492509 -13.492509 6.3642941e-05 0.00022000547 -7.6420432e-05 4.7343788e-05 -13.492509 0 94487 -13.492509 -13.492509 -1.3081785e-10 -5.9993162e-08 -1.0527921e-08 7.012863e-08 -13.492509 0 Loop time of 5.48377 on 1 procs for 706 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4925050054 -13.4925091006 -13.4925091006 Force two-norm initial, final = 0.00983195 2.97434e-08 Force max component initial, final = 0.00879687 6.77787e-09 Final line search alpha, max atom move = 0.5 3.38893e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3213 | 5.3213 | 5.3213 | 0.0 | 97.04 Neigh | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.04 Comm | 0.038651 | 0.038651 | 0.038651 | 0.0 | 0.70 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.02 Other | | 0.1202 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 94487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94487 -13.493141 -13.493141 -0.98924807 0.7816095 -1.1387343 -2.6106194 -13.493141 0 94500 -13.493144 -13.493144 -0.31057607 -0.14356367 -0.39205515 -0.39610938 -13.493144 0 94600 -13.493145 -13.493145 -0.036871381 -0.13786762 -0.035398134 0.062651613 -13.493145 0 94700 -13.493145 -13.493145 0.001447659 -0.0093502749 0.04106606 -0.027372808 -13.493145 0 94800 -13.493145 -13.493145 -0.00064746663 0.0082981268 -0.0080459934 -0.0021945333 -13.493145 0 94900 -13.493145 -13.493145 -6.3597263e-05 -9.1774069e-05 -7.1979768e-05 -2.7037953e-05 -13.493145 0 95000 -13.493145 -13.493145 8.365215e-08 7.3582514e-07 1.6816474e-07 -6.5303342e-07 -13.493145 0 95100 -13.493145 -13.493145 1.6934019e-08 1.8004992e-08 -3.6860222e-09 3.6483087e-08 -13.493145 0 95194 -13.493145 -13.493145 8.0933996e-10 1.0418758e-09 5.1451768e-10 8.716264e-10 -13.493145 0 Loop time of 6.42542 on 1 procs for 707 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4931408517 -13.4931450279 -13.4931450279 Force two-norm initial, final = 0.00973636 5.67734e-12 Force max component initial, final = 0.00845974 3.37605e-12 Final line search alpha, max atom move = 0.5 1.68803e-12 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.203 | 6.203 | 6.203 | 0.0 | 96.54 Neigh | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.03 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 1.58 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.02 Other | | 0.1179 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 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 : 95194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95194 -13.493798 -13.493798 -1.0208385 0.82174542 -1.1906125 -2.6936485 -13.493798 0 95200 -13.493801 -13.493801 -0.42320827 -0.42134634 -0.60791326 -0.24036521 -13.493801 0 95300 -13.493802 -13.493802 0.021244372 -0.070021817 0.071509372 0.062245563 -13.493802 0 95400 -13.493802 -13.493802 -0.014566524 0.022545788 -0.032144064 -0.034101297 -13.493802 0 95500 -13.493802 -13.493802 0.0066886075 0.0016595319 0.0080919039 0.010314387 -13.493802 0 95600 -13.493802 -13.493802 -0.00029599934 0.0043566525 -0.0035751041 -0.0016695464 -13.493802 0 95700 -13.493802 -13.493802 -1.2003473e-05 3.9596299e-05 -6.5956338e-05 -9.6503785e-06 -13.493802 0 95800 -13.493802 -13.493802 -6.5298599e-07 5.3615261e-07 -2.4493541e-06 -4.5756528e-08 -13.493802 0 95854 -13.493802 -13.493802 -4.3054679e-07 -2.7082534e-07 -6.6373504e-07 -3.5707997e-07 -13.493802 0 Loop time of 4.9046 on 1 procs for 660 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4937975554 -13.4938020118 -13.4938020118 Force two-norm initial, final = 0.0100784 2.67035e-09 Force max component initial, final = 0.00872852 2.15072e-09 Final line search alpha, max atom move = 1 2.15072e-09 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7105 | 4.7105 | 4.7105 | 0.0 | 96.04 Neigh | 0.0019741 | 0.0019741 | 0.0019741 | 0.0 | 0.04 Comm | 0.066922 | 0.066922 | 0.066922 | 0.0 | 1.36 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.02 Other | | 0.1238 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 95854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95854 -13.494474 -13.494474 -1.0500316 0.86235753 -1.2421278 -2.7703244 -13.494474 0 95900 -13.494478 -13.494478 -0.0042613426 -0.0013488296 -0.015615762 0.0041805638 -13.494478 0 96000 -13.494479 -13.494479 -0.0014920752 0.0065965138 0.019398267 -0.030471007 -13.494479 0 96100 -13.494479 -13.494479 0.0031538402 0.0037864638 0.0042307006 0.0014443562 -13.494479 0 96200 -13.494479 -13.494479 0.0001320892 8.8539222e-05 -5.3508275e-05 0.00036123664 -13.494479 0 96227 -13.494479 -13.494479 -9.0256047e-07 -3.0288758e-06 -5.074996e-06 5.3961904e-06 -13.494479 0 Loop time of 2.94474 on 1 procs for 373 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.494473861 -13.494478586 -13.494478586 Force two-norm initial, final = 0.0104021 1.7664e-07 Force max component initial, final = 0.00897669 4.19659e-08 Final line search alpha, max atom move = 0.5 2.09829e-08 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8673 | 2.8673 | 2.8673 | 0.0 | 97.37 Neigh | 0.0016611 | 0.0016611 | 0.0016611 | 0.0 | 0.06 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 0.67 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.02 Other | | 0.05516 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 96227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96227 -13.495168 -13.495168 -1.0766087 0.90345442 -1.2932046 -2.8400761 -13.495168 0 96300 -13.495173 -13.495173 0.0076180338 0.0033188302 0.023575536 -0.004040265 -13.495173 0 96400 -13.495173 -13.495173 -0.0072354904 -0.0028895151 -0.0035126391 -0.015304317 -13.495173 0 96500 -13.495173 -13.495173 0.011895532 0.022379687 -0.0032574001 0.016564308 -13.495173 0 96600 -13.495173 -13.495173 -0.0053902802 -0.00058588703 -0.010139459 -0.0054454947 -13.495173 0 96700 -13.495173 -13.495173 -4.4713888e-05 -7.8243414e-05 4.5903304e-05 -0.00010180156 -13.495173 0 96800 -13.495173 -13.495173 1.4252178e-06 1.3817566e-06 2.1936418e-06 7.0025505e-07 -13.495173 0 96900 -13.495173 -13.495173 5.0617153e-07 5.3316944e-07 4.3129957e-07 5.5404557e-07 -13.495173 0 96948 -13.495173 -13.495173 -2.7152965e-09 -3.7661222e-09 -1.6147711e-09 -2.7649963e-09 -13.495173 0 Loop time of 6.63695 on 1 procs for 721 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4951681578 -13.4951731361 -13.4951731361 Force two-norm initial, final = 0.0107061 9.05702e-11 Force max component initial, final = 0.0092024 2.04632e-11 Final line search alpha, max atom move = 0.5 1.02316e-11 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3783 | 6.3783 | 6.3783 | 0.0 | 96.10 Neigh | 0.0038362 | 0.0038362 | 0.0038362 | 0.0 | 0.06 Comm | 0.096893 | 0.096893 | 0.096893 | 0.0 | 1.46 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.02 Other | | 0.1563 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96948 -13.495879 -13.495879 -1.100335 0.94505094 -1.3437395 -2.9023165 -13.495879 0 97000 -13.495884 -13.495884 0.028859341 -0.046689213 0.13840905 -0.0051418134 -13.495884 0 97100 -13.495884 -13.495884 0.00025469791 0.00024628185 -9.4690761e-05 0.00061250264 -13.495884 0 97200 -13.495884 -13.495884 0.00071114468 -0.00085520337 0.00021431591 0.0027743215 -13.495884 0 97300 -13.495884 -13.495884 4.5307633e-06 -7.8836048e-06 -1.7372181e-05 3.8848076e-05 -13.495884 0 97400 -13.495884 -13.495884 1.2787646e-05 3.3081345e-05 -9.6192953e-06 1.4900889e-05 -13.495884 0 97500 -13.495884 -13.495884 4.5679396e-07 1.3735456e-06 2.2434196e-07 -2.2750564e-07 -13.495884 0 97600 -13.495884 -13.495884 -2.5013647e-07 7.5243492e-08 -5.7217456e-07 -2.5347835e-07 -13.495884 0 97652 -13.495884 -13.495884 -9.3856822e-09 4.6142107e-09 -2.4058505e-08 -8.7127522e-09 -13.495884 0 Loop time of 6.04581 on 1 procs for 704 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4958786756 -13.4958838882 -13.4958838882 Force two-norm initial, final = 0.0109886 1.0534e-10 Force max component initial, final = 0.00940375 7.79498e-11 Final line search alpha, max atom move = 0.5 3.89749e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8567 | 5.8567 | 5.8567 | 0.0 | 96.87 Neigh | 0.0039871 | 0.0039871 | 0.0039871 | 0.0 | 0.07 Comm | 0.054235 | 0.054235 | 0.054235 | 0.0 | 0.90 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.02 Other | | 0.1296 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97652 -13.496603 -13.496603 -1.1209644 0.98714136 -1.3936473 -2.9563874 -13.496603 0 97700 -13.496609 -13.496609 0.011582922 0.0027596612 0.0060155572 0.025973547 -13.496609 0 97800 -13.496609 -13.496609 0.00072867308 0.00081322297 0.00066265931 0.00071013696 -13.496609 0 97900 -13.496609 -13.496609 0.00015570293 8.7822688e-05 0.00028344519 9.5840915e-05 -13.496609 0 98000 -13.496609 -13.496609 7.2804822e-05 -0.00010990148 0.00022989569 9.8420261e-05 -13.496609 0 98007 -13.496609 -13.496609 3.8365478e-08 4.0457269e-06 -5.028808e-06 1.0981776e-06 -13.496609 0 Loop time of 2.95158 on 1 procs for 355 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4966034738 -13.4966088972 -13.4966088972 Force two-norm initial, final = 0.0112478 1.07325e-07 Force max component initial, final = 0.00957861 2.09844e-08 Final line search alpha, max atom move = 0.5 1.04922e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8547 | 2.8547 | 2.8547 | 0.0 | 96.72 Neigh | 0.0036213 | 0.0036213 | 0.0036213 | 0.0 | 0.12 Comm | 0.019799 | 0.019799 | 0.019799 | 0.0 | 0.67 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.02 Other | | 0.07263 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98007 -13.49734 -13.49734 -1.1382315 1.02973 -1.4428148 -3.0016098 -13.49734 0 98100 -13.497346 -13.497346 0.0042906166 -0.083726147 0.025775695 0.070822302 -13.497346 0 98200 -13.497346 -13.497346 0.0095961455 0.0054840183 0.016899474 0.006404944 -13.497346 0 98300 -13.497346 -13.497346 -0.00016206624 0.0023520753 0.0027409064 -0.0055791805 -13.497346 0 98378 -13.497346 -13.497346 -2.4821432e-05 -2.472142e-05 -2.5476911e-05 -2.4265966e-05 -13.497346 0 Loop time of 3.20885 on 1 procs for 371 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4973404288 -13.4973460355 -13.4973460355 Force two-norm initial, final = 0.011482 2.93641e-07 Force max component initial, final = 0.00972479 8.25397e-08 Final line search alpha, max atom move = 0.5 4.12699e-08 Iterations, force evaluations = 371 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1046 | 3.1046 | 3.1046 | 0.0 | 96.75 Neigh | 0.0036438 | 0.0036438 | 0.0036438 | 0.0 | 0.11 Comm | 0.037825 | 0.037825 | 0.037825 | 0.0 | 1.18 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.02 Other | | 0.06195 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98378 -13.498087 -13.498087 -1.1518793 1.0727691 -1.491124 -3.0372831 -13.498087 0 98400 -13.498092 -13.498092 0.043420501 0.05623024 0.045639935 0.028391327 -13.498092 0 98500 -13.498093 -13.498093 -0.0054913137 0.054821957 -0.050250042 -0.021045856 -13.498093 0 98600 -13.498093 -13.498093 -0.0015367841 -0.0014899168 -0.0018520626 -0.0012683728 -13.498093 0 98633 -13.498093 -13.498093 3.2397298e-05 -5.5791903e-06 6.3401952e-05 3.9369133e-05 -13.498093 0 Loop time of 2.23091 on 1 procs for 255 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4980872213 -13.4980929809 -13.4980929809 Force two-norm initial, final = 0.0116892 2.83642e-07 Force max component initial, final = 0.00984001 2.05402e-07 Final line search alpha, max atom move = 1 2.05402e-07 Iterations, force evaluations = 255 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1383 | 2.1383 | 2.1383 | 0.0 | 95.85 Neigh | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 0.16 Comm | 0.026134 | 0.026134 | 0.026134 | 0.0 | 1.17 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.02 Other | | 0.06228 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48337 ave 48337 max 48337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48337 Ave neighs/atom = 416.698 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 : 98633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98633 -13.498841 -13.498841 -1.1615125 1.1163303 -1.5383212 -3.0625465 -13.498841 0 98700 -13.498847 -13.498847 -0.10307415 -0.066226113 -0.14222061 -0.10077572 -13.498847 0 98800 -13.498847 -13.498847 0.0011130594 0.0016641146 0.0012988562 0.00037620737 -13.498847 0 98900 -13.498847 -13.498847 -0.00043808315 -0.00081480025 -0.00047997855 -1.9470663e-05 -13.498847 0 98988 -13.498847 -13.498847 -5.4107023e-09 -6.8285156e-09 -1.0254261e-08 8.506702e-10 -13.498847 0 Loop time of 2.68238 on 1 procs for 355 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4988413324 -13.4988472056 -13.4988472056 Force two-norm initial, final = 0.0118672 4.29783e-09 Force max component initial, final = 0.0099215 1.14633e-09 Final line search alpha, max atom move = 0.5 5.73163e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6049 | 2.6049 | 2.6049 | 0.0 | 97.11 Neigh | 0.0039351 | 0.0039351 | 0.0039351 | 0.0 | 0.15 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 0.73 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.03 Other | | 0.05327 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 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 : 98988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98988 -13.4996 -13.4996 -1.1669876 1.1603221 -1.5845069 -3.076778 -13.4996 0 99000 -13.499605 -13.499605 0.2698967 0.86637771 0.50455768 -0.56124528 -13.499605 0 99100 -13.499606 -13.499606 -0.0519319 -0.089866414 -0.060825207 -0.0051040777 -13.499606 0 99200 -13.499606 -13.499606 -0.0019786724 -0.0026148649 -0.0019468681 -0.0013742841 -13.499606 0 99300 -13.499606 -13.499606 -3.0613654e-05 -2.0586846e-05 -2.5420761e-05 -4.5833354e-05 -13.499606 0 99348 -13.499606 -13.499606 -2.3496702e-09 4.1401864e-07 -1.0232175e-06 6.0214983e-07 -13.499606 0 Loop time of 3.66519 on 1 procs for 360 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4996000179 -13.4996059653 -13.4996059653 Force two-norm initial, final = 0.0120148 5.34453e-09 Force max component initial, final = 0.00996725 3.31466e-09 Final line search alpha, max atom move = 0.5 1.65733e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4796 | 3.4796 | 3.4796 | 0.0 | 94.94 Neigh | 0.019832 | 0.019832 | 0.019832 | 0.0 | 0.54 Comm | 0.049761 | 0.049761 | 0.049761 | 0.0 | 1.36 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.02 Other | | 0.115 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 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 : 99348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99348 -13.50036 -13.50036 -1.1678612 1.2047198 -1.6293009 -3.0790026 -13.50036 0 99400 -13.500366 -13.500366 -0.12746238 0.19531194 -0.40414754 -0.17355155 -13.500366 0 99500 -13.500366 -13.500366 -0.0025533275 -0.00078663434 -0.0037180814 -0.0031552668 -13.500366 0 99600 -13.500366 -13.500366 -0.00028529719 -0.00057002056 -1.2914823e-05 -0.00027295619 -13.500366 0 99678 -13.500366 -13.500366 -0.00017635108 -7.9472142e-05 -0.00036030313 -8.9277986e-05 -13.500366 0 Loop time of 2.86212 on 1 procs for 330 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 = -13.5003603117 -13.5003662889 -13.5003662889 Force two-norm initial, final = 0.0121292 1.24569e-06 Force max component initial, final = 0.00997409 1.16714e-06 Final line search alpha, max atom move = 1 1.16714e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7625 | 2.7625 | 2.7625 | 0.0 | 96.52 Neigh | 0.0038452 | 0.0038452 | 0.0038452 | 0.0 | 0.13 Comm | 0.039955 | 0.039955 | 0.039955 | 0.0 | 1.40 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.03 Other | | 0.05503 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 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 : 99678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99678 -13.501119 -13.501119 -1.1640081 1.2494035 -1.6729426 -3.0684853 -13.501119 0 99700 -13.501124 -13.501124 0.18416479 -0.19660508 0.55589919 0.19320027 -13.501124 0 99800 -13.501125 -13.501125 -0.001803601 -0.0033065186 0.0015441489 -0.0036484334 -13.501125 0 99900 -13.501125 -13.501125 -0.0048157294 -0.0014732642 -0.008219873 -0.004754051 -13.501125 0 100000 -13.501125 -13.501125 0.0001014651 -0.00018967442 0.0004640596 3.0010107e-05 -13.501125 0 100100 -13.501125 -13.501125 -0.00016441216 -0.00031219808 -2.1519135e-05 -0.00015951926 -13.501125 0 100200 -13.501125 -13.501125 -2.2615607e-06 -1.9138694e-05 2.2264606e-05 -9.9105939e-06 -13.501125 0 100300 -13.501125 -13.501125 -6.5065198e-07 -2.1828523e-07 -4.8018343e-07 -1.2534873e-06 -13.501125 0 100384 -13.501125 -13.501125 3.6566782e-09 4.6767926e-09 4.2268539e-09 2.066388e-09 -13.501125 0 Loop time of 6.29352 on 1 procs for 706 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5011190111 -13.50112497 -13.50112497 Force two-norm initial, final = 0.0122095 4.67395e-10 Force max component initial, final = 0.00993966 8.57873e-11 Final line search alpha, max atom move = 0.5 4.28937e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0973 | 6.0973 | 6.0973 | 0.0 | 96.88 Neigh | 0.020463 | 0.020463 | 0.020463 | 0.0 | 0.33 Comm | 0.041721 | 0.041721 | 0.041721 | 0.0 | 0.66 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.02 Other | | 0.1324 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 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 : 100384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100384 -13.501873 -13.501873 -1.1545566 1.2945558 -1.7141589 -3.0440668 -13.501873 0 100400 -13.501878 -13.501878 -0.062574824 0.06470388 -0.013129468 -0.23929888 -13.501878 0 100500 -13.501878 -13.501878 0.13203517 0.22162163 0.06243549 0.11204838 -13.501878 0 100600 -13.501878 -13.501878 -0.034938562 0.0080507955 -0.084352117 -0.028514365 -13.501878 0 100700 -13.501879 -13.501879 -0.0038106106 0.010500543 -0.01797896 -0.0039534146 -13.501879 0 100800 -13.501879 -13.501879 0.00033747529 0.00076615865 0.00030439104 -5.8123826e-05 -13.501879 0 100900 -13.501879 -13.501879 -9.6308557e-07 8.558486e-06 2.4700982e-06 -1.3917841e-05 -13.501879 0 101000 -13.501879 -13.501879 -1.3281109e-07 -1.0417894e-07 -8.5496215e-08 -2.0875813e-07 -13.501879 0 101029 -13.501879 -13.501879 2.5069703e-08 1.634942e-08 2.82361e-08 3.062359e-08 -13.501879 0 Loop time of 5.34754 on 1 procs for 645 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5018726709 -13.5018785595 -13.5018785595 Force two-norm initial, final = 0.0122517 1.74997e-10 Force max component initial, final = 0.00986021 9.91955e-11 Final line search alpha, max atom move = 1 9.91955e-11 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1798 | 5.1798 | 5.1798 | 0.0 | 96.86 Neigh | 0.0043004 | 0.0043004 | 0.0043004 | 0.0 | 0.08 Comm | 0.048118 | 0.048118 | 0.048118 | 0.0 | 0.90 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.02 Other | | 0.114 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101029 -13.502618 -13.502618 -1.139685 1.3398646 -1.7538175 -3.0051021 -13.502618 0 101100 -13.502623 -13.502623 -0.061568429 -0.16293942 -0.16545433 0.14368846 -13.502623 0 101200 -13.502623 -13.502623 0.18662705 0.25158834 0.055892281 0.25240051 -13.502623 0 101300 -13.502623 -13.502623 -0.061592683 -0.055795297 -0.054653299 -0.074329453 -13.502623 0 101400 -13.502623 -13.502623 0.009622773 0.021275805 0.0069011348 0.00069137959 -13.502623 0 101500 -13.502623 -13.502623 2.143561e-05 0.00028344088 7.4221208e-06 -0.00022655617 -13.502623 0 101600 -13.502623 -13.502623 -1.5958744e-05 -2.5024829e-06 -1.8437737e-05 -2.6936014e-05 -13.502623 0 101700 -13.502623 -13.502623 -1.4276361e-05 -1.2854812e-05 -1.8344632e-05 -1.162964e-05 -13.502623 0 101733 -13.502623 -13.502623 -2.4656624e-07 -2.6040317e-06 2.0451594e-06 -1.8082641e-07 -13.502623 0 Loop time of 6.59776 on 1 procs for 704 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5026175964 -13.5026233944 -13.5026233944 Force two-norm initial, final = 0.0122561 1.49948e-08 Force max component initial, final = 0.00973365 8.43398e-09 Final line search alpha, max atom move = 0.5 4.21699e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3395 | 6.3395 | 6.3395 | 0.0 | 96.09 Neigh | 0.0036314 | 0.0036314 | 0.0036314 | 0.0 | 0.06 Comm | 0.10609 | 0.10609 | 0.10609 | 0.0 | 1.61 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 0.02 Other | | 0.1469 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 101733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101733 -13.50335 -13.50335 -1.1192251 1.3855886 -1.7921593 -2.9511046 -13.50335 0 101800 -13.503356 -13.503356 -0.079088436 -0.067202035 -0.00034474962 -0.16971852 -13.503356 0 101900 -13.503356 -13.503356 -0.0068107046 0.0048557762 0.0083367883 -0.033624678 -13.503356 0 102000 -13.503356 -13.503356 0.000613146 0.008568193 0.001236128 -0.007964883 -13.503356 0 102100 -13.503356 -13.503356 -5.6345319e-05 -0.00079368814 -0.00050705712 0.0011317093 -13.503356 0 102200 -13.503356 -13.503356 1.790469e-05 1.564133e-05 1.6385238e-05 2.1687501e-05 -13.503356 0 102300 -13.503356 -13.503356 9.0692737e-08 5.1921581e-07 3.5277017e-07 -5.9990777e-07 -13.503356 0 102400 -13.503356 -13.503356 -1.4697944e-08 -8.0324194e-09 -1.0827705e-08 -2.5233706e-08 -13.503356 0 102449 -13.503356 -13.503356 5.8072788e-12 4.2911037e-10 -5.151698e-10 1.0348127e-10 -13.503356 0 Loop time of 6.08889 on 1 procs for 716 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5033503346 -13.5033559201 -13.5033559201 Force two-norm initial, final = 0.0122236 1.37012e-11 Force max component initial, final = 0.0095584 3.46389e-12 Final line search alpha, max atom move = 0.5 1.73194e-12 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8587 | 5.8587 | 5.8587 | 0.0 | 96.22 Neigh | 0.0046041 | 0.0046041 | 0.0046041 | 0.0 | 0.08 Comm | 0.074505 | 0.074505 | 0.074505 | 0.0 | 1.22 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.02 Other | | 0.1494 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 102449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102449 -13.504066 -13.504066 -1.0921036 1.4310945 -1.8273034 -2.8801018 -13.504066 0 102500 -13.504071 -13.504071 0.14110787 0.097561936 -0.010915498 0.33667716 -13.504071 0 102600 -13.504072 -13.504072 0.0077661087 0.11198884 0.021471653 -0.11016216 -13.504072 0 102700 -13.504072 -13.504072 -0.0077915233 -0.012578623 -0.0090879096 -0.0017080379 -13.504072 0 102800 -13.504072 -13.504072 0.00029579401 0.00026275929 0.00035559656 0.00026902616 -13.504072 0 102900 -13.504072 -13.504072 3.7920438e-05 6.9087489e-05 4.4500539e-05 1.7328594e-07 -13.504072 0 103000 -13.504072 -13.504072 5.3521215e-08 -5.557401e-08 -7.8597739e-08 2.9473539e-07 -13.504072 0 103100 -13.504072 -13.504072 -6.1255854e-08 -5.1931588e-08 -2.8408896e-08 -1.0342708e-07 -13.504072 0 103155 -13.504072 -13.504072 5.9318799e-12 2.5977124e-10 -2.4790719e-10 5.9315836e-12 -13.504072 0 Loop time of 7.00461 on 1 procs for 706 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5040661653 -13.5040715144 -13.5040715144 Force two-norm initial, final = 0.012147 3.69683e-11 Force max component initial, final = 0.00932811 8.02731e-12 Final line search alpha, max atom move = 0.5 4.01365e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8228 | 6.8228 | 6.8228 | 0.0 | 97.40 Neigh | 0.0040267 | 0.0040267 | 0.0040267 | 0.0 | 0.06 Comm | 0.043042 | 0.043042 | 0.043042 | 0.0 | 0.61 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.02 Other | | 0.133 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 103155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103155 -13.504761 -13.504761 -1.0583377 1.4765117 -1.859815 -2.7917099 -13.504761 0 103200 -13.504765 -13.504765 -0.17000358 0.19536928 -0.28860973 -0.41677029 -13.504765 0 103300 -13.504766 -13.504766 -0.016269632 0.028762724 -0.060044807 -0.017526813 -13.504766 0 103400 -13.504766 -13.504766 -0.024796151 -0.041255024 0.0011898672 -0.034323295 -13.504766 0 103500 -13.504766 -13.504766 0.0079729424 0.0072313203 -0.0045169301 0.021204437 -13.504766 0 103600 -13.504766 -13.504766 -0.00012705329 -0.00022602157 -9.3174366e-05 -6.1963933e-05 -13.504766 0 103700 -13.504766 -13.504766 -3.9682075e-05 -9.407578e-05 -1.0014146e-05 -1.49563e-05 -13.504766 0 103800 -13.504766 -13.504766 -9.3573161e-07 -4.3756935e-06 3.0359873e-07 1.2648999e-06 -13.504766 0 103861 -13.504766 -13.504766 1.7506862e-10 -5.234987e-09 6.5976791e-09 -8.3748615e-10 -13.504766 0 Loop time of 6.05285 on 1 procs for 706 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5047606799 -13.5047657472 -13.5047657472 Force two-norm initial, final = 0.0120287 3.45571e-10 Force max component initial, final = 0.00904152 7.52994e-11 Final line search alpha, max atom move = 0.5 3.76497e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8509 | 5.8509 | 5.8509 | 0.0 | 96.66 Neigh | 0.0036449 | 0.0036449 | 0.0036449 | 0.0 | 0.06 Comm | 0.055455 | 0.055455 | 0.055455 | 0.0 | 0.92 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.03 Other | | 0.141 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 103861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103861 -13.50543 -13.50543 -1.0180806 1.5221291 -1.8898975 -2.6864734 -13.50543 0 103900 -13.505434 -13.505434 0.15684682 0.01573903 -0.22646273 0.68126415 -13.505434 0 104000 -13.505435 -13.505435 0.019090865 0.014974519 0.05062527 -0.008327195 -13.505435 0 104100 -13.505435 -13.505435 -0.0032110841 0.0093259195 -0.0027433975 -0.016215774 -13.505435 0 104200 -13.505435 -13.505435 -0.0014447963 -0.0015041221 -0.0013812957 -0.0014489712 -13.505435 0 104300 -13.505435 -13.505435 -1.3825601e-05 -9.7688738e-06 1.8353442e-05 -5.0061372e-05 -13.505435 0 104400 -13.505435 -13.505435 2.6463913e-06 1.2369566e-06 1.5533658e-06 5.1488515e-06 -13.505435 0 104500 -13.505435 -13.505435 -7.028868e-07 -6.2874985e-07 -7.0413494e-07 -7.7577562e-07 -13.505435 0 104567 -13.505435 -13.505435 -6.8862305e-12 6.155952e-08 -6.830707e-08 6.7268908e-09 -13.505435 0 Loop time of 5.70399 on 1 procs for 706 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5054298064 -13.5054345199 -13.5054345199 Force two-norm initial, final = 0.0118734 1.11533e-09 Force max component initial, final = 0.00870039 2.88045e-10 Final line search alpha, max atom move = 0.5 1.44023e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5363 | 5.5363 | 5.5363 | 0.0 | 97.06 Neigh | 0.0039718 | 0.0039718 | 0.0039718 | 0.0 | 0.07 Comm | 0.043731 | 0.043731 | 0.043731 | 0.0 | 0.77 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.03 Other | | 0.1182 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 104567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104567 -13.506068 -13.506068 -0.97004723 1.5669175 -1.9163712 -2.560688 -13.506068 0 104600 -13.506072 -13.506072 0.015344208 0.14319838 -0.0046566965 -0.092509058 -13.506072 0 104700 -13.506072 -13.506072 -0.016981343 -0.073132864 0.050027274 -0.02783844 -13.506072 0 104800 -13.506072 -13.506072 0.00082158723 0.00056903023 0.00038160006 0.0015141314 -13.506072 0 104808 -13.506072 -13.506072 -0.0010621712 -0.0019158657 -0.0014998479 0.00022919998 -13.506072 0 Loop time of 2.609 on 1 procs for 241 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 = -13.506068028 -13.506072347 -13.506072347 Force two-norm initial, final = 0.0116721 8.57472e-06 Force max component initial, final = 0.00829277 6.20409e-06 Final line search alpha, max atom move = 1 6.20409e-06 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5132 | 2.5132 | 2.5132 | 0.0 | 96.33 Neigh | 0.0039749 | 0.0039749 | 0.0039749 | 0.0 | 0.15 Comm | 0.016003 | 0.016003 | 0.016003 | 0.0 | 0.61 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.02 Other | | 0.07515 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 104808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104808 -13.506671 -13.506671 -0.98618046 1.5404732 -2.0411932 -2.4578214 -13.506671 0 104900 -13.506675 -13.506675 0.12726054 0.24538466 0.066738834 0.069658133 -13.506675 0 105000 -13.506675 -13.506675 0.0039804747 0.020100743 0.017173099 -0.025332418 -13.506675 0 105100 -13.506675 -13.506675 -0.0020770414 -0.00022533168 -0.0030390338 -0.0029667588 -13.506675 0 105183 -13.506675 -13.506675 -5.9942815e-07 3.5181962e-05 1.2555875e-05 -4.9536121e-05 -13.506675 0 Loop time of 3.12176 on 1 procs for 375 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.506670751 -13.5066746928 -13.5066746928 Force two-norm initial, final = 0.0116108 4.5881e-07 Force max component initial, final = 0.0079594 1.60419e-07 Final line search alpha, max atom move = 0.5 8.02094e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0046 | 3.0046 | 3.0046 | 0.0 | 96.25 Neigh | 0.004657 | 0.004657 | 0.004657 | 0.0 | 0.15 Comm | 0.041476 | 0.041476 | 0.041476 | 0.0 | 1.33 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.03 Other | | 0.07002 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 105183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105183 -13.507232 -13.507232 -0.85151239 1.6545559 -1.9596977 -2.2493953 -13.507232 0 105200 -13.507235 -13.507235 0.42603608 0.16193856 0.95477884 0.16139084 -13.507235 0 105300 -13.507236 -13.507236 0.015198788 -0.0059108915 0.045866974 0.0056402823 -13.507236 0 105400 -13.507236 -13.507236 -0.0010452428 -0.00027929833 -0.0017670495 -0.0010893807 -13.507236 0 105500 -13.507236 -13.507236 0.00031112414 6.5654052e-05 0.00061125227 0.0002564661 -13.507236 0 105538 -13.507236 -13.507236 1.0154365e-08 3.3265323e-07 -2.5266708e-07 -4.9523055e-08 -13.507236 0 Loop time of 2.94862 on 1 procs for 355 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5072324516 -13.5072358652 -13.5072358652 Force two-norm initial, final = 0.0111589 8.19469e-08 Force max component initial, final = 0.00728422 1.4681e-08 Final line search alpha, max atom move = 0.5 7.3405e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8515 | 2.8515 | 2.8515 | 0.0 | 96.70 Neigh | 0.0019791 | 0.0019791 | 0.0019791 | 0.0 | 0.07 Comm | 0.023945 | 0.023945 | 0.023945 | 0.0 | 0.81 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.03 Other | | 0.07021 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 105538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105538 -13.507747 -13.507747 -0.78009599 1.6968049 -1.975106 -2.0619869 -13.507747 0 105600 -13.50775 -13.50775 0.0094599278 -0.023670803 -0.01295243 0.065003016 -13.50775 0 105700 -13.50775 -13.50775 0.0014054735 0.0066436927 -0.00098376842 -0.0014435037 -13.50775 0 105703 -13.50775 -13.50775 -9.9792042e-05 -0.00044325345 0.00021412745 -7.0250123e-05 -13.50775 0 Loop time of 2.26124 on 1 procs for 165 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5077474158 -13.507750334 -13.507750334 Force two-norm initial, final = 0.0108522 2.69274e-06 Force max component initial, final = 0.00667717 1.43526e-06 Final line search alpha, max atom move = 1 1.43526e-06 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1337 | 2.1337 | 2.1337 | 0.0 | 94.36 Neigh | 0.003993 | 0.003993 | 0.003993 | 0.0 | 0.18 Comm | 0.034496 | 0.034496 | 0.034496 | 0.0 | 1.53 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.02 Other | | 0.08861 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 105703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105703 -13.508211 -13.508211 -0.77144319 1.5718284 -2.0222413 -1.8639167 -13.508211 0 105800 -13.508213 -13.508213 0.0017218996 0.032943931 -0.014922932 -0.012855301 -13.508213 0 105900 -13.508213 -13.508213 -1.0056736e-05 -1.036401e-05 -8.4120894e-06 -1.1394108e-05 -13.508213 0 106000 -13.508213 -13.508213 -3.0361979e-07 -1.1439202e-06 2.075358e-07 2.5525042e-08 -13.508213 0 106058 -13.508213 -13.508213 1.3739912e-10 -3.0964525e-10 8.5570531e-10 -1.3386268e-10 -13.508213 0 Loop time of 4.58144 on 1 procs for 355 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5082109084 -13.5082133298 -13.5082133298 Force two-norm initial, final = 0.0103404 2.40578e-10 Force max component initial, final = 0.00654831 6.20054e-11 Final line search alpha, max atom move = 0.5 3.10027e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4329 | 4.4329 | 4.4329 | 0.0 | 96.76 Neigh | 0.002461 | 0.002461 | 0.002461 | 0.0 | 0.05 Comm | 0.050059 | 0.050059 | 0.050059 | 0.0 | 1.09 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.02 Other | | 0.09506 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 106058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106058 -13.508617 -13.508617 -0.61337335 1.7758225 -1.9934892 -1.6224532 -13.508617 0 106100 -13.508619 -13.508619 0.061956744 0.11069822 0.06873394 0.006438076 -13.508619 0 106200 -13.508619 -13.508619 -0.0014633523 -0.0033504588 -0.0031242215 0.0020846234 -13.508619 0 106300 -13.508619 -13.508619 -9.8476401e-06 -1.8783586e-05 -1.6767753e-05 6.0084186e-06 -13.508619 0 106400 -13.508619 -13.508619 -2.8164253e-07 -3.5873514e-07 -3.7640293e-07 -1.0978951e-07 -13.508619 0 106417 -13.508619 -13.508619 8.3249865e-10 1.3465779e-08 2.3119656e-08 -3.4087939e-08 -13.508619 0 Loop time of 2.8768 on 1 procs for 359 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5086169257 -13.5086188466 -13.5086188466 Force two-norm initial, final = 0.0101799 7.03996e-10 Force max component initial, final = 0.00645506 1.33046e-10 Final line search alpha, max atom move = 0.5 6.65229e-11 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7902 | 2.7902 | 2.7902 | 0.0 | 96.99 Neigh | 0.002403 | 0.002403 | 0.002403 | 0.0 | 0.08 Comm | 0.022771 | 0.022771 | 0.022771 | 0.0 | 0.79 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.03 Other | | 0.06042 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 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 : 106417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106417 -13.50896 -13.50896 -0.5174196 1.8130683 -1.995514 -1.3698131 -13.50896 0 106500 -13.508961 -13.508961 -0.0040763189 -0.0074551068 0.0094108282 -0.014184678 -13.508961 0 106600 -13.508961 -13.508961 -0.00063108696 -0.00012332409 -0.00089203139 -0.0008779054 -13.508961 0 106700 -13.508961 -13.508961 -1.5690057e-05 -1.9140731e-05 -5.0823382e-06 -2.2847103e-05 -13.508961 0 106722 -13.508961 -13.508961 -6.9953031e-06 -4.5587543e-07 -9.6420056e-06 -1.0888028e-05 -13.508961 0 Loop time of 2.35824 on 1 procs for 305 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 = -13.5089596707 -13.5089611234 -13.5089611234 Force two-norm initial, final = 0.00983947 4.72691e-08 Force max component initial, final = 0.0064615 3.52557e-08 Final line search alpha, max atom move = 1 3.52557e-08 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2889 | 2.2889 | 2.2889 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018345 | 0.018345 | 0.018345 | 0.0 | 0.78 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.03 Other | | 0.05025 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106722 -13.509234 -13.509234 -0.41338849 1.8479613 -1.9926746 -1.0954522 -13.509234 0 106800 -13.509235 -13.509235 -0.024572464 0.034735074 -0.04066034 -0.067792126 -13.509235 0 106900 -13.509235 -13.509235 -0.0019956019 -0.0028535773 -0.0053747392 0.0022415109 -13.509235 0 107000 -13.509235 -13.509235 -0.0056212003 -0.012478162 -0.00029494163 -0.0040904978 -13.509235 0 107100 -13.509235 -13.509235 9.2990186e-05 0.00048965239 5.7404964e-05 -0.00026808679 -13.509235 0 107200 -13.509235 -13.509235 0.00029896705 0.00017156614 0.00035182254 0.00037351248 -13.509235 0 107300 -13.509235 -13.509235 -3.7241932e-06 -1.5297984e-05 -9.9118963e-06 1.4037301e-05 -13.509235 0 107400 -13.509235 -13.509235 -4.3788912e-06 -3.1374985e-06 -4.4709851e-06 -5.5281899e-06 -13.509235 0 107466 -13.509235 -13.509235 -2.2715948e-10 1.9308608e-08 -3.4671943e-09 -1.6522892e-08 -13.509235 0 Loop time of 5.82964 on 1 procs for 744 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5092336939 -13.5092347266 -13.5092347266 Force two-norm initial, final = 0.00951885 6.3211e-10 Force max component initial, final = 0.0064522 1.53018e-10 Final line search alpha, max atom move = 0.5 7.65092e-11 Iterations, force evaluations = 744 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6348 | 5.6348 | 5.6348 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045332 | 0.045332 | 0.045332 | 0.0 | 0.78 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.03 Other | | 0.1477 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107466 -13.509434 -13.509434 -0.30146593 1.8801299 -1.984788 -0.79973967 -13.509434 0 107500 -13.509434 -13.509434 -0.00014282156 0.0057389027 0.0025883629 -0.0087557303 -13.509434 0 107595 -13.509434 -13.509434 6.3535918e-05 0.00015811816 4.9514605e-05 -1.7025005e-05 -13.509434 0 Loop time of 1.27555 on 1 procs for 129 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.5094336933 -13.5094343772 -13.5094343772 Force two-norm initial, final = 0.00924028 1.1061e-06 Force max component initial, final = 0.00642659 5.11946e-07 Final line search alpha, max atom move = 1 5.11946e-07 Iterations, force evaluations = 129 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2457 | 1.2457 | 1.2457 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080738 | 0.0080738 | 0.0080738 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.02 Other | | 0.02148 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107595 -13.509555 -13.509555 -0.1819257 1.909357 -1.9717362 -0.48339788 -13.509555 0 107600 -13.509555 -13.509555 -0.38219554 -0.53333929 -0.51198291 -0.10126443 -13.509555 0 107700 -13.509555 -13.509555 -0.00021711298 -0.00050920696 0.00023683304 -0.000378965 -13.509555 0 107796 -13.509555 -13.509555 7.7092486e-05 0.00010072078 0.00010452142 2.6035257e-05 -13.509555 0 Loop time of 1.74292 on 1 procs for 201 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 = -13.509554599 -13.5095550288 -13.5095550288 Force two-norm initial, final = 0.00903022 4.7787e-07 Force max component initial, final = 0.00638427 3.38442e-07 Final line search alpha, max atom move = 1 3.38442e-07 Iterations, force evaluations = 201 401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6956 | 1.6956 | 1.6956 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012535 | 0.012535 | 0.012535 | 0.0 | 0.72 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.02 Other | | 0.0343 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107796 -13.509592 -13.509592 -0.055300161 1.9348339 -1.9534493 -0.1472851 -13.509592 0 107800 -13.509592 -13.509592 0.035343784 -0.078681553 -0.043463193 0.2281761 -13.509592 0 107900 -13.509592 -13.509592 0.0014052807 -0.00047222917 0.0016994691 0.0029886021 -13.509592 0 108000 -13.509592 -13.509592 -0.00015080787 -5.847883e-05 -0.00011138339 -0.00028256139 -13.509592 0 108100 -13.509592 -13.509592 7.7046436e-06 9.6151951e-06 2.0136729e-06 1.1485063e-05 -13.509592 0 108151 -13.509592 -13.509592 -5.1384579e-09 -8.9143349e-09 -3.2677619e-09 -3.2332768e-09 -13.509592 0 Loop time of 3.08054 on 1 procs for 355 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5095916502 -13.5095919481 -13.5095919481 Force two-norm initial, final = 0.00891578 8.64687e-10 Force max component initial, final = 0.00632502 1.69988e-10 Final line search alpha, max atom move = 0.5 8.4994e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9631 | 2.9631 | 2.9631 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023101 | 0.023101 | 0.023101 | 0.0 | 0.75 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.03 Other | | 0.09334 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:17:26 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.63443 5.63443 5.63443 Created orthogonal box = (0 0 0) to (6.90074 3.98414 188.676) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.20098 7.96829 9.75912 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 = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 1 1 23 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -13.250882 -13.250882 368.48788 -29.083032 -29.083032 1163.6297 -13.250882 0 100 -13.455235 -13.455235 -2.1912215 -9.2080726 0.1586086 2.4757996 -13.455235 0 200 -13.456718 -13.456718 4.070056 5.7868095 2.9829701 3.4403885 -13.456718 0 300 -13.457091 -13.457091 -0.42261248 -0.99146884 -0.33299749 0.056628877 -13.457091 0 400 -13.457118 -13.457118 0.17461732 0.5094973 -0.31625658 0.33061125 -13.457118 0 500 -13.457123 -13.457123 0.0037027034 -0.13573724 -0.23072997 0.37757532 -13.457123 0 600 -13.457124 -13.457124 -0.0054323578 0.14322325 0.10572236 -0.26524268 -13.457124 0 700 -13.457125 -13.457125 -0.012151936 0.10606942 -0.1413542 -0.0011710307 -13.457125 0 800 -13.457412 -13.457412 -15.268612 -7.8286436 -9.0777356 -28.899457 -13.457412 0 900 -13.49418 -13.49418 -2.0709016 -1.6478072 -1.7262775 -2.83862 -13.49418 0 1000 -13.497788 -13.497788 -4.7570669 -15.43422 7.1167283 -5.9537091 -13.497788 0 1100 -13.500593 -13.500593 1.972315 7.3033111 1.5124742 -2.8988402 -13.500593 0 1200 -13.501655 -13.501655 -1.9948072 -6.0240661 -1.6033919 1.6430366 -13.501655 0 1300 -13.504745 -13.504745 -1.6912277 -0.33995023 -1.8112804 -2.9224524 -13.504745 0 1400 -13.505196 -13.505196 -0.32648962 -0.33492746 -0.52313609 -0.12140532 -13.505196 0 1500 -13.505529 -13.505529 -2.79671 6.730623 -8.0497859 -7.070967 -13.505529 0 1600 -13.505886 -13.505886 0.86219669 0.63608471 1.2344002 0.71610517 -13.505886 0 1700 -13.505994 -13.505994 1.2832795 3.9049598 -1.4535316 1.3984104 -13.505994 0 1800 -13.506057 -13.506057 -0.78714234 -1.331988 -0.77367762 -0.25576144 -13.506057 0 1900 -13.506081 -13.506081 -0.12772047 -0.21377969 0.29420456 -0.46358629 -13.506081 0 2000 -13.506089 -13.506089 -0.057972312 -0.10431704 -0.17405172 0.10445183 -13.506089 0 2100 -13.506091 -13.506091 -0.032610577 -0.054018325 -0.023007675 -0.020805729 -13.506091 0 2200 -13.506094 -13.506094 -0.078537951 -0.25773096 0.24537388 -0.22325677 -13.506094 0 2300 -13.506105 -13.506105 0.24717258 0.27480084 0.18273339 0.2839835 -13.506105 0 2400 -13.506107 -13.506107 0.088137157 0.39483638 -0.040333693 -0.090091217 -13.506107 0 2500 -13.506109 -13.506109 0.028538353 0.0069004896 0.020826372 0.057888197 -13.506109 0 2600 -13.506109 -13.506109 -0.036959404 -0.023269612 -0.022401575 -0.065207026 -13.506109 0 2700 -13.506109 -13.506109 -0.033800512 0.00076256367 -0.055037333 -0.047126768 -13.506109 0 2800 -13.506109 -13.506109 -0.015333712 -0.01693515 -0.01906535 -0.010000636 -13.506109 0 2900 -13.506109 -13.506109 -0.00068157324 0.0063283616 0.0013190688 -0.0096921501 -13.506109 0 3000 -13.506109 -13.506109 -0.0026728417 -0.0099487382 -0.0042791641 0.0062093772 -13.506109 0 3100 -13.506109 -13.506109 -0.00037776187 -0.0018009073 -0.00041395425 0.0010815759 -13.506109 0 3200 -13.506109 -13.506109 0.00027830954 0.00037301613 0.00015718341 0.00030472908 -13.506109 0 3300 -13.506109 -13.506109 -0.0001792204 -0.00018921157 -0.00016453133 -0.0001839183 -13.506109 0 3400 -13.506109 -13.506109 0.00013571765 9.3649207e-05 0.00022693129 8.657246e-05 -13.506109 0 3461 -13.506109 -13.506109 6.0545898e-05 6.0183812e-05 2.0748134e-05 0.00010070575 -13.506109 0 Loop time of 27.829 on 1 procs for 3461 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 = -13.250882373 -13.5061088993 -13.5061088993 Force two-norm initial, final = 3.94345 4.12443e-07 Force max component initial, final = 3.76749 3.26057e-07 Final line search alpha, max atom move = 1 3.26057e-07 Iterations, force evaluations = 3461 6909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.132 | 26.132 | 26.132 | 0.0 | 93.90 Neigh | 0.81145 | 0.81145 | 0.81145 | 0.0 | 2.92 Comm | 0.28446 | 0.28446 | 0.28446 | 0.0 | 1.02 Output | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5997 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 715 Dangerous builds = 425 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 : 3461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3461 -13.249382 -13.249382 366.64452 76.555478 -131.55031 1154.9284 -13.249382 0 3500 -13.446575 -13.446575 -7.9980844 -39.132614 9.5338834 5.6044778 -13.446575 0 3600 -13.451729 -13.451729 -0.73736291 -0.18546793 -0.89136369 -1.1352571 -13.451729 0 3700 -13.453035 -13.453035 0.55492871 0.19431265 1.1610665 0.30940695 -13.453035 0 3800 -13.47268 -13.47268 32.163334 22.59435 -19.688726 93.584378 -13.47268 0 3900 -13.491137 -13.491137 5.843635 11.204579 18.066628 -11.740302 -13.491137 0 4000 -13.498593 -13.498593 -2.9418162 -4.1190389 -2.5148503 -2.1915595 -13.498593 0 4100 -13.501625 -13.501625 -0.32029615 -0.70321486 0.95498055 -1.2126541 -13.501625 0 4200 -13.505369 -13.505369 0.53794304 0.28750881 1.0435093 0.28281104 -13.505369 0 4300 -13.506361 -13.506361 6.5609431 9.1268477 4.1063437 6.4496379 -13.506361 0 4400 -13.507162 -13.507162 0.10178824 -0.87446993 -0.26687555 1.4467102 -13.507162 0 4500 -13.508825 -13.508825 -0.18038642 -0.3271453 -0.33066346 0.11664951 -13.508825 0 4600 -13.509 -13.509 0.25913266 2.2631103 -0.84968484 -0.63602753 -13.509 0 4700 -13.509122 -13.509122 -0.55148937 0.67116328 -0.11047671 -2.2151547 -13.509122 0 4800 -13.509151 -13.509151 0.54576688 1.0421963 0.037017763 0.55808656 -13.509151 0 4900 -13.509166 -13.509166 1.3468146 2.6005603 0.72718204 0.71270155 -13.509166 0 5000 -13.509172 -13.509172 -0.23944289 -0.065608851 -0.4790634 -0.17365643 -13.509172 0 5100 -13.509175 -13.509175 0.021969263 0.23348295 -0.45553549 0.28796033 -13.509175 0 5200 -13.509176 -13.509176 0.080470755 0.044264711 0.044537594 0.15260996 -13.509176 0 5300 -13.509177 -13.509177 -0.052456 -0.10067224 -0.027584765 -0.029110998 -13.509177 0 5400 -13.509177 -13.509177 -0.035161009 -0.13667344 0.040720924 -0.0095305087 -13.509177 0 5500 -13.509178 -13.509178 -0.093747591 -0.12799079 -0.11625867 -0.03699331 -13.509178 0 5600 -13.509178 -13.509178 -0.0017956345 -0.019529912 0.016448254 -0.0023052458 -13.509178 0 5700 -13.509178 -13.509178 -0.0037644558 0.0091524889 -0.0013040363 -0.01914182 -13.509178 0 5800 -13.509178 -13.509178 0.014108024 -0.0019243128 0.013877494 0.030370892 -13.509178 0 5900 -13.509178 -13.509178 -0.018771482 -0.012199745 -0.02335564 -0.020759061 -13.509178 0 6000 -13.509178 -13.509178 -0.013952782 -0.0067657159 -0.021430542 -0.013662089 -13.509178 0 6100 -13.509178 -13.509178 0.0022234401 -0.0010727268 0.0036642349 0.0040788122 -13.509178 0 6200 -13.509178 -13.509178 0.00037285793 0.00048520292 -0.00020716586 0.00084053673 -13.509178 0 6300 -13.509178 -13.509178 -4.9003248e-06 -3.3760966e-05 8.0195724e-05 -6.1135732e-05 -13.509178 0 6308 -13.509178 -13.509178 -0.00013273963 -2.9229149e-05 -0.00015913647 -0.00020985328 -13.509178 0 Loop time of 22.8301 on 1 procs for 2847 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 = -13.2493821716 -13.5091782412 -13.5091782412 Force two-norm initial, final = 3.94089 9.10895e-07 Force max component initial, final = 3.73984 6.79541e-07 Final line search alpha, max atom move = 1 6.79541e-07 Iterations, force evaluations = 2847 5681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.3 | 21.3 | 21.3 | 0.0 | 93.30 Neigh | 0.71145 | 0.71145 | 0.71145 | 0.0 | 3.12 Comm | 0.28539 | 0.28539 | 0.28539 | 0.0 | 1.25 Output | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5321 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 697 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 : 6308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6308 -13.4782 -13.4782 48.874254 -56.503558 76.899227 126.22709 -13.4782 0 6400 -13.48533 -13.48533 -0.88765119 -1.5324153 -1.0715437 -0.058994544 -13.48533 0 6500 -13.48546 -13.48546 -0.07015421 0.12340829 -0.27932321 -0.054547707 -13.48546 0 6600 -13.48546 -13.48546 -0.025539088 -0.12197384 0.029647381 0.015709196 -13.48546 0 6700 -13.48546 -13.48546 -0.012331649 -0.018140599 -0.014036759 -0.0048175887 -13.48546 0 6800 -13.48546 -13.48546 -0.00073331766 0.0038370007 -0.0040121935 -0.0020247602 -13.48546 0 6900 -13.48546 -13.48546 -0.00011313216 -0.00015828024 -0.00019155548 1.043926e-05 -13.48546 0 7000 -13.48546 -13.48546 -1.7231336e-05 7.5792444e-05 -5.6457513e-05 -7.1028939e-05 -13.48546 0 7057 -13.48546 -13.48546 6.9601681e-07 5.0156304e-06 -2.5582859e-06 -3.6929411e-07 -13.48546 0 Loop time of 6.25573 on 1 procs for 749 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4781999045 -13.4854603007 -13.4854603007 Force two-norm initial, final = 0.519824 2.54469e-08 Force max component initial, final = 0.408692 1.62759e-08 Final line search alpha, max atom move = 0.5 8.13796e-09 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9737 | 5.9737 | 5.9737 | 0.0 | 95.49 Neigh | 0.064859 | 0.064859 | 0.064859 | 0.0 | 1.04 Comm | 0.063124 | 0.063124 | 0.063124 | 0.0 | 1.01 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 0.03 Other | | 0.1523 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7057 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7057 -13.48545 -13.48545 0.018397006 -0.011898944 0.019438933 0.04765103 -13.48545 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 7057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7057 -13.48545 -13.48545 0.018397006 -0.011898944 0.019438933 0.04765103 -13.48545 0 7100 -13.48545 -13.48545 0.00014775663 0.00038468136 -0.00018330558 0.00024189411 -13.48545 0 7200 -13.48545 -13.48545 1.4767499e-05 3.2992949e-05 -2.4934704e-05 3.6244253e-05 -13.48545 0 7300 -13.48545 -13.48545 1.0009114e-06 1.4268166e-06 -1.2310997e-07 1.6990276e-06 -13.48545 0 7400 -13.48545 -13.48545 2.5181324e-08 4.5687563e-08 -9.4861461e-10 3.0805023e-08 -13.48545 0 7500 -13.48545 -13.48545 -1.0228955e-09 6.7101512e-09 -5.3712567e-09 -4.4075811e-09 -13.48545 0 7600 -13.48545 -13.48545 1.8226429e-09 2.4637905e-09 7.2313448e-11 2.9318247e-09 -13.48545 0 7608 -13.48545 -13.48545 -5.965796e-10 -7.3900824e-09 3.1466415e-09 2.4537021e-09 -13.48545 0 Loop time of 4.13979 on 1 procs for 551 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 = -13.4854498196 -13.485449821 -13.485449821 Force two-norm initial, final = 0.000174601 2.75425e-11 Force max component initial, final = 0.000154466 2.39558e-11 Final line search alpha, max atom move = 1 2.39558e-11 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.013 | 4.013 | 4.013 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040165 | 0.040165 | 0.040165 | 0.0 | 0.97 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.03 Other | | 0.08536 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7608 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7608 -13.485447 -13.485447 0.0055511917 -0.0031541845 0.0062103536 0.013597406 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 7608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7608 -13.485447 -13.485447 0.0055511917 -0.0031541845 0.0062103536 0.013597406 -13.485447 0 7700 -13.485447 -13.485447 0.00054878226 0.0011159293 5.8249495e-05 0.00047216802 -13.485447 0 7800 -13.485447 -13.485447 6.4951755e-05 9.1440399e-05 8.411634e-05 1.9298527e-05 -13.485447 0 7900 -13.485447 -13.485447 -4.1421643e-06 1.1072237e-05 -1.6188184e-05 -7.310546e-06 -13.485447 0 7963 -13.485447 -13.485447 -3.662705e-09 -7.3210834e-09 -9.0981749e-09 5.4311435e-09 -13.485447 0 Loop time of 2.44515 on 1 procs for 355 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854473776 -13.4854473777 -13.4854473777 Force two-norm initial, final = 5.07375e-05 4.32098e-09 Force max component initial, final = 4.40776e-05 1.26286e-09 Final line search alpha, max atom move = 0.5 6.31428e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3644 | 2.3644 | 2.3644 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.91 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.03 Other | | 0.05776 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7963 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7963 -13.485453 -13.485453 -0.0072938154 0.0055931009 -0.0070183235 -0.020456224 -13.485453 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 7963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7963 -13.485453 -13.485453 -0.0072938154 0.0055931009 -0.0070183235 -0.020456224 -13.485453 0 8000 -13.485453 -13.485453 -0.0018488845 -0.0024379083 -0.0010269464 -0.0020817987 -13.485453 0 8100 -13.485453 -13.485453 2.4923495e-05 6.840294e-05 -2.1600246e-05 2.7967791e-05 -13.485453 0 8200 -13.485453 -13.485453 7.4064234e-05 -8.0940613e-06 2.238612e-06 0.00022804815 -13.485453 0 8300 -13.485453 -13.485453 -7.6712761e-06 -7.5449664e-07 -1.4918367e-05 -7.3409643e-06 -13.485453 0 8387 -13.485453 -13.485453 5.6942048e-10 -1.1710737e-07 9.2391283e-09 1.095765e-07 -13.485453 0 Loop time of 3.24744 on 1 procs for 424 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854529715 -13.4854529718 -13.4854529718 Force two-norm initial, final = 7.34221e-05 4.59893e-09 Force max component initial, final = 6.63112e-05 9.20259e-10 Final line search alpha, max atom move = 0.5 4.60129e-10 Iterations, force evaluations = 424 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1435 | 3.1435 | 3.1435 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02593 | 0.02593 | 0.02593 | 0.0 | 0.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.03 Other | | 0.07707 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8387 -13.485449 -13.485449 0.0052528228 -0.0038903407 0.0051631172 0.014485692 -13.485449 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 8387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8387 -13.485449 -13.485449 0.0052528228 -0.0038903407 0.0051631172 0.014485692 -13.485449 0 8400 -13.485449 -13.485449 0.00016521701 -0.0022488883 0.0031243222 -0.00037978289 -13.485449 0 8500 -13.485449 -13.485449 1.7454341e-06 6.432558e-06 -8.4734771e-08 -1.1115208e-06 -13.485449 0 8600 -13.485449 -13.485449 -4.5427859e-07 -3.9056572e-07 -6.4851381e-07 -3.2375625e-07 -13.485449 0 8677 -13.485449 -13.485449 7.153895e-08 2.8928053e-08 1.0410898e-07 8.1579813e-08 -13.485449 0 Loop time of 2.69152 on 1 procs for 290 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 = -13.48544917 -13.4854491701 -13.4854491701 Force two-norm initial, final = 5.21957e-05 4.40094e-10 Force max component initial, final = 4.69571e-05 3.37481e-10 Final line search alpha, max atom move = 1 3.37481e-10 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6009 | 2.6009 | 2.6009 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018187 | 0.018187 | 0.018187 | 0.0 | 0.68 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.02 Other | | 0.07169 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8677 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8677 -13.485447 -13.485447 0.0020415284 -0.0017032447 0.0018558411 0.0059719888 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 8677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8677 -13.485447 -13.485447 0.0020415284 -0.0017032447 0.0018558411 0.0059719888 -13.485447 0 8700 -13.485447 -13.485447 -6.4796227e-05 -2.9566846e-06 -0.00014901882 -4.2413172e-05 -13.485447 0 8800 -13.485447 -13.485447 1.6485538e-05 -1.8802972e-05 6.349106e-05 4.7685254e-06 -13.485447 0 8900 -13.485447 -13.485447 2.0048739e-07 3.0166568e-05 -4.0438002e-05 1.0872896e-05 -13.485447 0 8993 -13.485447 -13.485447 8.8608049e-08 1.0576819e-06 1.3211305e-07 -9.2397085e-07 -13.485447 0 Loop time of 2.39599 on 1 procs for 316 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 = -13.4854473777 -13.4854473777 -13.4854473777 Force two-norm initial, final = 2.125e-05 6.26835e-09 Force max component initial, final = 1.93589e-05 3.4286e-09 Final line search alpha, max atom move = 1 3.4286e-09 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3112 | 2.3112 | 2.3112 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 0.98 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.03 Other | | 0.0605 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8993 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8993 -13.485448 -13.485448 -0.0011697855 0.0004846153 -0.0014513049 -0.0025426669 -13.485448 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 8993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8993 -13.485448 -13.485448 -0.0011697855 0.0004846153 -0.0014513049 -0.0025426669 -13.485448 0 9000 -13.485448 -13.485448 5.3078243e-07 4.3615373e-06 9.9107035e-06 -1.2679894e-05 -13.485448 0 9001 -13.485448 -13.485448 5.3078243e-07 4.3615373e-06 9.9107035e-06 -1.2679894e-05 -13.485448 0 Loop time of 0.119083 on 1 procs for 8 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854475947 -13.4854475947 -13.4854475947 Force two-norm initial, final = 9.97224e-06 4.17086e-07 Force max component initial, final = 8.24235e-06 1.42767e-07 Final line search alpha, max atom move = 0.5 7.13834e-08 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11275 | 0.11275 | 0.11275 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.56 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.03 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.02 Other | | 0.00561 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9001 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9001 -13.485447 -13.485447 0.00098689085 -0.00051077959 0.0011490369 0.0023224153 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 9001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9001 -13.485447 -13.485447 0.00098689085 -0.00051077959 0.0011490369 0.0023224153 -13.485447 0 9012 -13.485447 -13.485447 8.1377245e-07 1.3753772e-06 1.4866468e-06 -4.2070663e-07 -13.485447 0 Loop time of 0.188595 on 1 procs for 11 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.485447235 -13.485447235 -13.485447235 Force two-norm initial, final = 8.81251e-06 9.15872e-08 Force max component initial, final = 7.52838e-06 2.17598e-08 Final line search alpha, max atom move = 0.5 1.08799e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18158 | 0.18158 | 0.18158 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048304 | 0.0048304 | 0.0048304 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Other | | 0.002151 | | | 1.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9012 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9012 -13.485447 -13.485447 0.00018434464 3.2947134e-05 0.00031381869 0.00020626811 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 9012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9012 -13.485447 -13.485447 0.00018434464 3.2947134e-05 0.00031381869 0.00020626811 -13.485447 0 9034 -13.485447 -13.485447 -6.4802633e-05 -6.7511201e-05 -6.6852616e-05 -6.0044084e-05 -13.485447 0 Loop time of 0.16174 on 1 procs for 22 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 = -13.4854473777 -13.4854473777 -13.4854473777 Force two-norm initial, final = 1.36062e-06 3.64902e-07 Force max component initial, final = 1.01728e-06 2.18845e-07 Final line search alpha, max atom move = 1 2.18845e-07 Iterations, force evaluations = 22 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15689 | 0.15689 | 0.15689 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.02 Other | | 0.003616 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9034 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9034 -13.485447 -13.485447 -5.6213709e-05 -0.00015163545 -0.0001196694 0.00010266373 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 9034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9034 -13.485447 -13.485447 -5.6213709e-05 -0.00015163545 -0.0001196694 0.00010266373 -13.485447 0 9095 -13.485447 -13.485447 -6.6154613e-07 -7.4971266e-06 -5.4249602e-06 1.0937448e-05 -13.485447 0 Loop time of 0.425283 on 1 procs for 61 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 = -13.4854472436 -13.4854472436 -13.4854472436 Force two-norm initial, final = 7.20067e-07 4.65573e-08 Force max component initial, final = 4.91544e-07 3.5455e-08 Final line search alpha, max atom move = 1 3.5455e-08 Iterations, force evaluations = 61 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41249 | 0.41249 | 0.41249 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032086 | 0.0032086 | 0.0032086 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Other | | 0.009503 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9095 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9095 -13.485447 -13.485447 -0.00019278028 4.5054813e-05 -0.0002649387 -0.00035845695 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 9095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9095 -13.485447 -13.485447 -0.00019278028 4.5054813e-05 -0.0002649387 -0.00035845695 -13.485447 0 9100 -13.485447 -13.485447 -6.9847955e-07 -6.1307981e-07 -9.1720835e-07 -5.6515049e-07 -13.485447 0 Loop time of 0.0443358 on 1 procs for 5 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.485447235 -13.485447235 -13.485447235 Force two-norm initial, final = 1.52886e-06 1.25843e-07 Force max component initial, final = 1.16198e-06 4.32086e-08 Final line search alpha, max atom move = 0.5 2.16043e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043051 | 0.043051 | 0.043051 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.02 Other | | 0.000947 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9100 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9100 -13.485447 -13.485447 -0.00039352248 0.0001886154 -0.00046712665 -0.0009020562 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 9100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9100 -13.485447 -13.485447 -0.00039352248 0.0001886154 -0.00046712665 -0.0009020562 -13.485447 0 9200 -13.485447 -13.485447 -8.1350955e-06 1.239142e-06 -1.8664058e-05 -6.9803708e-06 -13.485447 0 9300 -13.485447 -13.485447 -1.6789297e-06 -3.7027435e-06 5.9584653e-07 -1.9298922e-06 -13.485447 0 9400 -13.485447 -13.485447 -6.040854e-08 1.4519737e-08 -1.4489552e-07 -5.0849835e-08 -13.485447 0 9500 -13.485447 -13.485447 2.0346743e-10 -4.3197042e-10 -4.4074793e-09 5.4498521e-09 -13.485447 0 9600 -13.485447 -13.485447 -3.5200619e-10 8.2400625e-10 -1.8313742e-09 -4.865057e-11 -13.485447 0 9700 -13.485447 -13.485447 -3.8758399e-10 4.1038398e-10 -8.8672239e-10 -6.8641356e-10 -13.485447 0 9735 -13.485447 -13.485447 3.8128592e-10 5.8968732e-10 5.8591742e-10 -3.1746971e-11 -13.485447 0 Loop time of 4.78632 on 1 procs for 635 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 = -13.4854473521 -13.4854473521 -13.4854473521 Force two-norm initial, final = 3.45622e-06 2.73752e-12 Force max component initial, final = 2.92412e-06 1.91154e-12 Final line search alpha, max atom move = 1 1.91154e-12 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6404 | 4.6404 | 4.6404 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038797 | 0.038797 | 0.038797 | 0.0 | 0.81 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.03 Other | | 0.1056 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9735 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9735 -13.485447 -13.485447 0.00022150172 -0.00011169916 0.00025894396 0.00051726035 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 9735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9735 -13.485447 -13.485447 0.00022150172 -0.00011169916 0.00025894396 0.00051726035 -13.485447 0 9743 -13.485447 -13.485447 1.7666256e-07 5.1405047e-06 4.3598451e-06 -8.970362e-06 -13.485447 0 Loop time of 0.0704041 on 1 procs for 8 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854472779 -13.4854472779 -13.4854472779 Force two-norm initial, final = 1.96525e-06 8.77044e-08 Force max component initial, final = 1.67676e-06 2.90785e-08 Final line search alpha, max atom move = 0.5 1.45392e-08 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068179 | 0.068179 | 0.068179 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.03 Other | | 0.001572 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9743 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9743 -13.485447 -13.485447 0.00017150161 -7.2389716e-05 0.00021162889 0.00037526565 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 9743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9743 -13.485447 -13.485447 0.00017150161 -7.2389716e-05 0.00021162889 0.00037526565 -13.485447 0 9748 -13.485447 -13.485447 -7.0931767e-07 -8.0929216e-07 -3.4981197e-07 -9.6884888e-07 -13.485447 0 Loop time of 0.033531 on 1 procs for 5 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.485447235 -13.485447235 -13.485447235 Force two-norm initial, final = 1.46688e-06 1.40769e-07 Force max component initial, final = 1.21647e-06 4.88653e-08 Final line search alpha, max atom move = 0.5 2.44327e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03229 | 0.03229 | 0.03229 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.04 Other | | 0.0008299 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9748 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9748 -13.485447 -13.485447 0.00012043896 -4.4170139e-05 0.00015524491 0.00025024212 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 9748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9748 -13.485447 -13.485447 0.00012043896 -4.4170139e-05 0.00015524491 0.00025024212 -13.485447 0 9753 -13.485447 -13.485447 -4.2793616e-07 -6.7400324e-07 1.2243504e-07 -7.3224029e-07 -13.485447 0 Loop time of 0.0352762 on 1 procs for 5 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854472236 -13.4854472236 -13.4854472236 Force two-norm initial, final = 1.01323e-06 1.70228e-07 Force max component initial, final = 8.11189e-07 5.24908e-08 Final line search alpha, max atom move = 0.5 2.62454e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034169 | 0.034169 | 0.034169 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.04 Other | | 0.0007827 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9753 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9753 -13.485447 -13.485447 7.0543345e-05 -9.8655389e-06 0.00010404264 0.00011745294 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 9753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9753 -13.485447 -13.485447 7.0543345e-05 -9.8655389e-06 0.00010404264 0.00011745294 -13.485447 0 9800 -13.485447 -13.485447 2.252968e-05 4.5283128e-05 1.3944227e-05 8.3616857e-06 -13.485447 0 9900 -13.485447 -13.485447 1.7655745e-06 1.0279435e-06 2.6598075e-06 1.6089725e-06 -13.485447 0 10000 -13.485447 -13.485447 -9.3620722e-08 -1.8849487e-07 2.954201e-08 -1.219093e-07 -13.485447 0 10053 -13.485447 -13.485447 -4.6451024e-08 -4.0787666e-08 -6.5143925e-08 -3.3421482e-08 -13.485447 0 Loop time of 2.75459 on 1 procs for 300 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4854472436 -13.4854472436 -13.4854472436 Force two-norm initial, final = 5.42401e-07 2.85682e-10 Force max component initial, final = 3.80737e-07 2.11172e-10 Final line search alpha, max atom move = 1 2.11172e-10 Iterations, force evaluations = 300 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6702 | 2.6702 | 2.6702 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020047 | 0.020047 | 0.020047 | 0.0 | 0.73 Output | 0.014189 | 0.014189 | 0.014189 | 0.0 | 0.52 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.02 Other | | 0.04944 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10053 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10053 -13.485447 -13.485447 -2.9259884e-05 2.8380737e-07 -4.5565809e-05 -4.2497652e-05 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 10053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10053 -13.485447 -13.485447 -2.9259884e-05 2.8380737e-07 -4.5565809e-05 -4.2497652e-05 -13.485447 0 10058 -13.485447 -13.485447 -1.2924536e-08 -1.3071344e-08 -6.4393023e-08 3.8690759e-08 -13.485447 0 Loop time of 0.0752032 on 1 procs for 5 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854472297 -13.4854472297 -13.4854472297 Force two-norm initial, final = 2.19489e-07 2.02136e-08 Force max component initial, final = 1.47707e-07 6.71648e-09 Final line search alpha, max atom move = 0.5 3.35824e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07368 | 0.07368 | 0.07368 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.03 Other | | 0.0009503 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10058 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10058 -13.485447 -13.485447 -4.177058e-05 8.8538018e-06 -5.8483626e-05 -7.5681917e-05 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 10058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10058 -13.485447 -13.485447 -4.177058e-05 8.8538018e-06 -5.8483626e-05 -7.5681917e-05 -13.485447 0 10063 -13.485447 -13.485447 -3.6382807e-08 -3.5340601e-09 -1.3108538e-07 2.5471022e-08 -13.485447 0 Loop time of 0.0697651 on 1 procs for 5 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854472236 -13.4854472236 -13.4854472236 Force two-norm initial, final = 3.30483e-07 3.69127e-08 Force max component initial, final = 2.45332e-07 1.29866e-08 Final line search alpha, max atom move = 0.5 6.49328e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063679 | 0.063679 | 0.063679 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.03 Other | | 0.005634 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10063 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10063 -13.485447 -13.485447 -5.4338236e-05 1.7405629e-05 -7.1468876e-05 -0.00010895146 -13.485447 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 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 : 10063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10063 -13.485447 -13.485447 -5.4338236e-05 1.7405629e-05 -7.1468876e-05 -0.00010895146 -13.485447 0 10100 -13.485447 -13.485447 6.6320745e-06 3.5977073e-06 4.3233341e-06 1.1975182e-05 -13.485447 0 10200 -13.485447 -13.485447 -9.6117537e-08 -1.3277011e-06 -1.1995818e-06 2.2389303e-06 -13.485447 0 10300 -13.485447 -13.485447 -8.5769536e-07 -8.0610825e-07 -7.8447449e-07 -9.8250336e-07 -13.485447 0 10400 -13.485447 -13.485447 -3.5674386e-08 5.7854178e-08 3.0467866e-08 -1.953452e-07 -13.485447 0 10421 -13.485447 -13.485447 1.3083112e-08 1.713019e-08 8.2442718e-09 1.3874875e-08 -13.485447 0 Loop time of 2.86476 on 1 procs for 358 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4854472254 -13.4854472254 -13.4854472254 Force two-norm initial, final = 4.45545e-07 1.66682e-10 Force max component initial, final = 3.53179e-07 5.55295e-11 Final line search alpha, max atom move = 0.5 2.77648e-11 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7694 | 2.7694 | 2.7694 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035016 | 0.035016 | 0.035016 | 0.0 | 1.22 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.03 Other | | 0.05939 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:23 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.63443 5.63443 5.63443 Created orthogonal box = (0 0 0) to (6.90074 3.98414 188.676) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.20098 7.96829 9.75912 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 = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 1 1 23 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -13.250882 -13.250882 368.48788 -29.083032 -29.083032 1163.6297 -13.250882 0 100 -13.455235 -13.455235 -2.1912215 -9.2080726 0.1586086 2.4757996 -13.455235 0 200 -13.456718 -13.456718 4.070056 5.7868095 2.9829701 3.4403885 -13.456718 0 300 -13.457091 -13.457091 -0.42261248 -0.99146884 -0.33299749 0.056628877 -13.457091 0 400 -13.457118 -13.457118 0.17461732 0.5094973 -0.31625658 0.33061125 -13.457118 0 500 -13.457123 -13.457123 0.0037027034 -0.13573724 -0.23072997 0.37757532 -13.457123 0 600 -13.457124 -13.457124 -0.0054323578 0.14322325 0.10572236 -0.26524268 -13.457124 0 700 -13.457125 -13.457125 -0.012151936 0.10606942 -0.1413542 -0.0011710307 -13.457125 0 800 -13.457412 -13.457412 -15.268612 -7.8286436 -9.0777356 -28.899457 -13.457412 0 900 -13.49418 -13.49418 -2.0709016 -1.6478072 -1.7262775 -2.83862 -13.49418 0 1000 -13.497788 -13.497788 -4.7570669 -15.43422 7.1167283 -5.9537091 -13.497788 0 1100 -13.500593 -13.500593 1.972315 7.3033111 1.5124742 -2.8988402 -13.500593 0 1200 -13.501655 -13.501655 -1.9948072 -6.0240661 -1.6033919 1.6430366 -13.501655 0 1300 -13.504745 -13.504745 -1.6912277 -0.33995023 -1.8112804 -2.9224524 -13.504745 0 1400 -13.505196 -13.505196 -0.32648962 -0.33492746 -0.52313609 -0.12140532 -13.505196 0 1500 -13.505529 -13.505529 -2.79671 6.730623 -8.0497859 -7.070967 -13.505529 0 1600 -13.505886 -13.505886 0.86219669 0.63608471 1.2344002 0.71610517 -13.505886 0 1700 -13.505994 -13.505994 1.2832795 3.9049598 -1.4535316 1.3984104 -13.505994 0 1800 -13.506057 -13.506057 -0.78714234 -1.331988 -0.77367762 -0.25576144 -13.506057 0 1900 -13.506081 -13.506081 -0.12772047 -0.21377969 0.29420456 -0.46358629 -13.506081 0 2000 -13.506089 -13.506089 -0.057972312 -0.10431704 -0.17405172 0.10445183 -13.506089 0 2100 -13.506091 -13.506091 -0.032610577 -0.054018325 -0.023007675 -0.020805729 -13.506091 0 2200 -13.506094 -13.506094 -0.078537951 -0.25773096 0.24537388 -0.22325677 -13.506094 0 2300 -13.506105 -13.506105 0.24717258 0.27480084 0.18273339 0.2839835 -13.506105 0 2400 -13.506107 -13.506107 0.088137157 0.39483638 -0.040333693 -0.090091217 -13.506107 0 2500 -13.506109 -13.506109 0.028538353 0.0069004896 0.020826372 0.057888197 -13.506109 0 2600 -13.506109 -13.506109 -0.036959404 -0.023269612 -0.022401575 -0.065207026 -13.506109 0 2700 -13.506109 -13.506109 -0.033800512 0.00076256367 -0.055037333 -0.047126768 -13.506109 0 2800 -13.506109 -13.506109 -0.015333712 -0.01693515 -0.01906535 -0.010000636 -13.506109 0 2900 -13.506109 -13.506109 -0.00068157324 0.0063283616 0.0013190688 -0.0096921501 -13.506109 0 3000 -13.506109 -13.506109 -0.0026728417 -0.0099487382 -0.0042791641 0.0062093772 -13.506109 0 3100 -13.506109 -13.506109 -0.00037776187 -0.0018009073 -0.00041395425 0.0010815759 -13.506109 0 3200 -13.506109 -13.506109 0.00027830954 0.00037301613 0.00015718341 0.00030472908 -13.506109 0 3300 -13.506109 -13.506109 -0.0001792204 -0.00018921157 -0.00016453133 -0.0001839183 -13.506109 0 3400 -13.506109 -13.506109 0.00013571765 9.3649207e-05 0.00022693129 8.657246e-05 -13.506109 0 3461 -13.506109 -13.506109 6.0545898e-05 6.0183812e-05 2.0748134e-05 0.00010070575 -13.506109 0 Loop time of 28.6803 on 1 procs for 3461 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 = -13.250882373 -13.5061088993 -13.5061088993 Force two-norm initial, final = 3.94345 4.12443e-07 Force max component initial, final = 3.76749 3.26057e-07 Final line search alpha, max atom move = 1 3.26057e-07 Iterations, force evaluations = 3461 6909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.584 | 25.584 | 25.584 | 0.0 | 89.21 Neigh | 0.9561 | 0.9561 | 0.9561 | 0.0 | 3.33 Comm | 0.56733 | 0.56733 | 0.56733 | 0.0 | 1.98 Output | 0.019893 | 0.019893 | 0.019893 | 0.0 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.553 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 715 Dangerous builds = 425 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 : 3461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3461 -13.249382 -13.249382 366.64452 76.555478 -131.55031 1154.9284 -13.249382 0 3500 -13.446575 -13.446575 -7.9980844 -39.132614 9.5338834 5.6044778 -13.446575 0 3600 -13.451729 -13.451729 -0.73736291 -0.18546793 -0.89136369 -1.1352571 -13.451729 0 3700 -13.453035 -13.453035 0.55492871 0.19431265 1.1610665 0.30940695 -13.453035 0 3800 -13.47268 -13.47268 32.163334 22.59435 -19.688726 93.584378 -13.47268 0 3900 -13.491137 -13.491137 5.843635 11.204579 18.066628 -11.740302 -13.491137 0 4000 -13.498593 -13.498593 -2.9418162 -4.1190389 -2.5148503 -2.1915595 -13.498593 0 4100 -13.501625 -13.501625 -0.32029615 -0.70321486 0.95498055 -1.2126541 -13.501625 0 4200 -13.505369 -13.505369 0.53794304 0.28750881 1.0435093 0.28281104 -13.505369 0 4300 -13.506361 -13.506361 6.5609431 9.1268477 4.1063437 6.4496379 -13.506361 0 4400 -13.507162 -13.507162 0.10178824 -0.87446993 -0.26687555 1.4467102 -13.507162 0 4500 -13.508825 -13.508825 -0.18038642 -0.3271453 -0.33066346 0.11664951 -13.508825 0 4600 -13.509 -13.509 0.25913266 2.2631103 -0.84968484 -0.63602753 -13.509 0 4700 -13.509122 -13.509122 -0.55148937 0.67116328 -0.11047671 -2.2151547 -13.509122 0 4800 -13.509151 -13.509151 0.54576688 1.0421963 0.037017763 0.55808656 -13.509151 0 4900 -13.509166 -13.509166 1.3468146 2.6005603 0.72718204 0.71270155 -13.509166 0 5000 -13.509172 -13.509172 -0.23944289 -0.065608851 -0.4790634 -0.17365643 -13.509172 0 5100 -13.509175 -13.509175 0.021969263 0.23348295 -0.45553549 0.28796033 -13.509175 0 5200 -13.509176 -13.509176 0.080470755 0.044264711 0.044537594 0.15260996 -13.509176 0 5300 -13.509177 -13.509177 -0.052456 -0.10067224 -0.027584765 -0.029110998 -13.509177 0 5400 -13.509177 -13.509177 -0.035161009 -0.13667344 0.040720924 -0.0095305087 -13.509177 0 5500 -13.509178 -13.509178 -0.093747591 -0.12799079 -0.11625867 -0.03699331 -13.509178 0 5600 -13.509178 -13.509178 -0.0017956345 -0.019529912 0.016448254 -0.0023052458 -13.509178 0 5700 -13.509178 -13.509178 -0.0037644558 0.0091524889 -0.0013040363 -0.01914182 -13.509178 0 5800 -13.509178 -13.509178 0.014108024 -0.0019243128 0.013877494 0.030370892 -13.509178 0 5900 -13.509178 -13.509178 -0.018771482 -0.012199745 -0.02335564 -0.020759061 -13.509178 0 6000 -13.509178 -13.509178 -0.013952782 -0.0067657159 -0.021430542 -0.013662089 -13.509178 0 6100 -13.509178 -13.509178 0.0022234401 -0.0010727268 0.0036642349 0.0040788122 -13.509178 0 6200 -13.509178 -13.509178 0.00037285793 0.00048520292 -0.00020716586 0.00084053673 -13.509178 0 6300 -13.509178 -13.509178 -4.9003248e-06 -3.3760966e-05 8.0195724e-05 -6.1135732e-05 -13.509178 0 6308 -13.509178 -13.509178 -0.00013273963 -2.9229149e-05 -0.00015913647 -0.00020985328 -13.509178 0 Loop time of 20.6482 on 1 procs for 2847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.2493821716 -13.5091782412 -13.5091782412 Force two-norm initial, final = 3.94089 9.10895e-07 Force max component initial, final = 3.73984 6.79541e-07 Final line search alpha, max atom move = 1 6.79541e-07 Iterations, force evaluations = 2847 5681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.311 | 19.311 | 19.311 | 0.0 | 93.53 Neigh | 0.68582 | 0.68582 | 0.68582 | 0.0 | 3.32 Comm | 0.20137 | 0.20137 | 0.20137 | 0.0 | 0.98 Output | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4487 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 Neighbor list builds = 697 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 : 6308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6308 -13.509528 -13.509528 0.57818629 0.78099076 0.78288668 0.17068145 -13.509528 0 6400 -13.509528 -13.509528 -0.00062953622 -0.0003044264 -6.6710722e-05 -0.0015174715 -13.509528 0 6500 -13.509528 -13.509528 0.00021271487 0.00029197659 0.00026180133 8.4366699e-05 -13.509528 0 6600 -13.509528 -13.509528 -0.00010257275 -4.7421651e-05 -0.00010220869 -0.00015808791 -13.509528 0 6673 -13.509528 -13.509528 -1.4094651e-07 -4.8883967e-07 2.3183279e-08 4.2816859e-08 -13.509528 0 Loop time of 2.58885 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.509527658 -13.5095276848 -13.5095276848 Force two-norm initial, final = 0.00362296 2.62325e-08 Force max component initial, final = 0.0025348 7.10177e-09 Final line search alpha, max atom move = 0.5 3.55088e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5108 | 2.5108 | 2.5108 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019745 | 0.019745 | 0.019745 | 0.0 | 0.76 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.02 Other | | 0.05764 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6673 -13.478366 -13.478366 48.375741 -57.148925 76.367039 125.90911 -13.478366 0 6700 -13.484842 -13.484842 3.0219066 -6.6593028 12.773 2.952023 -13.484842 0 6800 -13.485512 -13.485512 -0.75959205 -1.8610361 -1.3495389 0.93179887 -13.485512 0 6900 -13.485633 -13.485633 -0.015282538 -0.10095684 0.019162621 0.035946604 -13.485633 0 7000 -13.485633 -13.485633 -3.2298121e-05 -6.3924505e-05 0.00011625855 -0.0001492284 -13.485633 0 7007 -13.485633 -13.485633 -8.0333826e-06 -8.7824028e-06 6.2255376e-06 -2.1543283e-05 -13.485633 0 Loop time of 2.40321 on 1 procs for 334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4783663147 -13.4856330486 -13.4856330486 Force two-norm initial, final = 0.518937 1.45116e-07 Force max component initial, final = 0.40767 6.97347e-08 Final line search alpha, max atom move = 0.5 3.48673e-08 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.233 | 2.233 | 2.233 | 0.0 | 92.92 Neigh | 0.092058 | 0.092058 | 0.092058 | 0.0 | 3.83 Comm | 0.024634 | 0.024634 | 0.024634 | 0.0 | 1.03 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.02 Other | | 0.05277 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7007 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7007 -13.485621 -13.485621 0.019004694 -0.013004518 0.019610312 0.050408287 -13.485621 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 7007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7007 -13.485621 -13.485621 0.019004694 -0.013004518 0.019610312 0.050408287 -13.485621 0 7100 -13.485621 -13.485621 2.7320614e-05 1.9754347e-05 3.2652585e-05 2.9554909e-05 -13.485621 0 7200 -13.485621 -13.485621 6.775777e-06 1.4073042e-05 3.640527e-06 2.6137622e-06 -13.485621 0 7300 -13.485621 -13.485621 2.0195823e-06 1.7281247e-06 3.4221831e-07 3.9884039e-06 -13.485621 0 7400 -13.485621 -13.485621 -1.8146002e-11 6.718618e-09 9.2507663e-09 -1.6023822e-08 -13.485621 0 7500 -13.485621 -13.485621 2.2418869e-09 2.2191467e-09 2.4291574e-09 2.0773564e-09 -13.485621 0 7600 -13.485621 -13.485621 -2.5803026e-09 -3.869399e-09 -4.3476563e-09 4.7614764e-10 -13.485621 0 7700 -13.485621 -13.485621 1.8142662e-10 7.7158932e-11 6.7574417e-11 3.9954651e-10 -13.485621 0 7705 -13.485621 -13.485621 -2.8567151e-10 1.4732221e-11 -1.4063552e-10 -7.3111122e-10 -13.485621 0 Loop time of 4.81702 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4856213891 -13.4856213906 -13.4856213906 Force two-norm initial, final = 0.000183627 2.79695e-12 Force max component initial, final = 0.000163406 2.37001e-12 Final line search alpha, max atom move = 1 2.37001e-12 Iterations, force evaluations = 698 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6707 | 4.6707 | 4.6707 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037101 | 0.037101 | 0.037101 | 0.0 | 0.77 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.02 Other | | 0.1079 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7705 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7705 -13.485618 -13.485618 0.0061720596 -0.0042496786 0.0063789555 0.016386902 -13.485618 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 7705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7705 -13.485618 -13.485618 0.0061720596 -0.0042496786 0.0063789555 0.016386902 -13.485618 0 7800 -13.485618 -13.485618 -6.3080842e-06 -2.6077194e-06 -3.2316335e-06 -1.30849e-05 -13.485618 0 7810 -13.485618 -13.485618 -2.0602547e-06 1.9492008e-06 6.1523853e-06 -1.428235e-05 -13.485618 0 Loop time of 0.726697 on 1 procs for 105 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 = -13.4856177668 -13.485617767 -13.485617767 Force two-norm initial, final = 5.97676e-05 5.52702e-08 Force max component initial, final = 5.31206e-05 4.62984e-08 Final line search alpha, max atom move = 1 4.62984e-08 Iterations, force evaluations = 105 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70481 | 0.70481 | 0.70481 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055826 | 0.0055826 | 0.0055826 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Other | | 0.0161 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7810 -13.485622 -13.485622 -0.006670429 0.0044960449 -0.0068373482 -0.017669984 -13.485622 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 7810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7810 -13.485622 -13.485622 -0.006670429 0.0044960449 -0.0068373482 -0.017669984 -13.485622 0 7900 -13.485622 -13.485622 1.4598567e-05 6.2498663e-06 -6.3108032e-05 0.00010065387 -13.485622 0 8000 -13.485622 -13.485622 4.8431669e-07 -1.4742662e-06 -1.9267928e-06 4.8540091e-06 -13.485622 0 8100 -13.485622 -13.485622 1.8292363e-06 3.1156641e-06 2.2601766e-06 1.1186826e-07 -13.485622 0 8165 -13.485622 -13.485622 -3.8422977e-09 -3.8305698e-08 2.2116844e-08 4.6619607e-09 -13.485622 0 Loop time of 2.46631 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4856221784 -13.4856221786 -13.4856221786 Force two-norm initial, final = 6.41888e-05 2.69457e-09 Force max component initial, final = 5.72799e-05 6.26231e-10 Final line search alpha, max atom move = 0.5 3.13115e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3921 | 2.3921 | 2.3921 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 0.76 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.02 Other | | 0.0548 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8165 -13.485619 -13.485619 0.0049394823 -0.0033402834 0.005074911 0.013083819 -13.485619 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 8165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8165 -13.485619 -13.485619 0.0049394823 -0.0033402834 0.005074911 0.013083819 -13.485619 0 8181 -13.485619 -13.485619 0.0027347664 0.0039356667 0.0034518812 0.00081675118 -13.485619 0 Loop time of 0.103904 on 1 procs for 16 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4856189683 -13.4856189684 -13.4856189684 Force two-norm initial, final = 4.75668e-05 1.71892e-05 Force max component initial, final = 4.24132e-05 1.27581e-05 Final line search alpha, max atom move = 1 1.27581e-05 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10071 | 0.10071 | 0.10071 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.02 Other | | 0.002336 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8181 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8181 -13.485618 -13.485618 0.0044640753 0.0027814844 0.005220998 0.0053897434 -13.485618 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 8181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8181 -13.485618 -13.485618 0.0044640753 0.0027814844 0.005220998 0.0053897434 -13.485618 0 8200 -13.485618 -13.485618 7.8750281e-05 0.00043970108 -0.00039061516 0.00018716492 -13.485618 0 8300 -13.485618 -13.485618 2.6158166e-05 7.9468843e-05 3.0377581e-05 -3.1371927e-05 -13.485618 0 8400 -13.485618 -13.485618 2.1946239e-05 2.3147919e-05 3.4517673e-05 8.1731236e-06 -13.485618 0 8500 -13.485618 -13.485618 3.213879e-06 3.6508434e-06 6.38149e-06 -3.9069652e-07 -13.485618 0 8582 -13.485618 -13.485618 3.436032e-10 -1.7405848e-08 -6.6484103e-09 2.5085068e-08 -13.485618 0 Loop time of 2.79549 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.485617767 -13.485617767 -13.485617767 Force two-norm initial, final = 2.61178e-05 7.03528e-10 Force max component initial, final = 1.74717e-05 1.26865e-10 Final line search alpha, max atom move = 0.5 6.34325e-11 Iterations, force evaluations = 401 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7112 | 2.7112 | 2.7112 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02114 | 0.02114 | 0.02114 | 0.0 | 0.76 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.02 Other | | 0.06243 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8582 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8582 -13.485619 -13.485619 -0.0014808641 0.0010317296 -0.0015365077 -0.0039378142 -13.485619 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 8582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8582 -13.485619 -13.485619 -0.0014808641 0.0010317296 -0.0015365077 -0.0039378142 -13.485619 0 8597 -13.485619 -13.485619 -7.740719e-06 -5.7967942e-05 4.9258726e-05 -1.4512941e-05 -13.485619 0 Loop time of 0.112939 on 1 procs for 15 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4856185744 -13.4856185744 -13.4856185744 Force two-norm initial, final = 1.43965e-05 4.07686e-07 Force max component initial, final = 1.2765e-05 1.87912e-07 Final line search alpha, max atom move = 0.5 9.39559e-08 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10948 | 0.10948 | 0.10948 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.03 Other | | 0.002517 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8597 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8597 -13.485618 -13.485618 0.0011339748 -0.00084709383 0.0012307275 0.0030182907 -13.485618 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 8597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8597 -13.485618 -13.485618 0.0011339748 -0.00084709383 0.0012307275 0.0030182907 -13.485618 0 8600 -13.485618 -13.485618 -9.6572053e-05 0.00097479642 -0.0023772792 0.0011127666 -13.485618 0 8617 -13.485618 -13.485618 1.9087922e-07 1.6763571e-05 -1.8434242e-05 2.2433093e-06 -13.485618 0 Loop time of 0.148889 on 1 procs for 20 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4856179196 -13.4856179196 -13.4856179196 Force two-norm initial, final = 1.11383e-05 9.98834e-08 Force max component initial, final = 9.78425e-06 5.97574e-08 Final line search alpha, max atom move = 0.5 2.98787e-08 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14442 | 0.14442 | 0.14442 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.77 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Other | | 0.003254 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8617 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8617 -13.485618 -13.485618 0.00033936299 -0.00022587589 0.00033662535 0.00090733952 -13.485618 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 8617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8617 -13.485618 -13.485618 0.00033936299 -0.00022587589 0.00033662535 0.00090733952 -13.485618 0 8700 -13.485618 -13.485618 -8.769099e-06 -7.3459856e-06 -8.2740883e-06 -1.0687223e-05 -13.485618 0 8800 -13.485618 -13.485618 5.9931809e-09 -1.4343778e-08 8.684844e-09 2.3638476e-08 -13.485618 0 8900 -13.485618 -13.485618 8.0401955e-11 -7.4354418e-12 3.2894998e-10 -8.030867e-11 -13.485618 0 8916 -13.485618 -13.485618 1.3388371e-11 1.4709819e-10 3.6637703e-11 -1.4357078e-10 -13.485618 0 Loop time of 2.11145 on 1 procs for 299 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 = -13.485617767 -13.485617767 -13.485617767 Force two-norm initial, final = 3.30412e-06 7.60966e-13 Force max component initial, final = 2.94128e-06 4.76841e-13 Final line search alpha, max atom move = 1 4.76841e-13 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0472 | 2.0472 | 2.0472 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016294 | 0.016294 | 0.016294 | 0.0 | 0.77 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.02 Other | | 0.04741 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8916 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8916 -13.485618 -13.485618 -0.00046337232 0.00030383978 -0.0004713415 -0.0012226153 -13.485618 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 8916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8916 -13.485618 -13.485618 -0.00046337232 0.00030383978 -0.0004713415 -0.0012226153 -13.485618 0 9000 -13.485618 -13.485618 -2.5511971e-07 -2.9410717e-06 -1.1930528e-06 3.3687654e-06 -13.485618 0 9100 -13.485618 -13.485618 -5.3090362e-08 1.5780952e-07 3.9693636e-08 -3.5677424e-07 -13.485618 0 9156 -13.485618 -13.485618 -6.5188112e-09 7.3307677e-10 -4.6587175e-09 -1.5630793e-08 -13.485618 0 Loop time of 1.63569 on 1 procs for 240 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.4856181166 -13.4856181166 -13.4856181166 Force two-norm initial, final = 4.42523e-06 7.55856e-11 Force max component initial, final = 3.96329e-06 5.06696e-11 Final line search alpha, max atom move = 1 5.06696e-11 Iterations, force evaluations = 240 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5869 | 1.5869 | 1.5869 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012062 | 0.012062 | 0.012062 | 0.0 | 0.74 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Other | | 0.03643 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9156 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9156 -13.485618 -13.485618 0.00033199876 -0.00022022995 0.00033896762 0.00087725862 -13.485618 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 9156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9156 -13.485618 -13.485618 0.00033199876 -0.00022022995 0.00033896762 0.00087725862 -13.485618 0 9167 -13.485618 -13.485618 3.2405382e-06 3.1724407e-06 3.7740215e-06 2.7751524e-06 -13.485618 0 Loop time of 0.0805659 on 1 procs for 11 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.485617879 -13.485617879 -13.485617879 Force two-norm initial, final = 3.17999e-06 8.93095e-08 Force max component initial, final = 2.84377e-06 3.05424e-08 Final line search alpha, max atom move = 0.5 1.52712e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078247 | 0.078247 | 0.078247 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.02 Other | | 0.001719 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9167 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9167 -13.485618 -13.485618 0.00013460939 -8.0437967e-05 0.00013614534 0.00034812079 -13.485618 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 9167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9167 -13.485618 -13.485618 0.00013460939 -8.0437967e-05 0.00013614534 0.00034812079 -13.485618 0 9172 -13.485618 -13.485618 -6.9754993e-07 -7.2700664e-07 -4.7010255e-07 -8.955406e-07 -13.485618 0 Loop time of 0.040807 on 1 procs for 5 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.485617767 -13.485617767 -13.485617767 Force two-norm initial, final = 1.25915e-06 9.58466e-08 Force max component initial, final = 1.12849e-06 2.86946e-08 Final line search alpha, max atom move = 0.5 1.43473e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039706 | 0.039706 | 0.039706 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.01 Other | | 0.0008025 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9172 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9172 -13.485618 -13.485618 -6.9965203e-05 5.2282397e-05 -7.4699241e-05 -0.00018747877 -13.485618 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 9172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9172 -13.485618 -13.485618 -6.9965203e-05 5.2282397e-05 -7.4699241e-05 -0.00018747877 -13.485618 0 9200 -13.485618 -13.485618 5.3169599e-06 -7.5803744e-05 4.568171e-05 4.6072913e-05 -13.485618 0 9300 -13.485618 -13.485618 2.1575253e-06 7.2155639e-07 3.230132e-06 2.5208877e-06 -13.485618 0 9324 -13.485618 -13.485618 -4.6045973e-08 -6.9696288e-08 -6.260518e-08 -5.8364509e-09 -13.485618 0 Loop time of 1.09251 on 1 procs for 152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4856177805 -13.4856177805 -13.4856177805 Force two-norm initial, final = 7.14851e-07 4.84058e-10 Force max component initial, final = 6.07741e-07 2.25931e-10 Final line search alpha, max atom move = 0.5 1.12966e-10 Iterations, force evaluations = 152 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0592 | 1.0592 | 1.0592 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083368 | 0.0083368 | 0.0083368 | 0.0 | 0.76 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Other | | 0.02463 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9324 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9324 -13.485618 -13.485618 5.966734e-05 -4.3651892e-05 6.2877014e-05 0.0001597769 -13.485618 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 9324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9324 -13.485618 -13.485618 5.966734e-05 -4.3651892e-05 6.2877014e-05 0.0001597769 -13.485618 0 9400 -13.485618 -13.485618 -1.2168745e-06 -9.8402293e-07 -1.3062248e-06 -1.3603757e-06 -13.485618 0 9500 -13.485618 -13.485618 1.0758744e-07 -1.0074819e-08 9.5563991e-08 2.3727316e-07 -13.485618 0 9600 -13.485618 -13.485618 4.5007017e-08 -3.8721236e-08 7.6830941e-08 9.6911345e-08 -13.485618 0 9700 -13.485618 -13.485618 -3.5014578e-08 4.4549968e-09 -4.3350911e-08 -6.6147821e-08 -13.485618 0 9800 -13.485618 -13.485618 -8.0564627e-10 -7.0060637e-10 -2.9069554e-10 -1.4256369e-09 -13.485618 0 9849 -13.485618 -13.485618 -1.2588497e-11 -1.4268095e-11 -1.5495039e-11 -8.0023566e-12 -13.485618 0 Loop time of 3.84367 on 1 procs for 525 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 = -13.485617758 -13.4856177581 -13.4856177581 Force two-norm initial, final = 5.90807e-07 1.27935e-13 Force max component initial, final = 5.17941e-07 5.02295e-14 Final line search alpha, max atom move = 1 5.02295e-14 Iterations, force evaluations = 525 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7266 | 3.7266 | 3.7266 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029073 | 0.029073 | 0.029073 | 0.0 | 0.76 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.08713 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9849 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9849 -13.485618 -13.485618 9.5542754e-06 -9.4272576e-06 1.1289504e-05 2.680058e-05 -13.485618 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 9849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9849 -13.485618 -13.485618 9.5542754e-06 -9.4272576e-06 1.1289504e-05 2.680058e-05 -13.485618 0 9869 -13.485618 -13.485618 -2.7781498e-09 -2.4475355e-07 5.9189341e-07 -3.5547431e-07 -13.485618 0 Loop time of 0.143066 on 1 procs for 20 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.485617767 -13.485617767 -13.485617767 Force two-norm initial, final = 1.15462e-07 3.61199e-09 Force max component initial, final = 8.68782e-08 1.91871e-09 Final line search alpha, max atom move = 0.5 9.59356e-10 Iterations, force evaluations = 20 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13856 | 0.13856 | 0.13856 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Other | | 0.003304 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9869 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9869 -13.485618 -13.485618 1.4899681e-06 1.9949865e-07 1.4033932e-06 2.8670125e-06 -13.485618 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 9869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9869 -13.485618 -13.485618 1.4899681e-06 1.9949865e-07 1.4033932e-06 2.8670125e-06 -13.485618 0 9889 -13.485618 -13.485618 1.9382227e-08 -9.0676786e-08 2.5542788e-08 1.2328068e-07 -13.485618 0 Loop time of 0.119479 on 1 procs for 20 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4856177586 -13.4856177586 -13.4856177586 Force two-norm initial, final = 2.41765e-08 1.54054e-09 Force max component initial, final = 9.29386e-09 3.99633e-10 Final line search alpha, max atom move = 0.5 1.99817e-10 Iterations, force evaluations = 20 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11572 | 0.11572 | 0.11572 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Other | | 0.002742 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9889 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9889 -13.485618 -13.485618 -1.1027644e-05 8.8923064e-06 -1.2075472e-05 -2.9899766e-05 -13.485618 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 9889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9889 -13.485618 -13.485618 -1.1027644e-05 8.8923064e-06 -1.2075472e-05 -2.9899766e-05 -13.485618 0 9898 -13.485618 -13.485618 -3.2448064e-09 -1.9719761e-08 -1.5717e-07 1.6715534e-07 -13.485618 0 Loop time of 0.0545869 on 1 procs for 9 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.4856177581 -13.485617758 -13.485617758 Force two-norm initial, final = 1.15292e-07 6.75017e-09 Force max component initial, final = 9.69246e-08 2.44806e-09 Final line search alpha, max atom move = 0.5 1.22403e-09 Iterations, force evaluations = 9 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052846 | 0.052846 | 0.052846 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Other | | 0.00123 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:14 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 ***********************************************************